# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/08eee938-259f-496c-822d-ffa297fcacfb/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 Rb2WS4 / Pnma (62) / materials id 17048](https://mdr.nims.go.jp/datasets/9d6c0e8e-5780-45e2-9665-209f7cad5dc0) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.704782240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.971536010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.380020970000000 ] # c points: - symbol: S # 1 coordinates: [ 0.525403360000000, 0.250000000000000, 0.108665250000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.474596640000000, 0.750000000000000, 0.891334750000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.025403360000000, 0.250000000000000, 0.391334750000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.974596640000000, 0.750000000000000, 0.608665250000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.156339490000000, 0.004120740000000, 0.855051060000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.843660510000000, 0.504120740000000, 0.144948940000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.656339490000000, 0.495879260000000, 0.644948940000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.343660510000000, 0.995879260000000, 0.355051060000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.843660510000000, 0.995879260000000, 0.144948940000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.156339490000000, 0.495879260000000, 0.855051060000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.343660510000000, 0.504120740000000, 0.355051060000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.656339490000000, 0.004120740000000, 0.644948940000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.713799970000000, 0.750000000000000, 0.398979420000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.286200030000000, 0.250000000000000, 0.601020580000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.213799970000000, 0.750000000000000, 0.101020580000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.786200030000000, 0.250000000000000, 0.898979420000000 ] mass: 32.065000 - symbol: Rb # 17 coordinates: [ 0.156873940000000, 0.250000000000000, 0.107149900000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.843126060000000, 0.750000000000000, 0.892850100000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.656873940000000, 0.250000000000000, 0.392850100000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.343126060000000, 0.750000000000000, 0.607149900000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.959521850000000, 0.250000000000000, 0.665348790000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.040478150000000, 0.750000000000000, 0.334651210000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.459521850000000, 0.250000000000000, 0.834651210000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.540478150000000, 0.750000000000000, 0.165348790000000 ] mass: 85.467800 - symbol: W # 25 coordinates: [ 0.747933280000000, 0.250000000000000, 0.073618530000000 ] mass: 183.840000 - symbol: W # 26 coordinates: [ 0.252066720000000, 0.750000000000000, 0.926381470000000 ] mass: 183.840000 - symbol: W # 27 coordinates: [ 0.247933280000000, 0.250000000000000, 0.426381470000000 ] mass: 183.840000 - symbol: W # 28 coordinates: [ 0.752066720000000, 0.750000000000000, 0.573618530000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - [ 0.103041982320667, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143440412351825, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.080775307442795 ] # c*unit_cell: lattice: - [ 9.704782240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.971536010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.380020970000000 ] # c points: - symbol: S # 1 coordinates: [ 0.525403360000000, 0.250000000000000, 0.108665250000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.474596640000000, 0.750000000000000, 0.891334750000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.025403360000000, 0.250000000000000, 0.391334750000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.974596640000000, 0.750000000000000, 0.608665250000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.156339490000000, 0.004120740000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.843660510000000, 0.504120740000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.656339490000000, 0.495879260000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.343660510000000, 0.995879260000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.843660510000000, 0.995879260000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.156339490000000, 0.495879260000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.343660510000000, 0.504120740000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.656339490000000, 0.004120740000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.713799970000000, 0.750000000000000, 0.398979420000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.286200030000000, 0.250000000000000, 0.601020580000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.213799970000000, 0.750000000000000, 0.101020580000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.786200030000000, 0.250000000000000, 0.898979420000000 ] mass: 32.065000 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.156873940000000, 0.250000000000000, 0.107149900000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.843126060000000, 0.750000000000000, 0.892850100000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.656873940000000, 0.250000000000000, 0.392850100000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.343126060000000, 0.750000000000000, 0.607149900000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.959521850000000, 0.250000000000000, 0.665348790000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.040478150000000, 0.750000000000000, 0.334651210000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.459521850000000, 0.250000000000000, 0.834651210000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.540478150000000, 0.750000000000000, 0.165348790000000 ] mass: 85.467800 reduced_to: 24 - symbol: W # 25 coordinates: [ 0.747933280000000, 0.250000000000000, 0.073618530000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 26 coordinates: [ 0.252066720000000, 0.750000000000000, 0.926381470000000 ] mass: 183.840000 reduced_to: 26 - symbol: W # 27 coordinates: [ 0.247933280000000, 0.250000000000000, 0.426381470000000 ] mass: 183.840000 reduced_to: 27 - symbol: W # 28 coordinates: [ 0.752066720000000, 0.750000000000000, 0.573618530000000 ] mass: 183.840000 reduced_to: 28supercell: lattice: - [ 19.409564480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.943072020000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.380020970000000 ] # c points: - symbol: S # 1 coordinates: [ 0.262701680000000, 0.125000000000000, 0.108665250000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.762701680000000, 0.125000000000000, 0.108665250000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.262701680000000, 0.625000000000000, 0.108665250000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.762701680000000, 0.625000000000000, 0.108665250000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.237298320000000, 0.375000000000000, 0.891334750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.737298320000000, 0.375000000000000, 0.891334750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.237298320000000, 0.875000000000000, 0.891334750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.737298320000000, 0.875000000000000, 0.891334750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.012701680000000, 0.125000000000000, 0.391334750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.512701680000000, 0.125000000000000, 0.391334750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.012701680000000, 0.625000000000000, 0.391334750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.512701680000000, 0.625000000000000, 0.391334750000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.487298320000000, 0.375000000000000, 0.608665250000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.987298320000000, 0.375000000000000, 0.608665250000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.487298320000000, 0.875000000000000, 0.608665250000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.987298320000000, 0.875000000000000, 0.608665250000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.078169745000000, 0.002060370000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.578169745000000, 0.002060370000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.078169745000000, 0.502060370000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.578169745000000, 0.502060370000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.421830255000000, 0.252060370000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.921830255000000, 0.252060370000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.421830255000000, 0.752060370000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.921830255000000, 0.752060370000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.328169745000000, 0.247939630000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.828169745000000, 0.247939630000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.328169745000000, 0.747939630000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.828169745000000, 0.747939630000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.171830255000000, 0.497939630000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.671830255000000, 0.497939630000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.171830255000000, 0.997939630000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.671830255000000, 0.997939630000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.421830255000000, 0.497939630000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.921830255000000, 0.497939630000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.421830255000000, 0.997939630000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.921830255000000, 0.997939630000000, 0.144948940000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.078169745000000, 0.247939630000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.578169745000000, 0.247939630000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.078169745000000, 0.747939630000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.578169745000000, 0.747939630000000, 0.855051060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.171830255000000, 0.252060370000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.671830255000000, 0.252060370000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.171830255000000, 0.752060370000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.671830255000000, 0.752060370000000, 0.355051060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.328169745000000, 0.002060370000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.828169745000000, 0.002060370000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.328169745000000, 0.502060370000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.828169745000000, 0.502060370000000, 0.644948940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.356899985000000, 0.375000000000000, 0.398979420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.856899985000000, 0.375000000000000, 0.398979420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.356899985000000, 0.875000000000000, 0.398979420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.856899985000000, 0.875000000000000, 0.398979420000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.143100015000000, 0.125000000000000, 0.601020580000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.643100015000000, 0.125000000000000, 0.601020580000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.143100015000000, 0.625000000000000, 0.601020580000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.643100015000000, 0.625000000000000, 0.601020580000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.106899985000000, 0.375000000000000, 0.101020580000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.606899985000000, 0.375000000000000, 0.101020580000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.106899985000000, 0.875000000000000, 0.101020580000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.606899985000000, 0.875000000000000, 0.101020580000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.393100015000000, 0.125000000000000, 0.898979420000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.893100015000000, 0.125000000000000, 0.898979420000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.393100015000000, 0.625000000000000, 0.898979420000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.893100015000000, 0.625000000000000, 0.898979420000000 ] mass: 32.065000 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.078436970000000, 0.125000000000000, 0.107149900000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.578436970000000, 0.125000000000000, 0.107149900000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.078436970000000, 0.625000000000000, 0.107149900000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.578436970000000, 0.625000000000000, 0.107149900000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.421563030000000, 0.375000000000000, 0.892850100000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.921563030000000, 0.375000000000000, 0.892850100000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.421563030000000, 0.875000000000000, 0.892850100000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.921563030000000, 0.875000000000000, 0.892850100000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.328436970000000, 0.125000000000000, 0.392850100000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.828436970000000, 0.125000000000000, 0.392850100000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.328436970000000, 0.625000000000000, 0.392850100000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.828436970000000, 0.625000000000000, 0.392850100000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.171563030000000, 0.375000000000000, 0.607149900000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 78 coordinates: [ 0.671563030000000, 0.375000000000000, 0.607149900000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 79 coordinates: [ 0.171563030000000, 0.875000000000000, 0.607149900000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 80 coordinates: [ 0.671563030000000, 0.875000000000000, 0.607149900000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 81 coordinates: [ 0.479760925000000, 0.125000000000000, 0.665348790000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 82 coordinates: [ 0.979760925000000, 0.125000000000000, 0.665348790000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 83 coordinates: [ 0.479760925000000, 0.625000000000000, 0.665348790000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 84 coordinates: [ 0.979760925000000, 0.625000000000000, 0.665348790000000 ] mass: 85.467800 reduced_to: 81 - symbol: Rb # 85 coordinates: [ 0.020239075000000, 0.375000000000000, 0.334651210000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 86 coordinates: [ 0.520239075000000, 0.375000000000000, 0.334651210000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 87 coordinates: [ 0.020239075000000, 0.875000000000000, 0.334651210000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 88 coordinates: [ 0.520239075000000, 0.875000000000000, 0.334651210000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 89 coordinates: [ 0.229760925000000, 0.125000000000000, 0.834651210000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 90 coordinates: [ 0.729760925000000, 0.125000000000000, 0.834651210000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 91 coordinates: [ 0.229760925000000, 0.625000000000000, 0.834651210000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 92 coordinates: [ 0.729760925000000, 0.625000000000000, 0.834651210000000 ] mass: 85.467800 reduced_to: 89 - symbol: Rb # 93 coordinates: [ 0.270239075000000, 0.375000000000000, 0.165348790000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 94 coordinates: [ 0.770239075000000, 0.375000000000000, 0.165348790000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 95 coordinates: [ 0.270239075000000, 0.875000000000000, 0.165348790000000 ] mass: 85.467800 reduced_to: 93 - symbol: Rb # 96 coordinates: [ 0.770239075000000, 0.875000000000000, 0.165348790000000 ] mass: 85.467800 reduced_to: 93 - symbol: W # 97 coordinates: [ 0.373966640000000, 0.125000000000000, 0.073618530000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 98 coordinates: [ 0.873966640000000, 0.125000000000000, 0.073618530000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 99 coordinates: [ 0.373966640000000, 0.625000000000000, 0.073618530000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 100 coordinates: [ 0.873966640000000, 0.625000000000000, 0.073618530000000 ] mass: 183.840000 reduced_to: 97 - symbol: W # 101 coordinates: [ 0.126033360000000, 0.375000000000000, 0.926381470000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 102 coordinates: [ 0.626033360000000, 0.375000000000000, 0.926381470000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 103 coordinates: [ 0.126033360000000, 0.875000000000000, 0.926381470000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 104 coordinates: [ 0.626033360000000, 0.875000000000000, 0.926381470000000 ] mass: 183.840000 reduced_to: 101 - symbol: W # 105 coordinates: [ 0.123966640000000, 0.125000000000000, 0.426381470000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 106 coordinates: [ 0.623966640000000, 0.125000000000000, 0.426381470000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 107 coordinates: [ 0.123966640000000, 0.625000000000000, 0.426381470000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 108 coordinates: [ 0.623966640000000, 0.625000000000000, 0.426381470000000 ] mass: 183.840000 reduced_to: 105 - symbol: W # 109 coordinates: [ 0.376033360000000, 0.375000000000000, 0.573618530000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 110 coordinates: [ 0.876033360000000, 0.375000000000000, 0.573618530000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 111 coordinates: [ 0.376033360000000, 0.875000000000000, 0.573618530000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 112 coordinates: [ 0.876033360000000, 0.875000000000000, 0.573618530000000 ] mass: 183.840000 reduced_to: 109born_effective_charge:- # 1 (S) - [ -2.666924140000000, 0.000000000000000, 0.288960160000000 ] - [ 0.000000000000000, -0.427060640000000, 0.000000000000000 ] - [ 0.374664300000000, 0.000000000000000, -0.528498140000000 ]- # 2 (S) - [ -2.666924140000000, 0.000000000000000, 0.288960160000000 ] - [ 0.000000000000000, -0.427060640000000, 0.000000000000000 ] - [ 0.374664300000000, 0.000000000000000, -0.528498140000000 ]- # 3 (S) - [ -2.666924140000000, 0.000000000000000, -0.288960160000000 ] - [ 0.000000000000000, -0.427060640000000, 0.000000000000000 ] - [ -0.374664300000000, 0.000000000000000, -0.528498140000000 ]- # 4 (S) - [ -2.666924140000000, 0.000000000000000, -0.288960160000000 ] - [ 0.000000000000000, -0.427060640000000, 0.000000000000000 ] - [ -0.374664300000000, 0.000000000000000, -0.528498140000000 ]- # 5 (S) - [ -0.841210600000000, 0.676324680000000, -0.417692110000000 ] - [ 0.794648740000000, -2.065946160000000, 0.763884430000000 ] - [ -0.328307380000000, 0.719406450000000, -0.744702430000000 ]- # 6 (S) - [ -0.841210600000000, -0.676324680000000, -0.417692110000000 ] - [ -0.794648740000000, -2.065946160000000, -0.763884430000000 ] - [ -0.328307380000000, -0.719406450000000, -0.744702430000000 ]- # 7 (S) - [ -0.841210600000000, -0.676324680000000, 0.417692110000000 ] - [ -0.794648740000000, -2.065946160000000, 0.763884430000000 ] - [ 0.328307380000000, 0.719406450000000, -0.744702430000000 ]- # 8 (S) - [ -0.841210600000000, 0.676324680000000, 0.417692110000000 ] - [ 0.794648740000000, -2.065946160000000, -0.763884430000000 ] - [ 0.328307380000000, -0.719406450000000, -0.744702430000000 ]- # 9 (S) - [ -0.841210600000000, 0.676324680000000, -0.417692110000000 ] - [ 0.794648740000000, -2.065946160000000, 0.763884430000000 ] - [ -0.328307380000000, 0.719406450000000, -0.744702430000000 ]- # 10 (S) - [ -0.841210600000000, -0.676324680000000, -0.417692110000000 ] - [ -0.794648740000000, -2.065946160000000, -0.763884430000000 ] - [ -0.328307380000000, -0.719406450000000, -0.744702430000000 ]- # 11 (S) - [ -0.841210600000000, -0.676324680000000, 0.417692110000000 ] - [ -0.794648740000000, -2.065946160000000, 0.763884430000000 ] - [ 0.328307380000000, 0.719406450000000, -0.744702430000000 ]- # 12 (S) - [ -0.841210600000000, 0.676324680000000, 0.417692110000000 ] - [ 0.794648740000000, -2.065946160000000, -0.763884430000000 ] - [ 0.328307380000000, -0.719406450000000, -0.744702430000000 ]- # 13 (S) - [ -0.533022950000000, 0.000000000000000, -0.459037840000000 ] - [ 0.000000000000000, -0.519848320000000, 0.000000000000000 ] - [ -0.315116580000000, 0.000000000000000, -2.649309980000000 ]- # 14 (S) - [ -0.533022950000000, 0.000000000000000, -0.459037840000000 ] - [ 0.000000000000000, -0.519848320000000, 0.000000000000000 ] - [ -0.315116580000000, 0.000000000000000, -2.649309980000000 ]- # 15 (S) - [ -0.533022950000000, 0.000000000000000, 0.459037840000000 ] - [ 0.000000000000000, -0.519848320000000, 0.000000000000000 ] - [ 0.315116580000000, 0.000000000000000, -2.649309980000000 ]- # 16 (S) - [ -0.533022950000000, 0.000000000000000, 0.459037840000000 ] - [ 0.000000000000000, -0.519848320000000, 0.000000000000000 ] - [ 0.315116580000000, 0.000000000000000, -2.649309980000000 ]- # 17 (Rb) - [ 1.426515400000000, 0.000000000000000, -0.009556480000000 ] - [ 0.000000000000000, 1.196765460000000, 0.000000000000000 ] - [ -0.003891560000000, 0.000000000000000, 1.211442050000000 ]- # 18 (Rb) - [ 1.426515400000000, 0.000000000000000, -0.009556480000000 ] - [ 0.000000000000000, 1.196765460000000, 0.000000000000000 ] - [ -0.003891560000000, 0.000000000000000, 1.211442050000000 ]- # 19 (Rb) - [ 1.426515400000000, 0.000000000000000, 0.009556480000000 ] - [ 0.000000000000000, 1.196765460000000, 0.000000000000000 ] - [ 0.003891560000000, 0.000000000000000, 1.211442050000000 ]- # 20 (Rb) - [ 1.426515400000000, 0.000000000000000, 0.009556480000000 ] - [ 0.000000000000000, 1.196765460000000, 0.000000000000000 ] - [ 0.003891560000000, 0.000000000000000, 1.211442050000000 ]- # 21 (Rb) - [ 1.213873430000000, 0.000000000000000, -0.073609460000000 ] - [ 0.000000000000000, 1.439268240000000, 0.000000000000000 ] - [ -0.141198460000000, 0.000000000000000, 1.389742770000000 ]- # 22 (Rb) - [ 1.213873430000000, 0.000000000000000, -0.073609460000000 ] - [ 0.000000000000000, 1.439268240000000, 0.000000000000000 ] - [ -0.141198460000000, 0.000000000000000, 1.389742770000000 ]- # 23 (Rb) - [ 1.213873430000000, 0.000000000000000, 0.073609460000000 ] - [ 0.000000000000000, 1.439268240000000, 0.000000000000000 ] - [ 0.141198460000000, 0.000000000000000, 1.389742770000000 ]- # 24 (Rb) - [ 1.213873430000000, 0.000000000000000, 0.073609460000000 ] - [ 0.000000000000000, 1.439268240000000, 0.000000000000000 ] - [ 0.141198460000000, 0.000000000000000, 1.389742770000000 ]- # 25 (W) - [ 2.241979450000000, 0.000000000000000, -0.077837010000000 ] - [ 0.000000000000000, 2.442767580000000, 0.000000000000000 ] - [ -0.006572200000000, 0.000000000000000, 2.066028170000000 ]- # 26 (W) - [ 2.241979450000000, 0.000000000000000, -0.077837010000000 ] - [ 0.000000000000000, 2.442767580000000, 0.000000000000000 ] - [ -0.006572200000000, 0.000000000000000, 2.066028170000000 ]- # 27 (W) - [ 2.241979450000000, 0.000000000000000, 0.077837010000000 ] - [ 0.000000000000000, 2.442767580000000, 0.000000000000000 ] - [ 0.006572200000000, 0.000000000000000, 2.066028170000000 ]- # 28 (W) - [ 2.241979450000000, 0.000000000000000, 0.077837010000000 ] - [ 0.000000000000000, 2.442767580000000, 0.000000000000000 ] - [ 0.006572200000000, 0.000000000000000, 2.066028170000000 ]dielectric_constant: - [ 4.064108490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.436869270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.201822710000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2108744700000000, 0.0000000000000000, 0.0347694900000000 ] - [ 0.0012104300000000, 0.0000000000000000, -0.0017650800000000 ] - [ -0.0020332700000000, 0.0000000000000000, -0.0012920700000000 ] - [ 0.0007858800000000, 0.0000000000000000, -0.0017182200000000 ] - [ -0.0004352100000000, -0.0007358100000000, 0.0021412600000000 ] - [ 0.0011365000000000, 0.0000098700000000, 0.0015116100000000 ] - [ -0.0004352100000000, 0.0007358100000000, 0.0021412600000000 ] - [ 0.0011365000000000, -0.0000098700000000, 0.0015116100000000 ] - [ 0.0009559100000000, 0.0000000000000000, 0.0016567100000000 ] - [ 0.0009500400000000, 0.0000000000000000, 0.0020440600000000 ] - [ 0.0001459100000000, 0.0000000000000000, 0.0016544800000000 ] - [ 0.0001422200000000, 0.0000000000000000, 0.0016956200000000 ] - [ -0.0001706200000000, 0.0000258100000000, -0.0017513700000000 ] - [ 0.0008546200000000, -0.0000675600000000, -0.0015411900000000 ] - [ -0.0001706200000000, -0.0000258100000000, -0.0017513700000000 ] - [ 0.0008546200000000, 0.0000675600000000, -0.0015411900000000 ] - [ 0.0039724000000000, -0.0083750400000000, 0.0047434400000000 ] - [ 0.0043141800000000, -0.0095947300000000, 0.0047797000000000 ] - [ 0.0041198300000000, -0.0095975300000000, 0.0048668500000000 ] - [ 0.0037481700000000, -0.0087579100000000, 0.0044474700000000 ] - [ 0.0018622400000000, 0.0036010700000000, 0.0016656500000000 ] - [ -0.0032022900000000, -0.0086956300000000, -0.0043715800000000 ] - [ -0.0043196300000000, -0.0098302100000000, -0.0049782200000000 ] - [ -0.0035108300000000, -0.0087445200000000, -0.0044430400000000 ] - [ 0.0033967000000000, 0.0091213300000000, -0.0048295800000000 ] - [ 0.0040353200000000, 0.0091678300000000, -0.0046987500000000 ] - [ 0.0033757900000000, 0.0085792400000000, -0.0043313000000000 ] - [ 0.0040141500000000, 0.0092093200000000, -0.0046956900000000 ] - [ -0.0038381600000000, 0.0088377300000000, 0.0045059200000000 ] - [ -0.0035988500000000, 0.0089595800000000, 0.0045377700000000 ] - [ -0.0032794800000000, 0.0081653600000000, 0.0036655800000000 ] - [ -0.0034503000000000, 0.0086363700000000, 0.0044416500000000 ] - [ -0.0043196300000000, 0.0098302100000000, -0.0049782200000000 ] - [ -0.0035108300000000, 0.0087445200000000, -0.0044430400000000 ] - [ 0.0018622400000000, -0.0036010700000000, 0.0016656500000000 ] - [ -0.0032022900000000, 0.0086956300000000, -0.0043715800000000 ] - [ 0.0039724000000000, 0.0083750400000000, 0.0047434400000000 ] - [ 0.0043141800000000, 0.0095947300000000, 0.0047797000000000 ] - [ 0.0041198300000000, 0.0095975300000000, 0.0048668500000000 ] - [ 0.0037481700000000, 0.0087579100000000, 0.0044474700000000 ] - [ -0.0032794800000000, -0.0081653600000000, 0.0036655800000000 ] - [ -0.0034503000000000, -0.0086363700000000, 0.0044416500000000 ] - [ -0.0038381600000000, -0.0088377300000000, 0.0045059200000000 ] - [ -0.0035988500000000, -0.0089595800000000, 0.0045377700000000 ] - [ 0.0033967000000000, -0.0091213300000000, -0.0048295800000000 ] - [ 0.0040353200000000, -0.0091678300000000, -0.0046987500000000 ] - [ 0.0033757900000000, -0.0085792400000000, -0.0043313000000000 ] - [ 0.0040141500000000, -0.0092093200000000, -0.0046956900000000 ] - [ 0.0026415800000000, 0.0000644100000000, -0.0021112000000000 ] - [ 0.0030858800000000, -0.0000299100000000, -0.0021902400000000 ] - [ 0.0026415800000000, -0.0000644100000000, -0.0021112000000000 ] - [ 0.0030858800000000, 0.0000299100000000, -0.0021902400000000 ] - [ -0.0031558400000000, 0.0000000000000000, 0.0012986200000000 ] - [ -0.0027216000000000, 0.0000000000000000, 0.0025526100000000 ] - [ -0.0030254700000000, 0.0000000000000000, 0.0022269900000000 ] - [ -0.0028276600000000, 0.0000000000000000, 0.0023790200000000 ] - [ 0.0031712700000000, -0.0007439300000000, 0.0028776100000000 ] - [ 0.0032847900000000, 0.0001852300000000, 0.0018652000000000 ] - [ 0.0031712700000000, 0.0007439300000000, 0.0028776100000000 ] - [ 0.0032847900000000, -0.0001852300000000, 0.0018652000000000 ] - [ -0.0050111800000000, 0.0000000000000000, -0.0188595400000000 ] - [ -0.0027025600000000, 0.0000000000000000, -0.0023899500000000 ] - [ -0.0029567300000000, 0.0000000000000000, -0.0026133900000000 ] - [ -0.0027432800000000, 0.0000000000000000, -0.0024459000000000 ] - [ -0.0049629800000000, 0.0000000000000000, -0.0033525800000000 ] - [ -0.0059876000000000, 0.0000000000000000, -0.0035119400000000 ] - [ -0.0041155400000000, 0.0000000000000000, -0.0033235800000000 ] - [ -0.0043165800000000, 0.0000000000000000, -0.0035834600000000 ] - [ 0.0045753100000000, -0.0010955400000000, 0.0041057400000000 ] - [ 0.0036342700000000, 0.0000618800000000, 0.0034850200000000 ] - [ 0.0045753100000000, 0.0010955400000000, 0.0041057400000000 ] - [ 0.0036342700000000, -0.0000618800000000, 0.0034850200000000 ] - [ -0.0018271800000000, 0.0000000000000000, 0.0045881200000000 ] - [ -0.0047203900000000, 0.0000000000000000, 0.0035376700000000 ] - [ -0.0037415900000000, 0.0000000000000000, 0.0034938700000000 ] - [ -0.0044537000000000, 0.0000000000000000, 0.0034980100000000 ] - [ 0.0045366000000000, 0.0003293700000000, -0.0035340800000000 ] - [ 0.0038421200000000, -0.0000785100000000, -0.0034437300000000 ] - [ 0.0045366000000000, -0.0003293700000000, -0.0035340800000000 ] - [ 0.0038421200000000, 0.0000785100000000, -0.0034437300000000 ] - [ -0.0043228100000000, 0.0000000000000000, 0.0026476000000000 ] - [ -0.0044422900000000, 0.0000000000000000, 0.0017945300000000 ] - [ -0.0038983600000000, 0.0000000000000000, 0.0018590100000000 ] - [ -0.0042097000000000, 0.0000000000000000, 0.0016191200000000 ] - [ 0.0035592400000000, 0.0003432300000000, -0.0016348700000000 ] - [ 0.0034820800000000, -0.0005402000000000, -0.0023725500000000 ] - [ 0.0035592400000000, -0.0003432300000000, -0.0016348700000000 ] - [ 0.0034820800000000, 0.0005402000000000, -0.0023725500000000 ] - [ -0.0016686200000000, 0.0000000000000000, -0.0030370200000000 ] - [ -0.0044678500000000, 0.0000000000000000, -0.0017604900000000 ] - [ -0.0033212200000000, 0.0000000000000000, -0.0017603800000000 ] - [ -0.0043430500000000, 0.0000000000000000, -0.0017171100000000 ] - [ 0.0064388600000000, 0.0018740500000000, 0.0021923700000000 ] - [ 0.0034991400000000, 0.0000220800000000, 0.0016725000000000 ] - [ 0.0064388600000000, -0.0018740500000000, 0.0021923700000000 ] - [ 0.0034991400000000, -0.0000220800000000, 0.0016725000000000 ] - [ 0.2013899700000000, 0.0000000000000000, -0.0216565200000000 ] - [ 0.0060744200000000, 0.0000000000000000, 0.0110799700000000 ] - [ 0.0092993500000000, 0.0000000000000000, 0.0118763200000000 ] - [ 0.0064572400000000, 0.0000000000000000, 0.0111932200000000 ] - [ -0.0072720100000000, 0.0010907800000000, -0.0119941100000000 ] - [ -0.0080256400000000, -0.0005305700000000, -0.0109347300000000 ] - [ -0.0072720100000000, -0.0010907800000000, -0.0119941100000000 ] - [ -0.0080256400000000, 0.0005305700000000, -0.0109347300000000 ] - [ 0.0067813700000000, 0.0000000000000000, -0.0108610800000000 ] - [ 0.0061018800000000, 0.0000000000000000, -0.0111854700000000 ] - [ 0.0068920900000000, 0.0000000000000000, -0.0110607500000000 ] - [ 0.0070569600000000, 0.0000000000000000, -0.0112297300000000 ] - [ -0.0073010500000000, -0.0003199600000000, 0.0109989900000000 ] - [ -0.0078730900000000, 0.0000114900000000, 0.0111814800000000 ] - [ -0.0073010500000000, 0.0003199600000000, 0.0109989900000000 ] - [ -0.0078730900000000, -0.0000114900000000, 0.0111814800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2023280200000000, 0.0000000000000000, -0.0361168100000000 ] - [ -0.0013275200000000, 0.0000000000000000, -0.0015181500000000 ] - [ 0.0019111200000000, 0.0000000000000000, -0.0019879900000000 ] - [ -0.0009021900000000, 0.0000000000000000, -0.0015649900000000 ] - [ 0.0005673400000000, 0.0007319200000000, 0.0011437100000000 ] - [ -0.0010193200000000, -0.0000097800000000, 0.0017717100000000 ] - [ 0.0005673400000000, -0.0007319200000000, 0.0011437100000000 ] - [ -0.0010193200000000, 0.0000097800000000, 0.0017717100000000 ] - [ -0.0010679000000000, 0.0000000000000000, 0.0016281000000000 ] - [ -0.0010718400000000, 0.0000000000000000, 0.0012377600000000 ] - [ -0.0002607600000000, 0.0000000000000000, 0.0016292600000000 ] - [ -0.0002619000000000, 0.0000000000000000, 0.0015875500000000 ] - [ 0.0002873700000000, -0.0000259300000000, -0.0015320300000000 ] - [ -0.0007363400000000, 0.0000675300000000, -0.0017416700000000 ] - [ 0.0002873700000000, 0.0000259300000000, -0.0015320300000000 ] - [ -0.0007363400000000, -0.0000675300000000, -0.0017416700000000 ] - [ 0.0035470900000000, -0.0095632500000000, 0.0043749300000000 ] - [ 0.0032032100000000, -0.0083383500000000, 0.0043389000000000 ] - [ 0.0033998500000000, -0.0083365300000000, 0.0042517100000000 ] - [ 0.0037695700000000, -0.0091747600000000, 0.0046704300000000 ] - [ -0.0093664400000000, -0.0213719400000000, -0.0106887500000000 ] - [ -0.0043182200000000, -0.0092381600000000, -0.0047468600000000 ] - [ -0.0032007200000000, -0.0081027000000000, -0.0041416900000000 ] - [ -0.0040074600000000, -0.0091888200000000, -0.0046751900000000 ] - [ 0.0041215800000000, 0.0088111500000000, -0.0042901600000000 ] - [ 0.0034828300000000, 0.0087648500000000, -0.0044192000000000 ] - [ 0.0041422700000000, 0.0093538100000000, -0.0047865300000000 ] - [ 0.0035036500000000, 0.0087230700000000, -0.0044220200000000 ] - [ -0.0036791100000000, 0.0090938600000000, 0.0046117100000000 ] - [ -0.0039186000000000, 0.0089720800000000, 0.0045798800000000 ] - [ -0.0042307500000000, 0.0097684800000000, 0.0054499200000000 ] - [ -0.0040681900000000, 0.0092970800000000, 0.0046770400000000 ] - [ -0.0032007200000000, 0.0081027000000000, -0.0041416900000000 ] - [ -0.0040074600000000, 0.0091888200000000, -0.0046751900000000 ] - [ -0.0093664400000000, 0.0213719400000000, -0.0106887500000000 ] - [ -0.0043182200000000, 0.0092381600000000, -0.0047468600000000 ] - [ 0.0035470900000000, 0.0095632500000000, 0.0043749300000000 ] - [ 0.0032032100000000, 0.0083383500000000, 0.0043389000000000 ] - [ 0.0033998500000000, 0.0083365300000000, 0.0042517100000000 ] - [ 0.0037695700000000, 0.0091747600000000, 0.0046704300000000 ] - [ -0.0042307500000000, -0.0097684800000000, 0.0054499200000000 ] - [ -0.0040681900000000, -0.0092970800000000, 0.0046770400000000 ] - [ -0.0036791100000000, -0.0090938600000000, 0.0046117100000000 ] - [ -0.0039186000000000, -0.0089720800000000, 0.0045798800000000 ] - [ 0.0041215800000000, -0.0088111500000000, -0.0042901600000000 ] - [ 0.0034828300000000, -0.0087648500000000, -0.0044192000000000 ] - [ 0.0041422700000000, -0.0093538100000000, -0.0047865300000000 ] - [ 0.0035036500000000, -0.0087230700000000, -0.0044220200000000 ] - [ 0.0031926700000000, -0.0000661300000000, -0.0025070800000000 ] - [ 0.0027505700000000, 0.0000300700000000, -0.0024243700000000 ] - [ 0.0031926700000000, 0.0000661300000000, -0.0025070800000000 ] - [ 0.0027505700000000, -0.0000300700000000, -0.0024243700000000 ] - [ -0.0026785800000000, 0.0000000000000000, 0.0033187200000000 ] - [ -0.0031149600000000, 0.0000000000000000, 0.0020612100000000 ] - [ -0.0028107400000000, 0.0000000000000000, 0.0023863000000000 ] - [ -0.0030087000000000, 0.0000000000000000, 0.0022370900000000 ] - [ 0.0026651100000000, 0.0007473600000000, 0.0017320300000000 ] - [ 0.0025508900000000, -0.0001853800000000, 0.0027487200000000 ] - [ 0.0026651100000000, -0.0007473600000000, 0.0017320300000000 ] - [ 0.0025508900000000, 0.0001853800000000, 0.0027487200000000 ] - [ -0.0009216700000000, 0.0000000000000000, 0.0140498900000000 ] - [ -0.0031339300000000, 0.0000000000000000, -0.0022235000000000 ] - [ -0.0028800500000000, 0.0000000000000000, -0.0019983300000000 ] - [ -0.0030928200000000, 0.0000000000000000, -0.0021675000000000 ] - [ -0.0034374700000000, 0.0000000000000000, -0.0036579100000000 ] - [ -0.0023152600000000, 0.0000000000000000, -0.0034990100000000 ] - [ -0.0041804100000000, 0.0000000000000000, -0.0036863400000000 ] - [ -0.0039781000000000, 0.0000000000000000, -0.0034263300000000 ] - [ 0.0037222900000000, 0.0010943700000000, 0.0029037400000000 ] - [ 0.0046606700000000, -0.0000624600000000, 0.0035251800000000 ] - [ 0.0037222900000000, -0.0010943700000000, 0.0029037400000000 ] - [ 0.0046606700000000, 0.0000624600000000, 0.0035251800000000 ] - [ -0.0064594500000000, 0.0000000000000000, 0.0024596000000000 ] - [ -0.0035748700000000, 0.0000000000000000, 0.0034717800000000 ] - [ -0.0045528400000000, 0.0000000000000000, 0.0035165300000000 ] - [ -0.0038419400000000, 0.0000000000000000, 0.0035118500000000 ] - [ 0.0037580200000000, -0.0003297600000000, -0.0034752200000000 ] - [ 0.0044530500000000, 0.0000786000000000, -0.0035657500000000 ] - [ 0.0037580200000000, 0.0003297600000000, -0.0034752200000000 ] - [ 0.0044530500000000, -0.0000786000000000, -0.0035657500000000 ] - [ -0.0035987400000000, 0.0000000000000000, 0.0008444600000000 ] - [ -0.0034775400000000, 0.0000000000000000, 0.0016936100000000 ] - [ -0.0040205800000000, 0.0000000000000000, 0.0016289000000000 ] - [ -0.0037107300000000, 0.0000000000000000, 0.0018687300000000 ] - [ 0.0043595500000000, -0.0003437300000000, -0.0018532700000000 ] - [ 0.0044358000000000, 0.0005387800000000, -0.0011172700000000 ] - [ 0.0043595500000000, 0.0003437300000000, -0.0018532700000000 ] - [ 0.0044358000000000, -0.0005387800000000, -0.0011172700000000 ] - [ -0.0062639700000000, 0.0000000000000000, -0.0004767400000000 ] - [ -0.0034516100000000, 0.0000000000000000, -0.0017272400000000 ] - [ -0.0045980700000000, 0.0000000000000000, -0.0017273300000000 ] - [ -0.0035766200000000, 0.0000000000000000, -0.0017710700000000 ] - [ 0.0014712600000000, -0.0018497300000000, 0.0012993500000000 ] - [ 0.0044203500000000, -0.0000224700000000, 0.0018158200000000 ] - [ 0.0014712600000000, 0.0018497300000000, 0.0012993500000000 ] - [ 0.0044203500000000, 0.0000224700000000, 0.0018158200000000 ] - [ -0.1783948000000000, 0.0000000000000000, 0.0420462700000000 ] - [ 0.0082889500000000, 0.0000000000000000, 0.0112841600000000 ] - [ 0.0050694900000000, 0.0000000000000000, 0.0104864800000000 ] - [ 0.0079033700000000, 0.0000000000000000, 0.0111696400000000 ] - [ -0.0071007200000000, -0.0010988800000000, -0.0103610200000000 ] - [ -0.0063359200000000, 0.0005302500000000, -0.0114278400000000 ] - [ -0.0071007200000000, 0.0010988800000000, -0.0103610200000000 ] - [ -0.0063359200000000, -0.0005302500000000, -0.0114278400000000 ] - [ 0.0075656900000000, 0.0000000000000000, -0.0114912600000000 ] - [ 0.0082621500000000, 0.0000000000000000, -0.0111769500000000 ] - [ 0.0074678200000000, 0.0000000000000000, -0.0113015700000000 ] - [ 0.0073049000000000, 0.0000000000000000, -0.0111330300000000 ] - [ -0.0070615000000000, 0.0003192600000000, 0.0113667300000000 ] - [ -0.0064891700000000, -0.0000116400000000, 0.0111815100000000 ] - [ -0.0070615000000000, -0.0003192600000000, 0.0113667300000000 ] - [ -0.0064891700000000, 0.0000116400000000, 0.0111815100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002591400000000, -0.0208729700000000, -0.0017578300000000 ] - [ -0.0000636600000000, -0.0000122300000000, -0.0016410200000000 ] - [ -0.0000568000000000, 0.0004365300000000, -0.0016424700000000 ] - [ -0.0000636300000000, 0.0000062000000000, -0.0016409300000000 ] - [ -0.0006718100000000, 0.0003689400000000, 0.0013920800000000 ] - [ 0.0000703200000000, -0.0000069300000000, 0.0016329200000000 ] - [ 0.0007955100000000, 0.0003664000000000, 0.0018871900000000 ] - [ 0.0000505400000000, -0.0000068700000000, 0.0016494800000000 ] - [ -0.0000634100000000, -0.0000176600000000, 0.0016410200000000 ] - [ -0.0000638100000000, -0.0000175300000000, 0.0016403900000000 ] - [ -0.0000631700000000, 0.0000060500000000, 0.0016408400000000 ] - [ -0.0000620000000000, 0.0000059300000000, 0.0016411100000000 ] - [ 0.0000894300000000, -0.0000047200000000, -0.0016254900000000 ] - [ -0.0000060600000000, 0.0000001800000000, -0.0016627300000000 ] - [ 0.0000367200000000, -0.0000045900000000, -0.0016559300000000 ] - [ 0.0001295000000000, 0.0000000500000000, -0.0016193500000000 ] - [ 0.0039132900000000, -0.0092045100000000, 0.0047251200000000 ] - [ 0.0037917300000000, -0.0090324300000000, 0.0045595500000000 ] - [ 0.0035565400000000, -0.0086514100000000, 0.0044362300000000 ] - [ 0.0037598200000000, -0.0089484300000000, 0.0045543700000000 ] - [ 0.0031560600000000, -0.0130240900000000, -0.0080785600000000 ] - [ -0.0037952700000000, -0.0090211900000000, -0.0045824800000000 ] - [ -0.0037585100000000, -0.0089216400000000, -0.0045845900000000 ] - [ -0.0037202700000000, -0.0089068600000000, -0.0045357600000000 ] - [ 0.0037664200000000, 0.0090061800000000, -0.0046386500000000 ] - [ 0.0037478200000000, 0.0089370000000000, -0.0045488100000000 ] - [ 0.0037652600000000, 0.0089871400000000, -0.0045403300000000 ] - [ 0.0037650700000000, 0.0089845500000000, -0.0045633200000000 ] - [ -0.0038695700000000, 0.0091438100000000, 0.0046795400000000 ] - [ -0.0037643200000000, 0.0089703200000000, 0.0045623400000000 ] - [ -0.0032781700000000, 0.0085289900000000, 0.0040513400000000 ] - [ -0.0037512000000000, 0.0089523500000000, 0.0045525000000000 ] - [ -0.0037545300000000, 0.0089999500000000, -0.0045296100000000 ] - [ -0.0037950600000000, 0.0090187600000000, -0.0045800900000000 ] - [ -0.0106198300000000, 0.0049444100000000, -0.0010514400000000 ] - [ -0.0037212700000000, 0.0089056100000000, -0.0045340000000000 ] - [ 0.0036009000000000, 0.0087226100000000, 0.0043895900000000 ] - [ 0.0037197900000000, 0.0088892300000000, 0.0045544400000000 ] - [ 0.0039570700000000, 0.0092726100000000, 0.0046785700000000 ] - [ 0.0037546700000000, 0.0089771500000000, 0.0045610100000000 ] - [ -0.0042394400000000, -0.0093987000000000, 0.0050694100000000 ] - [ -0.0037647800000000, -0.0089744200000000, 0.0045635300000000 ] - [ -0.0036443500000000, -0.0087808600000000, 0.0044356700000000 ] - [ -0.0037509800000000, -0.0089551900000000, 0.0045532400000000 ] - [ 0.0037483700000000, -0.0089160100000000, -0.0044747800000000 ] - [ 0.0037648600000000, -0.0089855000000000, -0.0045651900000000 ] - [ 0.0037502900000000, -0.0089384200000000, -0.0045758000000000 ] - [ 0.0037476500000000, -0.0089379000000000, -0.0045507700000000 ] - [ 0.0029801700000000, -0.0000327000000000, -0.0023472400000000 ] - [ 0.0029103900000000, 0.0000000400000000, -0.0023248300000000 ] - [ 0.0028562700000000, -0.0000315600000000, -0.0022733600000000 ] - [ 0.0029242200000000, -0.0000001200000000, -0.0022963900000000 ] - [ -0.0029171700000000, -0.0000653500000000, 0.0023114100000000 ] - [ -0.0029181900000000, -0.0000038700000000, 0.0023086000000000 ] - [ -0.0029173700000000, 0.0000339700000000, 0.0023102600000000 ] - [ -0.0029179900000000, 0.0000054100000000, 0.0023088300000000 ] - [ 0.0028133500000000, 0.0001026800000000, 0.0023017900000000 ] - [ 0.0029834900000000, 0.0000209600000000, 0.0022124100000000 ] - [ 0.0030216700000000, 0.0001006500000000, 0.0023135600000000 ] - [ 0.0028504300000000, 0.0000217400000000, 0.0024073500000000 ] - [ -0.0029129200000000, -0.0010295100000000, -0.0022735300000000 ] - [ -0.0029180600000000, -0.0000177700000000, -0.0023087000000000 ] - [ -0.0029176900000000, 0.0000419500000000, -0.0023087700000000 ] - [ -0.0029180000000000, 0.0000174700000000, -0.0023090700000000 ] - [ -0.0041374300000000, 0.0002361800000000, -0.0035050700000000 ] - [ -0.0041438100000000, 0.0001524500000000, -0.0035050900000000 ] - [ -0.0041467600000000, -0.0001603600000000, -0.0035056400000000 ] - [ -0.0041467300000000, -0.0000204200000000, -0.0035053500000000 ] - [ 0.0039494200000000, -0.0000625100000000, 0.0036043100000000 ] - [ 0.0042246700000000, 0.0000016200000000, 0.0035046700000000 ] - [ 0.0043423300000000, -0.0000673800000000, 0.0034047500000000 ] - [ 0.0040708800000000, 0.0000017900000000, 0.0035061600000000 ] - [ -0.0041518800000000, 0.0002415300000000, 0.0035036600000000 ] - [ -0.0041458400000000, 0.0000141000000000, 0.0035053100000000 ] - [ -0.0041478500000000, -0.0000855100000000, 0.0035048200000000 ] - [ -0.0041461900000000, -0.0000138000000000, 0.0035053900000000 ] - [ 0.0041506900000000, -0.0000019200000000, -0.0034244900000000 ] - [ 0.0041469700000000, -0.0000003800000000, -0.0034992000000000 ] - [ 0.0041412400000000, -0.0000010000000000, -0.0035866300000000 ] - [ 0.0041478900000000, -0.0000005700000000, -0.0035119100000000 ] - [ -0.0039590200000000, 0.0000191500000000, 0.0017414600000000 ] - [ -0.0039593700000000, 0.0000593500000000, 0.0017432800000000 ] - [ -0.0039602500000000, -0.0000290300000000, 0.0017434200000000 ] - [ -0.0039597300000000, -0.0000607400000000, 0.0017436200000000 ] - [ 0.0040008100000000, -0.0000076900000000, -0.0017862000000000 ] - [ 0.0040056800000000, -0.0000155700000000, -0.0017623700000000 ] - [ 0.0039211400000000, -0.0000066100000000, -0.0017012100000000 ] - [ 0.0039165400000000, -0.0000173800000000, -0.0017229600000000 ] - [ -0.0039651800000000, 0.0006219800000000, -0.0017353900000000 ] - [ -0.0039591100000000, 0.0000128500000000, -0.0017437000000000 ] - [ -0.0039611300000000, -0.0002144700000000, -0.0017435100000000 ] - [ -0.0039593000000000, -0.0000153700000000, -0.0017437500000000 ] - [ 0.0046849500000000, 0.0011409800000000, 0.0018778200000000 ] - [ 0.0039593400000000, 0.0000018500000000, 0.0017404200000000 ] - [ 0.0032425800000000, 0.0010298100000000, 0.0016361500000000 ] - [ 0.0039628100000000, 0.0000019700000000, 0.0017469600000000 ] - [ 0.0067965200000000, 0.0257364800000000, 0.0112495300000000 ] - [ 0.0071834400000000, 0.0000856200000000, 0.0111815800000000 ] - [ 0.0071766600000000, -0.0001641300000000, 0.0111805600000000 ] - [ 0.0071829100000000, -0.0000746500000000, 0.0111811800000000 ] - [ -0.0063082000000000, -0.0001153000000000, -0.0110491300000000 ] - [ -0.0071715200000000, 0.0000691300000000, -0.0110682500000000 ] - [ -0.0080548400000000, -0.0001133100000000, -0.0113114800000000 ] - [ -0.0071884300000000, 0.0000664200000000, -0.0112943900000000 ] - [ 0.0071826000000000, 0.0010949500000000, -0.0111827600000000 ] - [ 0.0071835700000000, 0.0000030700000000, -0.0111817200000000 ] - [ 0.0071821900000000, -0.0002609500000000, -0.0111817200000000 ] - [ 0.0071816700000000, -0.0000106300000000, -0.0111814600000000 ] - [ -0.0071593400000000, -0.0000622800000000, 0.0111459000000000 ] - [ -0.0071138200000000, 0.0000006700000000, 0.0111808300000000 ] - [ -0.0072027000000000, -0.0000644900000000, 0.0112162300000000 ] - [ -0.0072465500000000, 0.0000006800000000, 0.0111814800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0355099500000000, 0.0000000000000000, -0.0299239000000000 ] - [ -0.0001854900000000, 0.0000000000000000, -0.0016411700000000 ] - [ 0.0002897700000000, 0.0000000000000000, -0.0018046300000000 ] - [ -0.0001379800000000, 0.0000000000000000, -0.0016393000000000 ] - [ 0.0005621200000000, -0.0002474100000000, 0.0017088200000000 ] - [ -0.0000704100000000, -0.0000082800000000, 0.0016562400000000 ] - [ 0.0005621200000000, 0.0002474100000000, 0.0017088200000000 ] - [ -0.0000704100000000, 0.0000082800000000, 0.0016562400000000 ] - [ -0.0004653100000000, 0.0000000000000000, 0.0015531000000000 ] - [ -0.0000748600000000, 0.0000000000000000, 0.0015528000000000 ] - [ -0.0001143400000000, 0.0000000000000000, 0.0016266700000000 ] - [ -0.0000734500000000, 0.0000000000000000, 0.0016265600000000 ] - [ 0.0001706100000000, -0.0000151100000000, -0.0015925900000000 ] - [ -0.0000419900000000, 0.0000217500000000, -0.0016292600000000 ] - [ 0.0001706100000000, 0.0000151100000000, -0.0015925900000000 ] - [ -0.0000419900000000, -0.0000217500000000, -0.0016292600000000 ] - [ 0.0038170300000000, -0.0089544600000000, 0.0045856800000000 ] - [ 0.0036104000000000, -0.0088179700000000, 0.0045020400000000 ] - [ 0.0038157300000000, -0.0089979000000000, 0.0045630600000000 ] - [ 0.0037604600000000, -0.0089969500000000, 0.0045803500000000 ] - [ -0.0004579400000000, -0.0130324100000000, -0.0086860600000000 ] - [ -0.0038172700000000, -0.0090043400000000, -0.0046005100000000 ] - [ -0.0036479000000000, -0.0087077500000000, -0.0044851200000000 ] - [ -0.0037805700000000, -0.0089933500000000, -0.0045799700000000 ] - [ 0.0037952300000000, 0.0090935200000000, -0.0044625000000000 ] - [ 0.0037237200000000, 0.0089471100000000, -0.0045353200000000 ] - [ 0.0037549100000000, 0.0089145700000000, -0.0045307300000000 ] - [ 0.0037218700000000, 0.0089217600000000, -0.0045326200000000 ] - [ -0.0037769800000000, 0.0090090800000000, 0.0045763200000000 ] - [ -0.0037728700000000, 0.0089626700000000, 0.0045552000000000 ] - [ -0.0041320400000000, 0.0096138600000000, 0.0048854100000000 ] - [ -0.0037835200000000, 0.0089828500000000, 0.0045610200000000 ] - [ -0.0036479000000000, 0.0087077500000000, -0.0044851200000000 ] - [ -0.0037805700000000, 0.0089933500000000, -0.0045799700000000 ] - [ -0.0004579400000000, 0.0130324100000000, -0.0086860600000000 ] - [ -0.0038172700000000, 0.0090043400000000, -0.0046005100000000 ] - [ 0.0038170300000000, 0.0089544600000000, 0.0045856800000000 ] - [ 0.0036104000000000, 0.0088179700000000, 0.0045020400000000 ] - [ 0.0038157300000000, 0.0089979000000000, 0.0045630600000000 ] - [ 0.0037604600000000, 0.0089969500000000, 0.0045803500000000 ] - [ -0.0041320400000000, -0.0096138600000000, 0.0048854100000000 ] - [ -0.0037835200000000, -0.0089828500000000, 0.0045610200000000 ] - [ -0.0037769800000000, -0.0090090800000000, 0.0045763200000000 ] - [ -0.0037728700000000, -0.0089626700000000, 0.0045552000000000 ] - [ 0.0037952300000000, -0.0090935200000000, -0.0044625000000000 ] - [ 0.0037237200000000, -0.0089471100000000, -0.0045353200000000 ] - [ 0.0037549100000000, -0.0089145700000000, -0.0045307300000000 ] - [ 0.0037218700000000, -0.0089217600000000, -0.0045326200000000 ] - [ 0.0030027600000000, 0.0000875900000000, -0.0022055000000000 ] - [ 0.0028948300000000, 0.0000129100000000, -0.0023074300000000 ] - [ 0.0030027600000000, -0.0000875900000000, -0.0022055000000000 ] - [ 0.0028948300000000, -0.0000129100000000, -0.0023074300000000 ] - [ -0.0027060000000000, 0.0000000000000000, 0.0030467300000000 ] - [ -0.0029460200000000, 0.0000000000000000, 0.0023140600000000 ] - [ -0.0028939600000000, 0.0000000000000000, 0.0024029700000000 ] - [ -0.0029257900000000, 0.0000000000000000, 0.0023044800000000 ] - [ 0.0029293500000000, 0.0000760400000000, 0.0019234100000000 ] - [ 0.0028942000000000, -0.0000040700000000, 0.0022632900000000 ] - [ 0.0029293500000000, -0.0000760400000000, 0.0019234100000000 ] - [ 0.0028942000000000, 0.0000040700000000, 0.0022632900000000 ] - [ -0.0107919200000000, 0.0000000000000000, -0.0027329500000000 ] - [ -0.0029239800000000, 0.0000000000000000, -0.0023387700000000 ] - [ -0.0029582400000000, 0.0000000000000000, -0.0022052100000000 ] - [ -0.0029217100000000, 0.0000000000000000, -0.0023226700000000 ] - [ -0.0037587900000000, 0.0000000000000000, -0.0033068600000000 ] - [ -0.0039342900000000, 0.0000000000000000, -0.0034674100000000 ] - [ -0.0041649400000000, 0.0000000000000000, -0.0034721600000000 ] - [ -0.0041086200000000, 0.0000000000000000, -0.0034916300000000 ] - [ 0.0042072700000000, 0.0001914200000000, 0.0033857300000000 ] - [ 0.0041533100000000, -0.0000106300000000, 0.0035043400000000 ] - [ 0.0042072700000000, -0.0001914200000000, 0.0033857300000000 ] - [ 0.0041533100000000, 0.0000106300000000, 0.0035043400000000 ] - [ -0.0042975300000000, 0.0000000000000000, 0.0033628000000000 ] - [ -0.0040420600000000, 0.0000000000000000, 0.0035061500000000 ] - [ -0.0042004900000000, 0.0000000000000000, 0.0035403100000000 ] - [ -0.0041099100000000, 0.0000000000000000, 0.0035146000000000 ] - [ 0.0041099300000000, -0.0000876500000000, -0.0036338200000000 ] - [ 0.0041732300000000, 0.0000049400000000, -0.0035238000000000 ] - [ 0.0041099300000000, 0.0000876500000000, -0.0036338200000000 ] - [ 0.0041732300000000, -0.0000049400000000, -0.0035238000000000 ] - [ -0.0039831900000000, 0.0000000000000000, 0.0014830600000000 ] - [ -0.0038941900000000, 0.0000000000000000, 0.0016383500000000 ] - [ -0.0039790000000000, 0.0000000000000000, 0.0017034500000000 ] - [ -0.0039555600000000, 0.0000000000000000, 0.0017117700000000 ] - [ 0.0040490700000000, -0.0001157800000000, -0.0017048300000000 ] - [ 0.0040188700000000, 0.0000424400000000, -0.0016317700000000 ] - [ 0.0040490700000000, 0.0001157800000000, -0.0017048300000000 ] - [ 0.0040188700000000, -0.0000424400000000, -0.0016317700000000 ] - [ -0.0048294400000000, 0.0000000000000000, 0.0012569200000000 ] - [ -0.0038971400000000, 0.0000000000000000, -0.0017519300000000 ] - [ -0.0039782400000000, 0.0000000000000000, -0.0017954400000000 ] - [ -0.0039169700000000, 0.0000000000000000, -0.0017580800000000 ] - [ 0.0037776900000000, -0.0002771600000000, 0.0022468400000000 ] - [ 0.0040100400000000, -0.0000088100000000, 0.0017639600000000 ] - [ 0.0037776900000000, 0.0002771600000000, 0.0022468400000000 ] - [ 0.0040100400000000, 0.0000088100000000, 0.0017639600000000 ] - [ -0.0259056000000000, 0.0000000000000000, 0.0430987600000000 ] - [ 0.0072821700000000, 0.0000000000000000, 0.0112226300000000 ] - [ 0.0067673900000000, 0.0000000000000000, 0.0110194700000000 ] - [ 0.0072524600000000, 0.0000000000000000, 0.0112013600000000 ] - [ -0.0077018600000000, 0.0000688600000000, -0.0108150000000000 ] - [ -0.0070523100000000, 0.0001333800000000, -0.0110905800000000 ] - [ -0.0077018600000000, -0.0000688600000000, -0.0108150000000000 ] - [ -0.0070523100000000, -0.0001333800000000, -0.0110905800000000 ] - [ 0.0071123100000000, 0.0000000000000000, -0.0112195900000000 ] - [ 0.0072777100000000, 0.0000000000000000, -0.0112234300000000 ] - [ 0.0072489400000000, 0.0000000000000000, -0.0112792100000000 ] - [ 0.0071883100000000, 0.0000000000000000, -0.0111806400000000 ] - [ -0.0072484200000000, -0.0000503900000000, 0.0110459400000000 ] - [ -0.0070955100000000, -0.0000133100000000, 0.0111737300000000 ] - [ -0.0072484200000000, 0.0000503900000000, 0.0110459400000000 ] - [ -0.0070955100000000, 0.0000133100000000, 0.0111737300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0353382800000000, 0.0000000000000000, 0.0264816500000000 ] - [ 0.0000612200000000, 0.0000000000000000, -0.0016407500000000 ] - [ -0.0004051200000000, 0.0000000000000000, -0.0014785900000000 ] - [ 0.0000146600000000, 0.0000000000000000, -0.0016427300000000 ] - [ -0.0004365700000000, 0.0002476900000000, 0.0015718100000000 ] - [ 0.0001897600000000, 0.0000083100000000, 0.0016260000000000 ] - [ -0.0004365700000000, -0.0002476900000000, 0.0015718100000000 ] - [ 0.0001897600000000, -0.0000083100000000, 0.0016260000000000 ] - [ 0.0003399800000000, 0.0000000000000000, 0.0017280500000000 ] - [ -0.0000476900000000, 0.0000000000000000, 0.0017278200000000 ] - [ -0.0000072400000000, 0.0000000000000000, 0.0016552400000000 ] - [ -0.0000494300000000, 0.0000000000000000, 0.0016551200000000 ] - [ -0.0000480500000000, 0.0000152000000000, -0.0016892100000000 ] - [ 0.0001609800000000, -0.0000215600000000, -0.0016531200000000 ] - [ -0.0000480500000000, -0.0000152000000000, -0.0016892100000000 ] - [ 0.0001609800000000, 0.0000215600000000, -0.0016531200000000 ] - [ 0.0036979000000000, -0.0089728100000000, 0.0045296800000000 ] - [ 0.0039029200000000, -0.0091061700000000, 0.0046127800000000 ] - [ 0.0036986500000000, -0.0089269300000000, 0.0045514000000000 ] - [ 0.0037538500000000, -0.0089286100000000, 0.0045346700000000 ] - [ -0.0070686400000000, -0.0049196200000000, -0.0004635300000000 ] - [ -0.0036990900000000, -0.0089223100000000, -0.0045155900000000 ] - [ -0.0038652300000000, -0.0092154500000000, -0.0046290800000000 ] - [ -0.0037348100000000, -0.0089328900000000, -0.0045357700000000 ] - [ 0.0037209900000000, 0.0088334300000000, -0.0046512800000000 ] - [ 0.0037904900000000, 0.0089781900000000, -0.0045797700000000 ] - [ 0.0037603500000000, 0.0090110200000000, -0.0045849700000000 ] - [ 0.0037923000000000, 0.0090032500000000, -0.0045824500000000 ] - [ -0.0037376700000000, 0.0089167700000000, 0.0045391100000000 ] - [ -0.0037418600000000, 0.0089622100000000, 0.0045596800000000 ] - [ -0.0033880200000000, 0.0083167600000000, 0.0042394800000000 ] - [ -0.0037320000000000, 0.0089434400000000, 0.0045543600000000 ] - [ -0.0038652300000000, 0.0092154500000000, -0.0046290800000000 ] - [ -0.0037348100000000, 0.0089328900000000, -0.0045357700000000 ] - [ -0.0070686400000000, 0.0049196200000000, -0.0004635300000000 ] - [ -0.0036990900000000, 0.0089223100000000, -0.0045155900000000 ] - [ 0.0036979000000000, 0.0089728100000000, 0.0045296800000000 ] - [ 0.0039029200000000, 0.0091061700000000, 0.0046127800000000 ] - [ 0.0036986500000000, 0.0089269300000000, 0.0045514000000000 ] - [ 0.0037538500000000, 0.0089286100000000, 0.0045346700000000 ] - [ -0.0033880200000000, -0.0083167600000000, 0.0042394800000000 ] - [ -0.0037320000000000, -0.0089434400000000, 0.0045543600000000 ] - [ -0.0037376700000000, -0.0089167700000000, 0.0045391100000000 ] - [ -0.0037418600000000, -0.0089622100000000, 0.0045596800000000 ] - [ 0.0037209900000000, -0.0088334300000000, -0.0046512800000000 ] - [ 0.0037904900000000, -0.0089781900000000, -0.0045797700000000 ] - [ 0.0037603500000000, -0.0090110200000000, -0.0045849700000000 ] - [ 0.0037923000000000, -0.0090032500000000, -0.0045824500000000 ] - [ 0.0028334400000000, -0.0000874200000000, -0.0024154600000000 ] - [ 0.0029405000000000, -0.0000126900000000, -0.0023114600000000 ] - [ 0.0028334400000000, 0.0000874200000000, -0.0024154600000000 ] - [ 0.0029405000000000, 0.0000126900000000, -0.0023114600000000 ] - [ -0.0031288700000000, 0.0000000000000000, 0.0015760000000000 ] - [ -0.0028901500000000, 0.0000000000000000, 0.0023042200000000 ] - [ -0.0029413300000000, 0.0000000000000000, 0.0022160400000000 ] - [ -0.0029099200000000, 0.0000000000000000, 0.0023150100000000 ] - [ 0.0029056000000000, -0.0000740400000000, 0.0026914300000000 ] - [ 0.0029398300000000, 0.0000033000000000, 0.0023582300000000 ] - [ 0.0029056000000000, 0.0000740400000000, 0.0026914300000000 ] - [ 0.0029398300000000, -0.0000033000000000, 0.0023582300000000 ] - [ 0.0050596100000000, 0.0000000000000000, -0.0018764400000000 ] - [ -0.0029119500000000, 0.0000000000000000, -0.0022799100000000 ] - [ -0.0028774800000000, 0.0000000000000000, -0.0024121900000000 ] - [ -0.0029142300000000, 0.0000000000000000, -0.0022960300000000 ] - [ -0.0045184400000000, 0.0000000000000000, -0.0037020000000000 ] - [ -0.0043544800000000, 0.0000000000000000, -0.0035444200000000 ] - [ -0.0041295400000000, 0.0000000000000000, -0.0035387600000000 ] - [ -0.0041851400000000, 0.0000000000000000, -0.0035190500000000 ] - [ 0.0040868300000000, -0.0001882200000000, 0.0036222900000000 ] - [ 0.0041417900000000, 0.0000103800000000, 0.0035062100000000 ] - [ 0.0040868300000000, 0.0001882200000000, 0.0036222900000000 ] - [ 0.0041417900000000, -0.0000103800000000, 0.0035062100000000 ] - [ -0.0039801700000000, 0.0000000000000000, 0.0036976800000000 ] - [ -0.0042504500000000, 0.0000000000000000, 0.0035043200000000 ] - [ -0.0040946700000000, 0.0000000000000000, 0.0034705700000000 ] - [ -0.0041834600000000, 0.0000000000000000, 0.0034960200000000 ] - [ 0.0041834300000000, 0.0000861800000000, -0.0033775000000000 ] - [ 0.0041216700000000, -0.0000048600000000, -0.0034872200000000 ] - [ 0.0041834300000000, -0.0000861800000000, -0.0033775000000000 ] - [ 0.0041216700000000, 0.0000048600000000, -0.0034872200000000 ] - [ -0.0039369600000000, 0.0000000000000000, 0.0020017700000000 ] - [ -0.0040249800000000, 0.0000000000000000, 0.0018478600000000 ] - [ -0.0039416400000000, 0.0000000000000000, 0.0017832900000000 ] - [ -0.0039645100000000, 0.0000000000000000, 0.0017752300000000 ] - [ 0.0038723700000000, 0.0001144100000000, -0.0017824200000000 ] - [ 0.0039031700000000, -0.0000408200000000, -0.0018532700000000 ] - [ 0.0038723700000000, -0.0001144100000000, -0.0017824200000000 ] - [ 0.0039031700000000, 0.0000408200000000, -0.0018532700000000 ] - [ -0.0031157700000000, 0.0000000000000000, -0.0049169400000000 ] - [ -0.0040221100000000, 0.0000000000000000, -0.0017355700000000 ] - [ -0.0039433400000000, 0.0000000000000000, -0.0016923500000000 ] - [ -0.0040025900000000, 0.0000000000000000, -0.0017294900000000 ] - [ 0.0041321500000000, 0.0002715800000000, 0.0012397600000000 ] - [ 0.0039114600000000, 0.0000086500000000, 0.0017234700000000 ] - [ 0.0041321500000000, -0.0002715800000000, 0.0012397600000000 ] - [ 0.0039114600000000, -0.0000086500000000, 0.0017234700000000 ] - [ 0.0399191100000000, 0.0000000000000000, -0.0204023200000000 ] - [ 0.0070824700000000, 0.0000000000000000, 0.0111406000000000 ] - [ 0.0075888600000000, 0.0000000000000000, 0.0113408100000000 ] - [ 0.0071113100000000, 0.0000000000000000, 0.0111615200000000 ] - [ -0.0066646600000000, -0.0000701200000000, -0.0115447500000000 ] - [ -0.0073079600000000, -0.0001326900000000, -0.0112743400000000 ] - [ -0.0066646600000000, 0.0000701200000000, -0.0115447500000000 ] - [ -0.0073079600000000, 0.0001326900000000, -0.0112743400000000 ] - [ 0.0072425000000000, 0.0000000000000000, -0.0111365100000000 ] - [ 0.0070866900000000, 0.0000000000000000, -0.0111400700000000 ] - [ 0.0071138200000000, 0.0000000000000000, -0.0110843800000000 ] - [ 0.0071740900000000, 0.0000000000000000, -0.0111821000000000 ] - [ -0.0071134600000000, 0.0000494800000000, 0.0113177200000000 ] - [ -0.0072645900000000, 0.0000131400000000, 0.0111889600000000 ] - [ -0.0071134600000000, -0.0000494800000000, 0.0113177200000000 ] - [ -0.0072645900000000, -0.0000131400000000, 0.0111889600000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001475400000000, 0.0001553900000000, -0.0015813700000000 ] - [ 0.0004904600000000, 0.0000357900000000, -0.0017859800000000 ] - [ 0.0002962700000000, -0.0001997500000000, -0.0015815100000000 ] - [ -0.0000732300000000, 0.0000026500000000, -0.0016371300000000 ] - [ -0.0004935700000000, 0.0000005500000000, 0.0017478200000000 ] - [ 0.0003091500000000, -0.0000373000000000, 0.0016177400000000 ] - [ 0.0056965600000000, -0.0069537200000000, 0.0049794900000000 ] - [ 0.0006168500000000, 0.0000368100000000, 0.0015817600000000 ] - [ -0.0004226000000000, -0.0000091300000000, 0.0016036800000000 ] - [ 0.0002125100000000, 0.0000084700000000, 0.0016743500000000 ] - [ -0.0004435900000000, -0.0000073900000000, 0.0016434300000000 ] - [ 0.0001918200000000, -0.0000086700000000, 0.0016762600000000 ] - [ 0.0002210700000000, -0.0000065100000000, -0.0016250700000000 ] - [ -0.0000162300000000, -0.0001121100000000, -0.0016210400000000 ] - [ 0.0003690200000000, 0.0000068900000000, -0.0016149800000000 ] - [ 0.0005351300000000, 0.0004787800000000, -0.0012719600000000 ] - [ -0.0569265200000000, 0.0601640700000000, -0.0320093100000000 ] - [ 0.0038884400000000, -0.0090538100000000, 0.0046192700000000 ] - [ 0.0037207700000000, -0.0097724700000000, 0.0045056300000000 ] - [ 0.0038448400000000, -0.0090511700000000, 0.0045996500000000 ] - [ -0.0036318000000000, -0.0088158200000000, -0.0044868600000000 ] - [ -0.0038998700000000, -0.0093021300000000, -0.0047014800000000 ] - [ -0.0036312300000000, -0.0089539000000000, -0.0044787100000000 ] - [ -0.0039000700000000, -0.0088360900000000, -0.0046643800000000 ] - [ 0.0037630800000000, 0.0090068100000000, -0.0045872300000000 ] - [ 0.0037632400000000, 0.0086849400000000, -0.0044589700000000 ] - [ 0.0038782200000000, 0.0091088600000000, -0.0047194100000000 ] - [ 0.0038783400000000, 0.0091544900000000, -0.0045698600000000 ] - [ -0.0037096300000000, 0.0087624300000000, 0.0044826100000000 ] - [ -0.0037040900000000, 0.0089099600000000, 0.0045331100000000 ] - [ -0.0040399600000000, 0.0096532000000000, 0.0049941700000000 ] - [ -0.0036590900000000, 0.0088839400000000, 0.0045026000000000 ] - [ -0.0036146800000000, 0.0087464300000000, -0.0044590000000000 ] - [ -0.0037983800000000, 0.0089038600000000, -0.0045471800000000 ] - [ -0.0036624900000000, 0.0089831600000000, -0.0045058300000000 ] - [ -0.0039472700000000, 0.0093096000000000, -0.0045941900000000 ] - [ 0.0025867100000000, 0.0081197300000000, 0.0038923600000000 ] - [ 0.0038271600000000, 0.0089894800000000, 0.0045858200000000 ] - [ -0.0040875300000000, 0.0060451600000000, -0.0017422100000000 ] - [ 0.0038971100000000, 0.0091186200000000, 0.0046384300000000 ] - [ -0.0038497600000000, -0.0091202200000000, 0.0046270800000000 ] - [ -0.0036831800000000, -0.0089124600000000, 0.0045181200000000 ] - [ -0.0038490700000000, -0.0091855100000000, 0.0047630300000000 ] - [ -0.0036831300000000, -0.0088834100000000, 0.0045188300000000 ] - [ 0.0038085700000000, -0.0089987000000000, -0.0046718700000000 ] - [ 0.0038107500000000, -0.0090396400000000, -0.0045228400000000 ] - [ 0.0037939300000000, -0.0090514200000000, -0.0046005900000000 ] - [ 0.0037940500000000, -0.0091139300000000, -0.0046102300000000 ] - [ 0.0029179700000000, -0.0000119300000000, -0.0023013600000000 ] - [ 0.0029282500000000, -0.0000356400000000, -0.0022625000000000 ] - [ 0.0029293900000000, 0.0000133200000000, -0.0023570700000000 ] - [ 0.0029453400000000, -0.0000044200000000, -0.0019972100000000 ] - [ -0.0029353800000000, 0.0000923600000000, 0.0028534800000000 ] - [ -0.0028557800000000, -0.0000048000000000, 0.0023714500000000 ] - [ -0.0029748400000000, -0.0000908000000000, 0.0020054900000000 ] - [ -0.0028681700000000, 0.0000017700000000, 0.0023712300000000 ] - [ 0.0029586100000000, 0.0000149600000000, 0.0019679500000000 ] - [ 0.0029752300000000, -0.0000200800000000, 0.0022496100000000 ] - [ -0.0012708000000000, 0.0032465100000000, 0.0092543900000000 ] - [ 0.0029814900000000, 0.0000213000000000, 0.0021894700000000 ] - [ -0.0028664300000000, 0.0000933900000000, -0.0023071400000000 ] - [ -0.0020562100000000, -0.0004179800000000, -0.0036919500000000 ] - [ -0.0028125400000000, -0.0001250100000000, -0.0023212700000000 ] - [ -0.0030390400000000, 0.0000820600000000, -0.0022461000000000 ] - [ -0.0034333200000000, -0.0003427400000000, -0.0027809500000000 ] - [ -0.0043501500000000, 0.0000037000000000, -0.0035037100000000 ] - [ -0.0039712500000000, 0.0005988800000000, -0.0037106000000000 ] - [ -0.0042780600000000, -0.0000046000000000, -0.0034965200000000 ] - [ 0.0041149300000000, 0.0000168500000000, 0.0035451400000000 ] - [ 0.0041653600000000, 0.0002148800000000, 0.0034765200000000 ] - [ 0.0035906800000000, -0.0000423300000000, 0.0035432400000000 ] - [ 0.0052873400000000, 0.0000253500000000, 0.0034966100000000 ] - [ -0.0041053900000000, -0.0000620600000000, 0.0034777400000000 ] - [ -0.0042301800000000, 0.0000548500000000, 0.0035501800000000 ] - [ -0.0041949100000000, 0.0000577700000000, 0.0034710000000000 ] - [ -0.0041289400000000, -0.0000411400000000, 0.0034576800000000 ] - [ 0.0042490800000000, 0.0001334800000000, -0.0035418500000000 ] - [ 0.0040503400000000, 0.0000236900000000, -0.0035086200000000 ] - [ 0.0046232000000000, -0.0004164900000000, -0.0032021300000000 ] - [ 0.0039628200000000, -0.0000347600000000, -0.0035231300000000 ] - [ -0.0040895900000000, -0.0000404900000000, 0.0017683000000000 ] - [ -0.0033843000000000, -0.0001604600000000, 0.0023464900000000 ] - [ -0.0040863200000000, 0.0000405200000000, 0.0017657500000000 ] - [ -0.0035288900000000, 0.0002261500000000, 0.0019834500000000 ] - [ 0.0040642400000000, 0.0001490000000000, -0.0016914400000000 ] - [ 0.0038549700000000, 0.0000204000000000, -0.0017704500000000 ] - [ 0.0044307900000000, -0.0000889400000000, -0.0021876800000000 ] - [ 0.0038134500000000, -0.0000210500000000, -0.0017391300000000 ] - [ 0.0003112400000000, 0.0009800700000000, -0.0017617700000000 ] - [ -0.0041881900000000, 0.0000352500000000, -0.0018297400000000 ] - [ -0.0040948600000000, 0.0007799800000000, -0.0015462700000000 ] - [ -0.0040250800000000, -0.0000389600000000, -0.0017086300000000 ] - [ 0.0040909800000000, 0.0000453400000000, 0.0017711200000000 ] - [ 0.0038628800000000, 0.0001237700000000, 0.0017523000000000 ] - [ 0.0035257600000000, -0.0001057900000000, 0.0011055500000000 ] - [ 0.0038179600000000, -0.0001343300000000, 0.0017789600000000 ] - [ 0.0069311200000000, -0.0001126400000000, 0.0111374700000000 ] - [ 0.0069832200000000, -0.0003015700000000, 0.0125122700000000 ] - [ 0.0068025200000000, 0.0001513900000000, 0.0111178700000000 ] - [ 0.0071148200000000, -0.0000036600000000, 0.0110992200000000 ] - [ -0.0062772800000000, 0.0009505200000000, -0.0104297400000000 ] - [ -0.0073869100000000, 0.0000370300000000, -0.0111594500000000 ] - [ 0.0526053100000000, -0.0636911400000000, 0.0202936500000000 ] - [ -0.0075802000000000, -0.0000452100000000, -0.0111324300000000 ] - [ 0.0075850000000000, -0.0004561600000000, -0.0118889300000000 ] - [ 0.0069548500000000, 0.0000194000000000, -0.0112076000000000 ] - [ 0.0075428700000000, 0.0002831500000000, -0.0109526600000000 ] - [ 0.0069607000000000, -0.0000174700000000, -0.0111997700000000 ] - [ -0.0073344800000000, 0.0000337300000000, 0.0111852100000000 ] - [ -0.0070737800000000, 0.0002273100000000, 0.0111157800000000 ] - [ -0.0074397100000000, -0.0000629400000000, 0.0112612200000000 ] - [ -0.0076863600000000, 0.0002926400000000, 0.0110259600000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002735300000000, -0.0001569600000000, -0.0017017800000000 ] - [ -0.0006163300000000, -0.0000363300000000, -0.0014944000000000 ] - [ -0.0004192100000000, 0.0002004000000000, -0.0016999700000000 ] - [ -0.0000480000000000, -0.0000027200000000, -0.0016445100000000 ] - [ 0.0006212200000000, -0.0000032200000000, 0.0015315000000000 ] - [ -0.0001915600000000, 0.0000377400000000, 0.0016643700000000 ] - [ -0.0055374600000000, 0.0068229700000000, -0.0016323800000000 ] - [ -0.0005031000000000, -0.0000368900000000, 0.0017007600000000 ] - [ 0.0003066500000000, 0.0000092600000000, 0.0016781100000000 ] - [ -0.0003368900000000, -0.0000083100000000, 0.0016068700000000 ] - [ 0.0003268100000000, 0.0000076000000000, 0.0016383000000000 ] - [ -0.0003159500000000, 0.0000088700000000, 0.0016051800000000 ] - [ -0.0001013600000000, 0.0000065800000000, -0.0016567200000000 ] - [ 0.0001386800000000, 0.0001127800000000, -0.0016608700000000 ] - [ -0.0002523000000000, -0.0000069100000000, -0.0016671900000000 ] - [ -0.0004195900000000, -0.0004826400000000, -0.0020164200000000 ] - [ 0.0644168600000000, -0.0770053400000000, 0.0406406600000000 ] - [ 0.0036245700000000, -0.0088707000000000, 0.0044942300000000 ] - [ 0.0037888300000000, -0.0081410600000000, 0.0046041300000000 ] - [ 0.0036691200000000, -0.0088744900000000, 0.0045144300000000 ] - [ -0.0038848700000000, -0.0091127500000000, -0.0046309400000000 ] - [ -0.0036130600000000, -0.0086204900000000, -0.0044137300000000 ] - [ -0.0038843400000000, -0.0089722000000000, -0.0046381100000000 ] - [ -0.0036133500000000, -0.0090907800000000, -0.0044507400000000 ] - [ 0.0037507000000000, 0.0089173600000000, -0.0045263700000000 ] - [ 0.0037512700000000, 0.0092435000000000, -0.0046560500000000 ] - [ 0.0036351400000000, 0.0088168500000000, -0.0043942800000000 ] - [ 0.0036349800000000, 0.0087684400000000, -0.0045443600000000 ] - [ -0.0038053600000000, 0.0091644700000000, 0.0046341600000000 ] - [ -0.0038115400000000, 0.0090164200000000, 0.0045835800000000 ] - [ -0.0034729100000000, 0.0082676500000000, 0.0041194200000000 ] - [ -0.0038571900000000, 0.0090432900000000, 0.0046146800000000 ] - [ -0.0039008000000000, 0.0091809600000000, -0.0046558800000000 ] - [ -0.0037153600000000, 0.0090218700000000, -0.0045669400000000 ] - [ -0.0038536800000000, 0.0089436500000000, -0.0046093500000000 ] - [ -0.0035642900000000, 0.0086131300000000, -0.0045212300000000 ] - [ 0.0049320400000000, 0.0098040600000000, 0.0052285900000000 ] - [ 0.0036870200000000, 0.0089364300000000, 0.0045304400000000 ] - [ 0.0115872100000000, 0.0119094000000000, 0.0108167900000000 ] - [ 0.0036164100000000, 0.0088056900000000, 0.0044770900000000 ] - [ -0.0036639800000000, -0.0088049700000000, 0.0044866300000000 ] - [ -0.0038324500000000, -0.0090141800000000, 0.0045966500000000 ] - [ -0.0036631600000000, -0.0087346200000000, 0.0043475300000000 ] - [ -0.0038321700000000, -0.0090429700000000, 0.0045958400000000 ] - [ 0.0037017300000000, -0.0089236600000000, -0.0044407800000000 ] - [ 0.0037038000000000, -0.0088833400000000, -0.0045932100000000 ] - [ 0.0037204100000000, -0.0088731800000000, -0.0045152500000000 ] - [ 0.0037207200000000, -0.0088109900000000, -0.0045055600000000 ] - [ 0.0029173900000000, 0.0000119900000000, -0.0023190900000000 ] - [ 0.0029071300000000, 0.0000360200000000, -0.0023580100000000 ] - [ 0.0029059400000000, -0.0000131400000000, -0.0022618300000000 ] - [ 0.0028891800000000, 0.0000048000000000, -0.0026282300000000 ] - [ -0.0028973300000000, -0.0000932800000000, 0.0017654000000000 ] - [ -0.0029806000000000, 0.0000049700000000, 0.0022471900000000 ] - [ -0.0028595900000000, 0.0000921700000000, 0.0026158000000000 ] - [ -0.0029680000000000, -0.0000017600000000, 0.0022479500000000 ] - [ 0.0028755800000000, -0.0000159800000000, 0.0026565400000000 ] - [ 0.0028596900000000, 0.0000203000000000, 0.0023697300000000 ] - [ 0.0071060000000000, -0.0032102600000000, -0.0046672200000000 ] - [ 0.0028533800000000, -0.0000213500000000, 0.0024310100000000 ] - [ -0.0029708200000000, -0.0000940300000000, -0.0023120600000000 ] - [ -0.0037893800000000, 0.0004233500000000, -0.0009135600000000 ] - [ -0.0030235000000000, 0.0001252800000000, -0.0022971600000000 ] - [ -0.0027954000000000, -0.0000830400000000, -0.0023725600000000 ] - [ -0.0048705300000000, 0.0003474000000000, -0.0042359200000000 ] - [ -0.0039416700000000, -0.0000036900000000, -0.0035069900000000 ] - [ -0.0043257700000000, -0.0006055600000000, -0.0032965100000000 ] - [ -0.0040149300000000, 0.0000048200000000, -0.0035143100000000 ] - [ 0.0041795900000000, -0.0000164900000000, 0.0034652600000000 ] - [ 0.0041283700000000, -0.0002164800000000, 0.0035343500000000 ] - [ 0.0047071600000000, 0.0000415600000000, 0.0034679000000000 ] - [ 0.0029206600000000, -0.0000761000000000, 0.0035246900000000 ] - [ -0.0041885700000000, 0.0000629400000000, 0.0035329700000000 ] - [ -0.0040633100000000, -0.0000555800000000, 0.0034602600000000 ] - [ -0.0040986100000000, -0.0000584900000000, 0.0035394000000000 ] - [ -0.0041651700000000, 0.0000418400000000, 0.0035534900000000 ] - [ 0.0040439700000000, -0.0001338400000000, -0.0034682000000000 ] - [ 0.0042447800000000, -0.0000237800000000, -0.0035019700000000 ] - [ 0.0036708500000000, 0.0004110100000000, -0.0038226900000000 ] - [ 0.0043335300000000, 0.0000352100000000, -0.0034872500000000 ] - [ -0.0038290400000000, 0.0000412600000000, 0.0017185900000000 ] - [ -0.0045463400000000, 0.0001775500000000, 0.0011158300000000 ] - [ -0.0038326600000000, -0.0000408600000000, 0.0017214500000000 ] - [ -0.0043951700000000, -0.0002268500000000, 0.0015022800000000 ] - [ 0.0038547000000000, -0.0001498700000000, -0.0017964800000000 ] - [ 0.0040666300000000, -0.0000204900000000, -0.0017165800000000 ] - [ 0.0034843200000000, 0.0000895900000000, -0.0012951900000000 ] - [ 0.0041089200000000, 0.0000211000000000, -0.0017485100000000 ] - [ -0.0080993000000000, -0.0008890800000000, -0.0017406100000000 ] - [ -0.0037299200000000, -0.0000358400000000, -0.0016569300000000 ] - [ -0.0038220000000000, -0.0007831000000000, -0.0019405800000000 ] - [ -0.0038942900000000, 0.0000395600000000, -0.0017789900000000 ] - [ 0.0038281100000000, -0.0000449600000000, 0.0017161200000000 ] - [ 0.0040584200000000, -0.0001246000000000, 0.0017348900000000 ] - [ 0.0043986700000000, 0.0001056200000000, 0.0023843200000000 ] - [ 0.0041040800000000, 0.0001356200000000, 0.0017078300000000 ] - [ 0.0074345400000000, 0.0001132500000000, 0.0112256800000000 ] - [ 0.0073763900000000, 0.0003068100000000, 0.0098411400000000 ] - [ 0.0075604900000000, -0.0001518000000000, 0.0112446300000000 ] - [ 0.0072476700000000, 0.0000038200000000, 0.0112633400000000 ] - [ -0.0080853900000000, -0.0009579400000000, -0.0119346700000000 ] - [ -0.0069725300000000, -0.0000366900000000, -0.0112040200000000 ] - [ -0.0669763600000000, 0.0626213800000000, -0.0421166300000000 ] - [ -0.0067765000000000, 0.0000459500000000, -0.0112315100000000 ] - [ 0.0067726800000000, 0.0004594500000000, -0.0104734900000000 ] - [ 0.0074095600000000, -0.0000192800000000, -0.0111553700000000 ] - [ 0.0068134800000000, -0.0002869600000000, -0.0114108300000000 ] - [ 0.0074033100000000, 0.0000180100000000, -0.0111631900000000 ] - [ -0.0070255000000000, -0.0000343000000000, 0.0111778400000000 ] - [ -0.0072895700000000, -0.0002293500000000, 0.0112483300000000 ] - [ -0.0069184600000000, 0.0000593900000000, 0.0111011200000000 ] - [ -0.0066693300000000, -0.0002968400000000, 0.0113389000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005379500000000, -0.0002411600000000, -0.0016323900000000 ] - [ -0.0006858300000000, -0.0000717900000000, -0.0014964800000000 ] - [ -0.0006872400000000, 0.0003109500000000, -0.0016767700000000 ] - [ 0.0001519800000000, 0.0000145900000000, -0.0016751800000000 ] - [ 0.0009227100000000, 0.0000389000000000, 0.0013853000000000 ] - [ -0.0001650700000000, 0.0000562300000000, 0.0016713100000000 ] - [ -0.0123866300000000, -0.0039885500000000, 0.0056502300000000 ] - [ -0.0002110700000000, -0.0000576000000000, 0.0016814700000000 ] - [ -0.0002142700000000, 0.0000453000000000, 0.0017716400000000 ] - [ -0.0002582500000000, -0.0000240900000000, 0.0016245800000000 ] - [ 0.0003296000000000, 0.0000246500000000, 0.0015926800000000 ] - [ -0.0003001500000000, 0.0000234600000000, 0.0015993200000000 ] - [ 0.0000526200000000, 0.0000076600000000, -0.0016408100000000 ] - [ -0.0000729300000000, 0.0001817600000000, -0.0016867800000000 ] - [ -0.0002721900000000, -0.0000110300000000, -0.0016602300000000 ] - [ -0.0007284800000000, -0.0004334400000000, -0.0022791500000000 ] - [ 0.0708689200000000, -0.1629557500000000, 0.0722170400000000 ] - [ 0.0036664700000000, -0.0089807200000000, 0.0045408600000000 ] - [ 0.0029391800000000, -0.0068472600000000, 0.0037939400000000 ] - [ 0.0036691700000000, -0.0088312800000000, 0.0045078100000000 ] - [ -0.0037662800000000, -0.0089593400000000, -0.0045704800000000 ] - [ -0.0038860600000000, -0.0088097400000000, -0.0045072800000000 ] - [ -0.0039057900000000, -0.0089595900000000, -0.0046579100000000 ] - [ -0.0034162200000000, -0.0088066100000000, -0.0044413600000000 ] - [ 0.0040372400000000, 0.0092794500000000, -0.0047985000000000 ] - [ 0.0037123700000000, 0.0092786700000000, -0.0046524000000000 ] - [ 0.0035635700000000, 0.0086543600000000, -0.0043041100000000 ] - [ 0.0036130300000000, 0.0086577200000000, -0.0044249600000000 ] - [ -0.0039596400000000, 0.0094934600000000, 0.0047718600000000 ] - [ -0.0038110800000000, 0.0090434000000000, 0.0045840000000000 ] - [ -0.0030646100000000, 0.0075000500000000, 0.0038642700000000 ] - [ -0.0038368400000000, 0.0089906900000000, 0.0045931800000000 ] - [ -0.0039743600000000, 0.0093767400000000, -0.0047328600000000 ] - [ -0.0038173800000000, 0.0092899400000000, -0.0046867600000000 ] - [ -0.0037371300000000, 0.0085302600000000, -0.0044628300000000 ] - [ -0.0034078100000000, 0.0082335400000000, -0.0042684400000000 ] - [ 0.0045932600000000, 0.0151457500000000, 0.0052014900000000 ] - [ 0.0037312200000000, 0.0089791600000000, 0.0045549100000000 ] - [ 0.0066898500000000, 0.0226134900000000, 0.0069564200000000 ] - [ 0.0036017300000000, 0.0088288900000000, 0.0044932600000000 ] - [ -0.0035323800000000, -0.0085560700000000, 0.0043702200000000 ] - [ -0.0038375500000000, -0.0090166900000000, 0.0045983600000000 ] - [ -0.0035999000000000, -0.0085545700000000, 0.0041302800000000 ] - [ -0.0038076500000000, -0.0090157300000000, 0.0045737900000000 ] - [ 0.0036796400000000, -0.0090067300000000, -0.0043102900000000 ] - [ 0.0037221100000000, -0.0090103800000000, -0.0045944700000000 ] - [ 0.0036060200000000, -0.0086648100000000, -0.0044043400000000 ] - [ 0.0036683300000000, -0.0086637900000000, -0.0044447100000000 ] - [ 0.0029313200000000, 0.0000524900000000, -0.0023674800000000 ] - [ 0.0028815100000000, 0.0000686900000000, -0.0024182700000000 ] - [ 0.0029305300000000, -0.0000245400000000, -0.0021728800000000 ] - [ 0.0028588900000000, -0.0000398100000000, -0.0026684900000000 ] - [ -0.0028751500000000, 0.0003919800000000, -0.0001770600000000 ] - [ -0.0029708900000000, -0.0000101500000000, 0.0022694900000000 ] - [ -0.0028342300000000, 0.0001583900000000, 0.0027026200000000 ] - [ -0.0029647600000000, 0.0000122300000000, 0.0022485300000000 ] - [ 0.0026886500000000, 0.0000937600000000, 0.0030670400000000 ] - [ 0.0028733000000000, 0.0000396000000000, 0.0023666300000000 ] - [ 0.0068406800000000, -0.0038436100000000, -0.0113058500000000 ] - [ 0.0028654400000000, -0.0000403900000000, 0.0023459600000000 ] - [ -0.0028501200000000, -0.0002230100000000, -0.0022861500000000 ] - [ -0.0037273700000000, 0.0002793700000000, -0.0006920200000000 ] - [ -0.0030474800000000, 0.0001839800000000, -0.0023036100000000 ] - [ -0.0027047800000000, 0.0000699600000000, -0.0025362100000000 ] - [ -0.0042885700000000, 0.0007855900000000, -0.0044258400000000 ] - [ -0.0040091400000000, 0.0000212100000000, -0.0035020100000000 ] - [ -0.0044732400000000, -0.0013104100000000, -0.0029131200000000 ] - [ -0.0040312900000000, -0.0000216400000000, -0.0035083800000000 ] - [ 0.0040595200000000, -0.0001213200000000, 0.0034425800000000 ] - [ 0.0043342000000000, -0.0003291600000000, 0.0034795900000000 ] - [ 0.0050522300000000, 0.0000715300000000, 0.0035445500000000 ] - [ 0.0052804300000000, 0.0025596400000000, 0.0030048600000000 ] - [ -0.0043193100000000, 0.0001540400000000, 0.0034808200000000 ] - [ -0.0039760800000000, -0.0000140400000000, 0.0034698400000000 ] - [ -0.0040642000000000, -0.0001401200000000, 0.0035733900000000 ] - [ -0.0041985200000000, 0.0000002400000000, 0.0036136400000000 ] - [ 0.0040419100000000, -0.0003851300000000, -0.0033589500000000 ] - [ 0.0042367100000000, -0.0000411300000000, -0.0034996500000000 ] - [ 0.0034685400000000, 0.0011997500000000, -0.0038260900000000 ] - [ 0.0043228000000000, 0.0000507000000000, -0.0035130000000000 ] - [ -0.0038792100000000, 0.0001198000000000, 0.0017458600000000 ] - [ -0.0039331500000000, -0.0002619200000000, 0.0015209000000000 ] - [ -0.0038393100000000, -0.0001119200000000, 0.0017020600000000 ] - [ -0.0045088000000000, -0.0005454500000000, 0.0013012700000000 ] - [ 0.0039577000000000, -0.0003548900000000, -0.0018253200000000 ] - [ 0.0040174800000000, -0.0000596900000000, -0.0017002300000000 ] - [ 0.0033525700000000, 0.0002355200000000, -0.0008648700000000 ] - [ 0.0041044400000000, 0.0000608600000000, -0.0017639500000000 ] - [ -0.0040104500000000, 0.0014869100000000, -0.0019157000000000 ] - [ -0.0037283900000000, 0.0000102200000000, -0.0016559900000000 ] - [ -0.0033889200000000, -0.0013246900000000, -0.0020811600000000 ] - [ -0.0039510600000000, -0.0000075800000000, -0.0018348700000000 ] - [ 0.0037338900000000, -0.0002110500000000, 0.0016553400000000 ] - [ 0.0040459000000000, -0.0001969700000000, 0.0017503300000000 ] - [ 0.0047591500000000, 0.0003269500000000, 0.0026947200000000 ] - [ 0.0040432200000000, 0.0002088500000000, 0.0017747400000000 ] - [ 0.0068269500000000, 0.0002614900000000, 0.0112606500000000 ] - [ 0.0073724000000000, 0.0007070500000000, 0.0095184300000000 ] - [ 0.0077812100000000, -0.0002653600000000, 0.0112668200000000 ] - [ 0.0071004000000000, -0.0003438700000000, 0.0113997200000000 ] - [ -0.0077814300000000, -0.0027665100000000, -0.0117116300000000 ] - [ -0.0069920100000000, -0.0000934200000000, -0.0112035500000000 ] - [ -0.0692569800000000, 0.1397424000000000, -0.0693267300000000 ] - [ -0.0069311900000000, 0.0001015500000000, -0.0111748400000000 ] - [ 0.0068816800000000, 0.0009481500000000, -0.0093683200000000 ] - [ 0.0073386100000000, 0.0000164800000000, -0.0111640600000000 ] - [ 0.0068217300000000, -0.0006227400000000, -0.0115609300000000 ] - [ 0.0073924700000000, -0.0000164500000000, -0.0111656800000000 ] - [ -0.0071370100000000, -0.0004472000000000, 0.0111922700000000 ] - [ -0.0070825800000000, -0.0003309400000000, 0.0112689500000000 ] - [ -0.0069641700000000, 0.0000764800000000, 0.0111108100000000 ] - [ -0.0064908600000000, -0.0001231000000000, 0.0113017600000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006580000000000, 0.0002398200000000, -0.0016494400000000 ] - [ 0.0005625900000000, 0.0000710500000000, -0.0017837800000000 ] - [ 0.0005663100000000, -0.0003101800000000, -0.0016044400000000 ] - [ -0.0002728100000000, -0.0000145900000000, -0.0016060600000000 ] - [ -0.0007945800000000, -0.0000399600000000, 0.0018913300000000 ] - [ 0.0002867500000000, -0.0000561700000000, 0.0016101600000000 ] - [ 0.0125899200000000, 0.0040910600000000, -0.0024601300000000 ] - [ 0.0003387100000000, 0.0000573900000000, 0.0015988100000000 ] - [ 0.0000876300000000, -0.0000457800000000, 0.0015114300000000 ] - [ 0.0001390400000000, 0.0000239900000000, 0.0016572500000000 ] - [ -0.0004528000000000, -0.0000239200000000, 0.0016889400000000 ] - [ 0.0001803400000000, -0.0000234800000000, 0.0016823900000000 ] - [ 0.0000710400000000, -0.0000078700000000, -0.0016403400000000 ] - [ 0.0001912400000000, -0.0001813300000000, -0.0015948600000000 ] - [ 0.0003950900000000, 0.0000107100000000, -0.0016208600000000 ] - [ 0.0008826500000000, 0.0004355100000000, -0.0009822200000000 ] - [ -0.0663393900000000, 0.1495045500000000, -0.0659317100000000 ] - [ 0.0038491600000000, -0.0089471500000000, 0.0045743300000000 ] - [ 0.0045688600000000, -0.0110707500000000, 0.0053146800000000 ] - [ 0.0038458400000000, -0.0090950300000000, 0.0046067500000000 ] - [ -0.0037480300000000, -0.0089660700000000, -0.0045456200000000 ] - [ -0.0036311600000000, -0.0091185400000000, -0.0046105800000000 ] - [ -0.0036087800000000, -0.0089662100000000, -0.0044584700000000 ] - [ -0.0040976200000000, -0.0091156700000000, -0.0046755500000000 ] - [ 0.0034785800000000, 0.0086482300000000, -0.0043173900000000 ] - [ 0.0038009800000000, 0.0086475500000000, -0.0044617000000000 ] - [ 0.0039487700000000, 0.0092716600000000, -0.0048093500000000 ] - [ 0.0039046500000000, 0.0092748100000000, -0.0046912700000000 ] - [ -0.0035567500000000, 0.0084353600000000, 0.0043465900000000 ] - [ -0.0037039600000000, 0.0088829900000000, 0.0045329200000000 ] - [ -0.0044493000000000, 0.0104213400000000, 0.0052515500000000 ] - [ -0.0036772500000000, 0.0089341300000000, 0.0045231800000000 ] - [ -0.0035398800000000, 0.0085496200000000, -0.0043815300000000 ] - [ -0.0036990400000000, 0.0086386900000000, -0.0044290000000000 ] - [ -0.0037765600000000, 0.0093939200000000, -0.0046506600000000 ] - [ -0.0041040400000000, 0.0096850300000000, -0.0048465300000000 ] - [ 0.0029074600000000, 0.0028432900000000, 0.0039001900000000 ] - [ 0.0037842800000000, 0.0089471900000000, 0.0045619900000000 ] - [ 0.0008268700000000, -0.0048593100000000, 0.0021640400000000 ] - [ 0.0039141600000000, 0.0090981700000000, 0.0046239200000000 ] - [ -0.0039823100000000, -0.0093697400000000, 0.0047454400000000 ] - [ -0.0036773000000000, -0.0089101300000000, 0.0045164600000000 ] - [ -0.0039145000000000, -0.0093682900000000, 0.0049830200000000 ] - [ -0.0037057400000000, -0.0089091700000000, 0.0045402300000000 ] - [ 0.0038352900000000, -0.0089226200000000, -0.0048074200000000 ] - [ 0.0037966600000000, -0.0089260400000000, -0.0045259900000000 ] - [ 0.0039087800000000, -0.0092611600000000, -0.0047122200000000 ] - [ 0.0038458000000000, -0.0092601700000000, -0.0046707700000000 ] - [ 0.0029042700000000, -0.0000524800000000, -0.0022528800000000 ] - [ 0.0029537900000000, -0.0000685100000000, -0.0022017400000000 ] - [ 0.0029046500000000, 0.0000241400000000, -0.0024471900000000 ] - [ 0.0029789100000000, 0.0000392100000000, -0.0019422700000000 ] - [ -0.0029591100000000, -0.0003954500000000, 0.0047964000000000 ] - [ -0.0028641300000000, 0.0000096500000000, 0.0023511100000000 ] - [ -0.0030018300000000, -0.0001563500000000, 0.0019181500000000 ] - [ -0.0028702900000000, -0.0000120800000000, 0.0023720900000000 ] - [ 0.0031418800000000, -0.0000945400000000, 0.0015615500000000 ] - [ 0.0029624900000000, -0.0000396300000000, 0.0022528100000000 ] - [ -0.0010916800000000, 0.0039481900000000, 0.0160125400000000 ] - [ 0.0029705800000000, 0.0000401000000000, 0.0022722200000000 ] - [ -0.0029848400000000, 0.0002226100000000, -0.0023318300000000 ] - [ -0.0021090700000000, -0.0002820800000000, -0.0039254900000000 ] - [ -0.0027876200000000, -0.0001837000000000, -0.0023165500000000 ] - [ -0.0031302800000000, -0.0000676400000000, -0.0020854400000000 ] - [ -0.0040054200000000, -0.0007599300000000, -0.0025474200000000 ] - [ -0.0042851500000000, -0.0000209800000000, -0.0035087600000000 ] - [ -0.0038178600000000, 0.0013088900000000, -0.0041024600000000 ] - [ -0.0042631100000000, 0.0000211600000000, -0.0035024500000000 ] - [ 0.0042323100000000, 0.0001207100000000, 0.0035682600000000 ] - [ 0.0039615400000000, 0.0003287200000000, 0.0035309300000000 ] - [ 0.0032396500000000, -0.0000706900000000, 0.0034659100000000 ] - [ 0.0029647900000000, -0.0025765500000000, 0.0040169300000000 ] - [ -0.0039749800000000, -0.0001538900000000, 0.0035297200000000 ] - [ -0.0043165700000000, 0.0000159800000000, 0.0035402000000000 ] - [ -0.0042291600000000, 0.0001395200000000, 0.0034373900000000 ] - [ -0.0040952300000000, -0.0000024600000000, 0.0033966100000000 ] - [ 0.0042519200000000, 0.0003841700000000, -0.0036504000000000 ] - [ 0.0040565800000000, 0.0000408500000000, -0.0035109500000000 ] - [ 0.0048424400000000, -0.0012085200000000, -0.0032054400000000 ] - [ 0.0039680600000000, -0.0000507800000000, -0.0034979800000000 ] - [ -0.0040421500000000, -0.0001195100000000, 0.0017415700000000 ] - [ -0.0040055000000000, 0.0002770400000000, 0.0019391400000000 ] - [ -0.0040818800000000, 0.0001114800000000, 0.0017852700000000 ] - [ -0.0034090200000000, 0.0005421500000000, 0.0021879000000000 ] - [ 0.0039639400000000, 0.0003531400000000, -0.0016629100000000 ] - [ 0.0039020000000000, 0.0000592000000000, -0.0017870000000000 ] - [ 0.0045706500000000, -0.0002335300000000, -0.0026263700000000 ] - [ 0.0038149900000000, -0.0000608900000000, -0.0017232900000000 ] - [ -0.0038495100000000, -0.0014517700000000, -0.0015784500000000 ] - [ -0.0041926900000000, -0.0000091600000000, -0.0018301000000000 ] - [ -0.0045354200000000, 0.0013235100000000, -0.0014037000000000 ] - [ -0.0039702800000000, 0.0000060700000000, -0.0016518800000000 ] - [ 0.0041852000000000, 0.0002102800000000, 0.0018309100000000 ] - [ 0.0038744600000000, 0.0001962900000000, 0.0017367800000000 ] - [ 0.0031624400000000, -0.0003255200000000, 0.0007932300000000 ] - [ 0.0038760400000000, -0.0002083100000000, 0.0017121600000000 ] - [ 0.0075341700000000, -0.0002615700000000, 0.0111008000000000 ] - [ 0.0069865200000000, -0.0006994200000000, 0.0128411800000000 ] - [ 0.0065803200000000, 0.0002643700000000, 0.0110967600000000 ] - [ 0.0072608600000000, 0.0003394400000000, 0.0109646800000000 ] - [ -0.0065708000000000, 0.0027693700000000, -0.0106435700000000 ] - [ -0.0073703200000000, 0.0000932900000000, -0.0111594400000000 ] - [ 0.0578728300000000, -0.1443591400000000, 0.0497944800000000 ] - [ -0.0074351100000000, -0.0001011200000000, -0.0111873000000000 ] - [ 0.0074841400000000, -0.0009466100000000, -0.0129979500000000 ] - [ 0.0070216600000000, -0.0000152400000000, -0.0111995200000000 ] - [ 0.0075415400000000, 0.0006191800000000, -0.0108028400000000 ] - [ 0.0069681600000000, 0.0000154500000000, -0.0111977100000000 ] - [ -0.0072268200000000, 0.0004446400000000, 0.0111710500000000 ] - [ -0.0072762300000000, 0.0003287400000000, 0.0110937700000000 ] - [ -0.0073978600000000, -0.0000739700000000, 0.0112512000000000 ] - [ -0.0079014500000000, 0.0001277100000000, 0.0110598400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001197700000000, 0.0001676600000000, -0.0016124500000000 ] - [ 0.0001582300000000, 0.0000028700000000, -0.0016955800000000 ] - [ 0.0002439000000000, -0.0001196300000000, -0.0016347300000000 ] - [ -0.0001739400000000, -0.0000026000000000, -0.0016175800000000 ] - [ -0.0003526100000000, 0.0000265100000000, 0.0017114900000000 ] - [ 0.0001779700000000, -0.0000224600000000, 0.0016186000000000 ] - [ 0.0062281000000000, 0.0035287900000000, -0.0024684200000000 ] - [ 0.0002498100000000, 0.0000238100000000, 0.0015982600000000 ] - [ 0.0002047000000000, -0.0000819000000000, 0.0017344300000000 ] - [ 0.0000770800000000, 0.0000078400000000, 0.0016632000000000 ] - [ -0.0002900200000000, 0.0000176200000000, 0.0016675700000000 ] - [ 0.0000742900000000, -0.0000066000000000, 0.0016659700000000 ] - [ 0.0000835900000000, -0.0000038500000000, -0.0016427500000000 ] - [ 0.0001152600000000, -0.0001207800000000, -0.0016222100000000 ] - [ 0.0001799200000000, 0.0000062000000000, -0.0016372400000000 ] - [ 0.0009485700000000, 0.0005062000000000, -0.0013221700000000 ] - [ -0.0327912000000000, 0.0605240700000000, -0.0493277000000000 ] - [ 0.0038192300000000, -0.0089796700000000, 0.0045685500000000 ] - [ 0.0037053200000000, -0.0097177300000000, 0.0045339300000000 ] - [ 0.0037996900000000, -0.0090124800000000, 0.0045734900000000 ] - [ -0.0036779700000000, -0.0088638800000000, -0.0045038400000000 ] - [ -0.0038640900000000, -0.0090806500000000, -0.0045994800000000 ] - [ -0.0036854400000000, -0.0089502200000000, -0.0045036500000000 ] - [ -0.0039001100000000, -0.0090136500000000, -0.0045988500000000 ] - [ 0.0036587300000000, 0.0088678400000000, -0.0044862000000000 ] - [ 0.0037870400000000, 0.0087234900000000, -0.0044862500000000 ] - [ 0.0037697900000000, 0.0090957500000000, -0.0047011400000000 ] - [ 0.0039187100000000, 0.0092141100000000, -0.0047007700000000 ] - [ -0.0036814000000000, 0.0087510200000000, 0.0044834500000000 ] - [ -0.0037321800000000, 0.0089379800000000, 0.0045545000000000 ] - [ -0.0041920200000000, 0.0096527700000000, 0.0049663100000000 ] - [ -0.0037014100000000, 0.0089284100000000, 0.0045399900000000 ] - [ -0.0036589800000000, 0.0087881700000000, -0.0044777200000000 ] - [ -0.0037473800000000, 0.0088348900000000, -0.0045030900000000 ] - [ -0.0037056000000000, 0.0090571100000000, -0.0045354000000000 ] - [ -0.0037872400000000, 0.0092480000000000, -0.0046707200000000 ] - [ 0.0030918700000000, 0.0083124800000000, 0.0035403800000000 ] - [ 0.0037849800000000, 0.0089669700000000, 0.0045622400000000 ] - [ -0.0025424000000000, 0.0065807000000000, -0.0022356000000000 ] - [ 0.0038376700000000, 0.0090285300000000, 0.0045859800000000 ] - [ -0.0039632600000000, -0.0093870700000000, 0.0049148600000000 ] - [ -0.0037185900000000, -0.0089461700000000, 0.0045477000000000 ] - [ -0.0038272700000000, -0.0091504700000000, 0.0049158000000000 ] - [ -0.0037179600000000, -0.0089222100000000, 0.0045478000000000 ] - [ 0.0037218000000000, -0.0089283800000000, -0.0047237800000000 ] - [ 0.0038719000000000, -0.0092081100000000, -0.0047225600000000 ] - [ 0.0038094800000000, -0.0090755200000000, -0.0046158800000000 ] - [ 0.0037995600000000, -0.0091161100000000, -0.0046156800000000 ] - [ 0.0029049400000000, -0.0000204000000000, -0.0022843300000000 ] - [ 0.0029435300000000, -0.0000330700000000, -0.0022151600000000 ] - [ 0.0029053600000000, 0.0000035400000000, -0.0023572400000000 ] - [ 0.0029540600000000, -0.0000064400000000, -0.0019635900000000 ] - [ -0.0030634800000000, -0.0006283100000000, 0.0044977700000000 ] - [ -0.0028761500000000, -0.0000033300000000, 0.0023578700000000 ] - [ -0.0029690300000000, -0.0000091800000000, 0.0022158200000000 ] - [ -0.0028861900000000, 0.0000007300000000, 0.0023544900000000 ] - [ 0.0029840900000000, -0.0000261900000000, 0.0020127600000000 ] - [ 0.0029459200000000, -0.0000133000000000, 0.0022730300000000 ] - [ 0.0064341100000000, -0.0074885900000000, 0.0079471200000000 ] - [ 0.0029517700000000, 0.0000133700000000, 0.0022686900000000 ] - [ -0.0029264000000000, 0.0001377800000000, -0.0024362000000000 ] - [ -0.0026192100000000, -0.0000960300000000, -0.0031686500000000 ] - [ -0.0028492500000000, -0.0000795800000000, -0.0023288100000000 ] - [ -0.0030482300000000, -0.0000380700000000, -0.0021852600000000 ] - [ -0.0037606800000000, 0.0000045600000000, -0.0014058600000000 ] - [ -0.0042424700000000, -0.0000030400000000, -0.0035133200000000 ] - [ -0.0039683600000000, 0.0006850000000000, -0.0036623800000000 ] - [ -0.0042101600000000, 0.0000050800000000, -0.0035098900000000 ] - [ 0.0041637800000000, 0.0000263000000000, 0.0035521500000000 ] - [ 0.0041204400000000, 0.0001353500000000, 0.0035456100000000 ] - [ 0.0037002800000000, 0.0000167000000000, 0.0035135100000000 ] - [ 0.0038066300000000, -0.0010465200000000, 0.0039176000000000 ] - [ -0.0040199000000000, -0.0000497500000000, 0.0034619100000000 ] - [ -0.0042559400000000, 0.0000418000000000, 0.0034547300000000 ] - [ -0.0041757100000000, 0.0000491800000000, 0.0034605600000000 ] - [ -0.0041316500000000, -0.0000326500000000, 0.0034237600000000 ] - [ 0.0042092000000000, 0.0002078000000000, -0.0035010100000000 ] - [ 0.0040856700000000, 0.0000180900000000, -0.0035018400000000 ] - [ 0.0048973600000000, -0.0009112300000000, -0.0040054000000000 ] - [ 0.0040057100000000, -0.0000299900000000, -0.0035013000000000 ] - [ -0.0040131700000000, -0.0000371600000000, 0.0017714400000000 ] - [ -0.0032341800000000, -0.0003979800000000, 0.0027946000000000 ] - [ -0.0040189900000000, 0.0000345500000000, 0.0017739400000000 ] - [ -0.0036664900000000, 0.0001810800000000, 0.0020371900000000 ] - [ 0.0039638400000000, 0.0001524300000000, -0.0017767700000000 ] - [ 0.0039132400000000, 0.0000165500000000, -0.0017801900000000 ] - [ 0.0042500600000000, -0.0001550100000000, -0.0022750700000000 ] - [ 0.0038812400000000, -0.0000171800000000, -0.0017601200000000 ] - [ -0.0034163400000000, -0.0005326300000000, -0.0012876100000000 ] - [ -0.0040917600000000, 0.0000181300000000, -0.0017361400000000 ] - [ -0.0041266100000000, 0.0005608800000000, -0.0016461600000000 ] - [ -0.0039823000000000, -0.0000144900000000, -0.0016740500000000 ] - [ 0.0040713700000000, 0.0000638400000000, 0.0017332900000000 ] - [ 0.0039293600000000, 0.0000738300000000, 0.0017225600000000 ] - [ 0.0034709900000000, -0.0001346800000000, 0.0012064000000000 ] - [ 0.0039162100000000, -0.0000815500000000, 0.0017016300000000 ] - [ 0.0069931900000000, -0.0001196600000000, 0.0112463100000000 ] - [ 0.0072133200000000, -0.0002553100000000, 0.0119720600000000 ] - [ 0.0069063700000000, 0.0000879700000000, 0.0111559400000000 ] - [ 0.0072064100000000, 0.0001288000000000, 0.0110679300000000 ] - [ -0.0064018600000000, 0.0008226100000000, -0.0105012100000000 ] - [ -0.0072782600000000, 0.0000284000000000, -0.0111658300000000 ] - [ 0.0243262600000000, -0.0610062600000000, 0.0443030400000000 ] - [ -0.0073526200000000, -0.0000330500000000, -0.0111728400000000 ] - [ 0.0071372900000000, -0.0003409000000000, -0.0127452200000000 ] - [ 0.0070673200000000, 0.0000116800000000, -0.0112074400000000 ] - [ 0.0074449600000000, 0.0003092900000000, -0.0110560400000000 ] - [ 0.0070651900000000, -0.0000101800000000, -0.0111981500000000 ] - [ -0.0072152000000000, 0.0001569400000000, 0.0111662600000000 ] - [ -0.0071816700000000, 0.0002024600000000, 0.0110790600000000 ] - [ -0.0072359200000000, -0.0000207800000000, 0.0111877900000000 ] - [ -0.0080771700000000, 0.0003881600000000, 0.0111131900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002440100000000, -0.0001689700000000, -0.0016698900000000 ] - [ -0.0002777600000000, -0.0000035000000000, -0.0015858800000000 ] - [ -0.0003662400000000, 0.0001213200000000, -0.0016478700000000 ] - [ 0.0000539800000000, 0.0000028100000000, -0.0016643700000000 ] - [ 0.0004793600000000, -0.0000275000000000, 0.0015683300000000 ] - [ -0.0000585200000000, 0.0000228000000000, 0.0016634600000000 ] - [ -0.0061297200000000, -0.0034974800000000, 0.0057532100000000 ] - [ -0.0001298900000000, -0.0000235800000000, 0.0016838600000000 ] - [ -0.0003304100000000, 0.0000831100000000, 0.0015458400000000 ] - [ -0.0001991800000000, -0.0000075100000000, 0.0016182200000000 ] - [ 0.0001691900000000, -0.0000171000000000, 0.0016134800000000 ] - [ -0.0001968800000000, 0.0000068400000000, 0.0016154300000000 ] - [ 0.0000381700000000, 0.0000040300000000, -0.0016387800000000 ] - [ 0.0000045900000000, 0.0001217100000000, -0.0016598400000000 ] - [ -0.0000596400000000, -0.0000062100000000, -0.0016445100000000 ] - [ -0.0008401300000000, -0.0005130700000000, -0.0019684100000000 ] - [ 0.0398578700000000, -0.0775849200000000, 0.0585165200000000 ] - [ 0.0036949600000000, -0.0089461000000000, 0.0045457600000000 ] - [ 0.0038043400000000, -0.0081954400000000, 0.0045757000000000 ] - [ 0.0037148600000000, -0.0089134800000000, 0.0045408400000000 ] - [ -0.0038377600000000, -0.0090633700000000, -0.0046135100000000 ] - [ -0.0036506100000000, -0.0088462700000000, -0.0045179300000000 ] - [ -0.0038300400000000, -0.0089754500000000, -0.0046134100000000 ] - [ -0.0036127600000000, -0.0089103100000000, -0.0045174600000000 ] - [ 0.0038560600000000, 0.0090578700000000, -0.0046282600000000 ] - [ 0.0037270800000000, 0.0092046500000000, -0.0046285100000000 ] - [ 0.0037452100000000, 0.0088292200000000, -0.0044121900000000 ] - [ 0.0035938000000000, 0.0087080600000000, -0.0044114000000000 ] - [ -0.0038331900000000, 0.0091750300000000, 0.0046329200000000 ] - [ -0.0037830200000000, 0.0089879400000000, 0.0045617300000000 ] - [ -0.0033176600000000, 0.0082643600000000, 0.0041448700000000 ] - [ -0.0038139100000000, 0.0089977700000000, 0.0045764400000000 ] - [ -0.0038563500000000, 0.0091395000000000, -0.0046372600000000 ] - [ -0.0037675600000000, 0.0090922700000000, -0.0046119400000000 ] - [ -0.0038096000000000, 0.0088690500000000, -0.0045793600000000 ] - [ -0.0037144500000000, 0.0086693100000000, -0.0044421400000000 ] - [ 0.0044285200000000, 0.0096125300000000, 0.0055793400000000 ] - [ 0.0037299100000000, 0.0089594900000000, 0.0045543800000000 ] - [ 0.0100170100000000, 0.0113743000000000, 0.0113422700000000 ] - [ 0.0036768800000000, 0.0088973400000000, 0.0045303700000000 ] - [ -0.0035481900000000, -0.0085335800000000, 0.0041953500000000 ] - [ -0.0037962600000000, -0.0089794700000000, 0.0045664400000000 ] - [ -0.0036870800000000, -0.0087743200000000, 0.0041962300000000 ] - [ -0.0037966300000000, -0.0090032700000000, 0.0045662800000000 ] - [ 0.0037930300000000, -0.0089970600000000, -0.0043909500000000 ] - [ 0.0036410600000000, -0.0087104200000000, -0.0043892400000000 ] - [ 0.0037050100000000, -0.0088489200000000, -0.0044999300000000 ] - [ 0.0037151500000000, -0.0088085700000000, -0.0045000100000000 ] - [ 0.0029307900000000, 0.0000206900000000, -0.0023359400000000 ] - [ 0.0028915000000000, 0.0000334800000000, -0.0024060400000000 ] - [ 0.0029303900000000, -0.0000032700000000, -0.0022620600000000 ] - [ 0.0028803700000000, 0.0000070500000000, -0.0026626900000000 ] - [ -0.0027661000000000, 0.0006416600000000, 0.0000938600000000 ] - [ -0.0029598400000000, 0.0000036100000000, 0.0022611800000000 ] - [ -0.0028657500000000, 0.0000095600000000, 0.0024069400000000 ] - [ -0.0029496300000000, -0.0000006200000000, 0.0022651400000000 ] - [ 0.0028492400000000, 0.0000238500000000, 0.0026113800000000 ] - [ 0.0028894300000000, 0.0000135300000000, 0.0023459700000000 ] - [ -0.0005296100000000, 0.0073514900000000, -0.0032987000000000 ] - [ 0.0028835200000000, -0.0000132300000000, 0.0023504700000000 ] - [ -0.0029088500000000, -0.0001380600000000, -0.0021813500000000 ] - [ -0.0032161200000000, 0.0000967900000000, -0.0014415600000000 ] - [ -0.0029867800000000, 0.0000805600000000, -0.0022903800000000 ] - [ -0.0027867000000000, 0.0000388900000000, -0.0024340400000000 ] - [ -0.0045335700000000, 0.0000521500000000, -0.0055165200000000 ] - [ -0.0040512500000000, 0.0000033200000000, -0.0034972500000000 ] - [ -0.0043253400000000, -0.0006883800000000, -0.0033446300000000 ] - [ -0.0040835900000000, -0.0000049300000000, -0.0035007500000000 ] - [ 0.0041299100000000, -0.0000262900000000, 0.0034580800000000 ] - [ 0.0041744700000000, -0.0001359600000000, 0.0034641000000000 ] - [ 0.0045977400000000, -0.0000162500000000, 0.0034967900000000 ] - [ 0.0044846400000000, 0.0010517100000000, 0.0030833000000000 ] - [ -0.0042754700000000, 0.0000503200000000, 0.0035490200000000 ] - [ -0.0040370500000000, -0.0000420400000000, 0.0035575100000000 ] - [ -0.0041186000000000, -0.0000493500000000, 0.0035503500000000 ] - [ -0.0041621300000000, 0.0000332700000000, 0.0035879000000000 ] - [ 0.0040841600000000, -0.0002090500000000, -0.0035099800000000 ] - [ 0.0042090300000000, -0.0000180100000000, -0.0035089200000000 ] - [ 0.0033966900000000, 0.0009126300000000, -0.0030148300000000 ] - [ 0.0042900400000000, 0.0000305400000000, -0.0035095100000000 ] - [ -0.0039068000000000, 0.0000377000000000, 0.0017153000000000 ] - [ -0.0047231600000000, 0.0004303400000000, 0.0006604700000000 ] - [ -0.0039010300000000, -0.0000345000000000, 0.0017128300000000 ] - [ -0.0042563400000000, -0.0001819500000000, 0.0014476500000000 ] - [ 0.0039571300000000, -0.0001533400000000, -0.0017101000000000 ] - [ 0.0040075300000000, -0.0000166000000000, -0.0017066800000000 ] - [ 0.0036686300000000, 0.0001553400000000, -0.0012072400000000 ] - [ 0.0040397500000000, 0.0000174100000000, -0.0017268200000000 ] - [ -0.0045166900000000, 0.0005350000000000, -0.0022037300000000 ] - [ -0.0038277900000000, -0.0000183600000000, -0.0017522200000000 ] - [ -0.0037905100000000, -0.0005671600000000, -0.0018435800000000 ] - [ -0.0039377200000000, 0.0000147100000000, -0.0018141600000000 ] - [ 0.0038474100000000, -0.0000639600000000, 0.0017545200000000 ] - [ 0.0039909900000000, -0.0000736400000000, 0.0017651600000000 ] - [ 0.0044510100000000, 0.0001347100000000, 0.0022856400000000 ] - [ 0.0040039600000000, 0.0000817200000000, 0.0017866300000000 ] - [ 0.0073711600000000, 0.0001201400000000, 0.0111155200000000 ] - [ 0.0071426200000000, 0.0002637400000000, 0.0103791400000000 ] - [ 0.0074570600000000, -0.0000892500000000, 0.0112074300000000 ] - [ 0.0071544600000000, -0.0001309300000000, 0.0112946400000000 ] - [ -0.0079630700000000, -0.0008306300000000, -0.0118624400000000 ] - [ -0.0070828200000000, -0.0000279800000000, -0.0111975200000000 ] - [ -0.0382095900000000, 0.0601111400000000, -0.0667631800000000 ] - [ -0.0070079100000000, 0.0000336300000000, -0.0111903100000000 ] - [ 0.0072243600000000, 0.0003449800000000, -0.0096056100000000 ] - [ 0.0072953000000000, -0.0000112200000000, -0.0111553500000000 ] - [ 0.0069158700000000, -0.0003092300000000, -0.0113092000000000 ] - [ 0.0072974900000000, 0.0000107200000000, -0.0111648600000000 ] - [ -0.0071465900000000, -0.0001579100000000, 0.0111967900000000 ] - [ -0.0071799100000000, -0.0002041800000000, 0.0112853600000000 ] - [ -0.0071257400000000, 0.0000204100000000, 0.0111754200000000 ] - [ -0.0062732300000000, -0.0003959300000000, 0.0112493800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003361900000000, 0.0000621200000000, -0.0015565800000000 ] - [ 0.0001052200000000, -0.0000068600000000, -0.0016637100000000 ] - [ -0.0003361900000000, -0.0000621200000000, -0.0015565800000000 ] - [ 0.0001052200000000, 0.0000068600000000, -0.0016637100000000 ] - [ -0.0001756600000000, 0.0000000000000000, 0.0018509600000000 ] - [ 0.0002571800000000, 0.0000000000000000, 0.0016129400000000 ] - [ -0.0000461200000000, 0.0000000000000000, 0.0016643300000000 ] - [ 0.0001502900000000, 0.0000000000000000, 0.0016331500000000 ] - [ 0.0003057900000000, 0.0000661400000000, 0.0016642400000000 ] - [ 0.0001909300000000, -0.0001031600000000, 0.0016293600000000 ] - [ 0.0003057900000000, -0.0000661400000000, 0.0016642400000000 ] - [ 0.0001909300000000, 0.0001031600000000, 0.0016293600000000 ] - [ -0.0019970300000000, 0.0000000000000000, 0.0063351000000000 ] - [ 0.0002748200000000, 0.0000000000000000, -0.0016351100000000 ] - [ 0.0000214300000000, 0.0000000000000000, -0.0016007200000000 ] - [ 0.0002344000000000, 0.0000000000000000, -0.0016373700000000 ] - [ 0.0037577400000000, -0.0089491700000000, 0.0045447000000000 ] - [ 0.0037683000000000, -0.0089993500000000, 0.0045838500000000 ] - [ 0.0037695500000000, -0.0089505500000000, 0.0045456000000000 ] - [ 0.0037847800000000, -0.0090221400000000, 0.0045935800000000 ] - [ -0.0037771500000000, -0.0090091000000000, -0.0047100100000000 ] - [ -0.0036946600000000, -0.0089085100000000, -0.0045154000000000 ] - [ -0.0038144100000000, -0.0090458100000000, -0.0046088700000000 ] - [ -0.0037070900000000, -0.0089147200000000, -0.0045254400000000 ] - [ -0.0004119100000000, 0.0050071700000000, -0.0080460800000000 ] - [ 0.0038215600000000, 0.0090160200000000, -0.0045921700000000 ] - [ 0.0037987500000000, 0.0091888100000000, -0.0046248000000000 ] - [ 0.0038152000000000, 0.0090076600000000, -0.0045861000000000 ] - [ -0.0028984800000000, 0.0081599400000000, 0.0042609900000000 ] - [ -0.0037058300000000, 0.0090305700000000, 0.0045670700000000 ] - [ -0.0038791300000000, 0.0091755500000000, 0.0046884000000000 ] - [ -0.0036522400000000, 0.0088330500000000, 0.0044892100000000 ] - [ -0.0037771500000000, 0.0090091000000000, -0.0047100100000000 ] - [ -0.0036946600000000, 0.0089085100000000, -0.0045154000000000 ] - [ -0.0038144100000000, 0.0090458100000000, -0.0046088700000000 ] - [ -0.0037070900000000, 0.0089147200000000, -0.0045254400000000 ] - [ 0.0037695500000000, 0.0089505500000000, 0.0045456000000000 ] - [ 0.0037847800000000, 0.0090221400000000, 0.0045935800000000 ] - [ 0.0037577400000000, 0.0089491700000000, 0.0045447000000000 ] - [ 0.0037683000000000, 0.0089993500000000, 0.0045838500000000 ] - [ -0.0028984800000000, -0.0081599400000000, 0.0042609900000000 ] - [ -0.0037058300000000, -0.0090305700000000, 0.0045670700000000 ] - [ -0.0038791300000000, -0.0091755500000000, 0.0046884000000000 ] - [ -0.0036522400000000, -0.0088330500000000, 0.0044892100000000 ] - [ 0.0037987500000000, -0.0091888100000000, -0.0046248000000000 ] - [ 0.0038152000000000, -0.0090076600000000, -0.0045861000000000 ] - [ -0.0004119100000000, -0.0050071700000000, -0.0080460800000000 ] - [ 0.0038215600000000, -0.0090160200000000, -0.0045921700000000 ] - [ -0.0287102000000000, 0.0000000000000000, -0.0358508000000000 ] - [ 0.0029617600000000, 0.0000000000000000, -0.0022741700000000 ] - [ 0.0027430800000000, 0.0000000000000000, -0.0027493800000000 ] - [ 0.0029630600000000, 0.0000000000000000, -0.0022772400000000 ] - [ -0.0028250700000000, -0.0000216200000000, 0.0016923700000000 ] - [ -0.0028831100000000, -0.0000166300000000, 0.0024268600000000 ] - [ -0.0028250700000000, 0.0000216200000000, 0.0016923700000000 ] - [ -0.0028831100000000, 0.0000166300000000, 0.0024268600000000 ] - [ 0.0029398400000000, 0.0000000000000000, 0.0025243500000000 ] - [ 0.0029398300000000, 0.0000000000000000, 0.0022208900000000 ] - [ 0.0029119900000000, 0.0000000000000000, 0.0023778200000000 ] - [ 0.0029122000000000, 0.0000000000000000, 0.0023083000000000 ] - [ -0.0029726500000000, -0.0000157000000000, -0.0021217100000000 ] - [ -0.0028929300000000, -0.0000028500000000, -0.0023221400000000 ] - [ -0.0029726500000000, 0.0000157000000000, -0.0021217100000000 ] - [ -0.0028929300000000, 0.0000028500000000, -0.0023221400000000 ] - [ -0.0041914100000000, -0.0000218200000000, -0.0035851700000000 ] - [ -0.0041077800000000, 0.0000490200000000, -0.0034661800000000 ] - [ -0.0041914100000000, 0.0000218200000000, -0.0035851700000000 ] - [ -0.0041077800000000, -0.0000490200000000, -0.0034661800000000 ] - [ 0.0042890100000000, 0.0000000000000000, 0.0032088100000000 ] - [ 0.0040754000000000, 0.0000000000000000, 0.0035065600000000 ] - [ 0.0041937800000000, 0.0000000000000000, 0.0034494400000000 ] - [ 0.0040990000000000, 0.0000000000000000, 0.0035080900000000 ] - [ -0.0036774200000000, 0.0000252300000000, 0.0038199900000000 ] - [ -0.0042863100000000, 0.0000022000000000, 0.0035014400000000 ] - [ -0.0036774200000000, -0.0000252300000000, 0.0038199900000000 ] - [ -0.0042863100000000, -0.0000022000000000, 0.0035014400000000 ] - [ 0.0037186900000000, 0.0000000000000000, -0.0027954200000000 ] - [ 0.0040024700000000, 0.0000000000000000, -0.0035127000000000 ] - [ 0.0042499900000000, 0.0000000000000000, -0.0034334100000000 ] - [ 0.0040893900000000, 0.0000000000000000, -0.0035390200000000 ] - [ -0.0040089200000000, 0.0002000700000000, 0.0016044400000000 ] - [ -0.0040535000000000, 0.0000061700000000, 0.0017999700000000 ] - [ -0.0040089200000000, -0.0002000700000000, 0.0016044400000000 ] - [ -0.0040535000000000, -0.0000061700000000, 0.0017999700000000 ] - [ 0.0038141200000000, 0.0000000000000000, -0.0017719400000000 ] - [ 0.0124412400000000, 0.0000000000000000, -0.0027659300000000 ] - [ 0.0038677300000000, 0.0000000000000000, -0.0017767400000000 ] - [ 0.0040305000000000, 0.0000000000000000, -0.0016933000000000 ] - [ -0.0038191500000000, 0.0000501700000000, -0.0018522100000000 ] - [ -0.0040357800000000, 0.0000282200000000, -0.0017565200000000 ] - [ -0.0038191500000000, -0.0000501700000000, -0.0018522100000000 ] - [ -0.0040357800000000, -0.0000282200000000, -0.0017565200000000 ] - [ 0.0051428200000000, 0.0000000000000000, 0.0040094300000000 ] - [ 0.0038559200000000, 0.0000000000000000, 0.0017475100000000 ] - [ 0.0040374700000000, 0.0000000000000000, 0.0017169000000000 ] - [ 0.0038896800000000, 0.0000000000000000, 0.0017658500000000 ] - [ 0.0073491200000000, -0.0000975600000000, 0.0110477800000000 ] - [ 0.0070338200000000, -0.0000104500000000, 0.0111735100000000 ] - [ 0.0073491200000000, 0.0000975600000000, 0.0110477800000000 ] - [ 0.0070338200000000, 0.0000104500000000, 0.0111735100000000 ] - [ -0.0069446400000000, 0.0000000000000000, -0.0112901600000000 ] - [ -0.0072742200000000, 0.0000000000000000, -0.0110754100000000 ] - [ -0.0070740900000000, 0.0000000000000000, -0.0112276700000000 ] - [ -0.0072748400000000, 0.0000000000000000, -0.0111923900000000 ] - [ 0.0067066500000000, -0.0007623000000000, -0.0104974000000000 ] - [ 0.0069451500000000, 0.0001237800000000, -0.0112651100000000 ] - [ 0.0067066500000000, 0.0007623000000000, -0.0104974000000000 ] - [ 0.0069451500000000, -0.0001237800000000, -0.0112651100000000 ] - [ 0.0232924100000000, 0.0000000000000000, 0.0419732000000000 ] - [ -0.0073498400000000, 0.0000000000000000, 0.0111745000000000 ] - [ -0.0072603300000000, 0.0000000000000000, 0.0116566200000000 ] - [ -0.0073353200000000, 0.0000000000000000, 0.0111785900000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002151700000000, -0.0000618200000000, -0.0017260100000000 ] - [ -0.0002279400000000, 0.0000069100000000, -0.0016181800000000 ] - [ 0.0002151700000000, 0.0000618200000000, -0.0017260100000000 ] - [ -0.0002279400000000, -0.0000069100000000, -0.0016181800000000 ] - [ 0.0003011600000000, 0.0000000000000000, 0.0014282400000000 ] - [ -0.0001372800000000, 0.0000000000000000, 0.0016690700000000 ] - [ 0.0001673100000000, 0.0000000000000000, 0.0016172700000000 ] - [ -0.0000307100000000, 0.0000000000000000, 0.0016490400000000 ] - [ -0.0004299300000000, -0.0000669600000000, 0.0016180400000000 ] - [ -0.0003148800000000, 0.0001051500000000, 0.0016531100000000 ] - [ -0.0004299300000000, 0.0000669600000000, 0.0016180400000000 ] - [ -0.0003148800000000, -0.0001051500000000, 0.0016531100000000 ] - [ 0.0020887400000000, 0.0000000000000000, -0.0095165100000000 ] - [ -0.0001562000000000, 0.0000000000000000, -0.0016472200000000 ] - [ 0.0000993300000000, 0.0000000000000000, -0.0016816200000000 ] - [ -0.0001142300000000, 0.0000000000000000, -0.0016447500000000 ] - [ 0.0037573400000000, -0.0089771000000000, 0.0045706500000000 ] - [ 0.0037466500000000, -0.0089266700000000, 0.0045312400000000 ] - [ 0.0037458300000000, -0.0089765100000000, 0.0045703200000000 ] - [ 0.0037287300000000, -0.0089029300000000, 0.0045199800000000 ] - [ -0.0037388900000000, -0.0089248100000000, -0.0044126500000000 ] - [ -0.0038201800000000, -0.0090169500000000, -0.0045999900000000 ] - [ -0.0036990500000000, -0.0088780100000000, -0.0045058100000000 ] - [ -0.0038076400000000, -0.0090107500000000, -0.0045898200000000 ] - [ 0.0079660400000000, 0.0129415900000000, -0.0010834200000000 ] - [ 0.0036931000000000, 0.0089104200000000, -0.0045235600000000 ] - [ 0.0037149700000000, 0.0087336600000000, -0.0044891400000000 ] - [ 0.0036990900000000, 0.0089175900000000, -0.0045291000000000 ] - [ -0.0046307900000000, 0.0097768000000000, 0.0048568200000000 ] - [ -0.0038099200000000, 0.0088955900000000, 0.0045489600000000 ] - [ -0.0036345600000000, 0.0087485100000000, 0.0044256300000000 ] - [ -0.0038629400000000, 0.0090928200000000, 0.0046262500000000 ] - [ -0.0037388900000000, 0.0089248100000000, -0.0044126500000000 ] - [ -0.0038201800000000, 0.0090169500000000, -0.0045999900000000 ] - [ -0.0036990500000000, 0.0088780100000000, -0.0045058100000000 ] - [ -0.0038076400000000, 0.0090107500000000, -0.0045898200000000 ] - [ 0.0037458300000000, 0.0089765100000000, 0.0045703200000000 ] - [ 0.0037287300000000, 0.0089029300000000, 0.0045199800000000 ] - [ 0.0037573400000000, 0.0089771000000000, 0.0045706500000000 ] - [ 0.0037466500000000, 0.0089266700000000, 0.0045312400000000 ] - [ -0.0046307900000000, -0.0097768000000000, 0.0048568200000000 ] - [ -0.0038099200000000, -0.0088955900000000, 0.0045489600000000 ] - [ -0.0036345600000000, -0.0087485100000000, 0.0044256300000000 ] - [ -0.0038629400000000, -0.0090928200000000, 0.0046262500000000 ] - [ 0.0037149700000000, -0.0087336600000000, -0.0044891400000000 ] - [ 0.0036990900000000, -0.0089175900000000, -0.0045291000000000 ] - [ 0.0079660400000000, -0.0129415900000000, -0.0010834200000000 ] - [ 0.0036931000000000, -0.0089104200000000, -0.0045235600000000 ] - [ 0.0345055300000000, 0.0000000000000000, 0.0318046400000000 ] - [ 0.0028737900000000, 0.0000000000000000, -0.0023434900000000 ] - [ 0.0030936400000000, 0.0000000000000000, -0.0018641000000000 ] - [ 0.0028723200000000, 0.0000000000000000, -0.0023418100000000 ] - [ -0.0030101700000000, 0.0000229200000000, 0.0029353900000000 ] - [ -0.0029529700000000, 0.0000173400000000, 0.0021933700000000 ] - [ -0.0030101700000000, -0.0000229200000000, 0.0029353900000000 ] - [ -0.0029529700000000, -0.0000173400000000, 0.0021933700000000 ] - [ 0.0028957100000000, 0.0000000000000000, 0.0020901800000000 ] - [ 0.0028958300000000, 0.0000000000000000, 0.0023962000000000 ] - [ 0.0029237900000000, 0.0000000000000000, 0.0022390800000000 ] - [ 0.0029238300000000, 0.0000000000000000, 0.0023088600000000 ] - [ -0.0028622400000000, 0.0000162600000000, -0.0025060900000000 ] - [ -0.0029426100000000, 0.0000028400000000, -0.0022974800000000 ] - [ -0.0028622400000000, -0.0000162600000000, -0.0025060900000000 ] - [ -0.0029426100000000, -0.0000028400000000, -0.0022974800000000 ] - [ -0.0041020800000000, 0.0000218200000000, -0.0034246900000000 ] - [ -0.0041868900000000, -0.0000488700000000, -0.0035445900000000 ] - [ -0.0041020800000000, -0.0000218200000000, -0.0034246900000000 ] - [ -0.0041868900000000, 0.0000488700000000, -0.0035445900000000 ] - [ 0.0040063900000000, 0.0000000000000000, 0.0038084300000000 ] - [ 0.0042189400000000, 0.0000000000000000, 0.0035040400000000 ] - [ 0.0040999700000000, 0.0000000000000000, 0.0035622400000000 ] - [ 0.0041955700000000, 0.0000000000000000, 0.0035025100000000 ] - [ -0.0046148300000000, -0.0000183200000000, 0.0031806300000000 ] - [ -0.0040068900000000, -0.0000021200000000, 0.0035092200000000 ] - [ -0.0046148300000000, 0.0000183200000000, 0.0031806300000000 ] - [ -0.0040068900000000, 0.0000021200000000, 0.0035092200000000 ] - [ 0.0045750900000000, 0.0000000000000000, -0.0042217700000000 ] - [ 0.0042957000000000, 0.0000000000000000, -0.0034978000000000 ] - [ 0.0040427500000000, 0.0000000000000000, -0.0035780700000000 ] - [ 0.0042053000000000, 0.0000000000000000, -0.0034716100000000 ] - [ -0.0039092200000000, -0.0002042500000000, 0.0018841600000000 ] - [ -0.0038662900000000, -0.0000063100000000, 0.0016864800000000 ] - [ -0.0039092200000000, 0.0002042500000000, 0.0018841600000000 ] - [ -0.0038662900000000, 0.0000063100000000, 0.0016864800000000 ] - [ 0.0041073200000000, 0.0000000000000000, -0.0017150400000000 ] - [ -0.0042009200000000, 0.0000000000000000, -0.0008093400000000 ] - [ 0.0040533900000000, 0.0000000000000000, -0.0017103800000000 ] - [ 0.0038894700000000, 0.0000000000000000, -0.0017948600000000 ] - [ -0.0041037600000000, -0.0000524500000000, -0.0016324500000000 ] - [ -0.0038840200000000, -0.0000283700000000, -0.0017306800000000 ] - [ -0.0041037600000000, 0.0000524500000000, -0.0016324500000000 ] - [ -0.0038840200000000, 0.0000283700000000, -0.0017306800000000 ] - [ 0.0027761100000000, 0.0000000000000000, -0.0005615700000000 ] - [ 0.0040647900000000, 0.0000000000000000, 0.0017394300000000 ] - [ 0.0038824800000000, 0.0000000000000000, 0.0017702500000000 ] - [ 0.0040312900000000, 0.0000000000000000, 0.0017213100000000 ] - [ 0.0070152100000000, 0.0001037800000000, 0.0113211100000000 ] - [ 0.0073290200000000, 0.0000105200000000, 0.0111896200000000 ] - [ 0.0070152100000000, -0.0001037800000000, 0.0113211100000000 ] - [ 0.0073290200000000, -0.0000105200000000, 0.0111896200000000 ] - [ -0.0074224100000000, 0.0000000000000000, -0.0110714200000000 ] - [ -0.0070861300000000, 0.0000000000000000, -0.0112857200000000 ] - [ -0.0072884500000000, 0.0000000000000000, -0.0111345700000000 ] - [ -0.0070865900000000, 0.0000000000000000, -0.0111703100000000 ] - [ 0.0076591700000000, 0.0007691300000000, -0.0118754600000000 ] - [ 0.0074196800000000, -0.0001233500000000, -0.0110987000000000 ] - [ 0.0076591700000000, -0.0007691300000000, -0.0118754600000000 ] - [ 0.0074196800000000, 0.0001233500000000, -0.0110987000000000 ] - [ -0.0379692700000000, 0.0000000000000000, -0.0200869100000000 ] - [ -0.0070107900000000, 0.0000000000000000, 0.0111879700000000 ] - [ -0.0070997400000000, 0.0000000000000000, 0.0106997400000000 ] - [ -0.0070254600000000, 0.0000000000000000, 0.0111840700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000029200000000, -0.0000318700000000, -0.0015538100000000 ] - [ -0.0000920300000000, 0.0000000800000000, -0.0016283300000000 ] - [ -0.0001272500000000, -0.0000323400000000, -0.0017289800000000 ] - [ -0.0000318400000000, -0.0000000600000000, -0.0016539600000000 ] - [ 0.0000632300000000, -0.0000652500000000, 0.0016396600000000 ] - [ 0.0000619400000000, -0.0000037500000000, 0.0016408800000000 ] - [ 0.0000604900000000, 0.0000340800000000, 0.0016410500000000 ] - [ 0.0000627900000000, 0.0000055100000000, 0.0016408000000000 ] - [ 0.0001229800000000, 0.0000213800000000, 0.0016450100000000 ] - [ -0.0008060800000000, 0.0001023200000000, 0.0015669300000000 ] - [ -0.0002487900000000, 0.0000215500000000, 0.0016374000000000 ] - [ 0.0006853700000000, 0.0001012100000000, 0.0017170000000000 ] - [ 0.0000251500000000, -0.0010294800000000, -0.0016373200000000 ] - [ 0.0000617800000000, -0.0000177900000000, -0.0016410700000000 ] - [ 0.0000627200000000, 0.0000419300000000, -0.0016411100000000 ] - [ 0.0000625900000000, 0.0000175100000000, -0.0016409200000000 ] - [ 0.0037457300000000, -0.0089111500000000, 0.0045367700000000 ] - [ 0.0037208000000000, -0.0088929800000000, 0.0045230900000000 ] - [ 0.0037705800000000, -0.0089875200000000, 0.0045605100000000 ] - [ 0.0037516300000000, -0.0090011100000000, 0.0045490600000000 ] - [ -0.0038500500000000, -0.0085731500000000, -0.0039284500000000 ] - [ -0.0037527000000000, -0.0089728000000000, -0.0045548400000000 ] - [ -0.0036654500000000, -0.0088049000000000, -0.0045488100000000 ] - [ -0.0037595600000000, -0.0089510800000000, -0.0045591700000000 ] - [ 0.0005348600000000, 0.0050888800000000, -0.0119471900000000 ] - [ 0.0037356200000000, 0.0089221500000000, -0.0045438700000000 ] - [ 0.0037407200000000, 0.0090540300000000, -0.0045815300000000 ] - [ 0.0037768200000000, 0.0090010600000000, -0.0045702400000000 ] - [ -0.0041806600000000, 0.0092462500000000, 0.0046558300000000 ] - [ -0.0036635300000000, 0.0087389600000000, 0.0044201700000000 ] - [ -0.0036755200000000, 0.0090315900000000, 0.0045969000000000 ] - [ -0.0038827300000000, 0.0091466000000000, 0.0046385000000000 ] - [ -0.0036642900000000, 0.0093604000000000, -0.0051974700000000 ] - [ -0.0037623900000000, 0.0089528100000000, -0.0045609700000000 ] - [ -0.0038481000000000, 0.0091191500000000, -0.0045665400000000 ] - [ -0.0037555300000000, 0.0089747400000000, -0.0045566200000000 ] - [ 0.0037444100000000, 0.0089385500000000, 0.0045550000000000 ] - [ 0.0037611100000000, 0.0089217200000000, 0.0045637800000000 ] - [ 0.0037697500000000, 0.0090158200000000, 0.0045791400000000 ] - [ 0.0037927200000000, 0.0090299600000000, 0.0045908500000000 ] - [ -0.0033393800000000, -0.0086857700000000, 0.0044620500000000 ] - [ -0.0038509600000000, -0.0091852300000000, 0.0046949600000000 ] - [ -0.0038400000000000, -0.0088934500000000, 0.0045183300000000 ] - [ -0.0036319200000000, -0.0087786900000000, 0.0044768800000000 ] - [ 0.0037716500000000, -0.0088658100000000, -0.0045321600000000 ] - [ 0.0037366900000000, -0.0089221400000000, -0.0045443300000000 ] - [ 0.0069921100000000, -0.0128807700000000, 0.0028910200000000 ] - [ 0.0037783200000000, -0.0090027700000000, -0.0045713800000000 ] - [ 0.0030363500000000, -0.0212840100000000, -0.0019656300000000 ] - [ 0.0029176600000000, -0.0000243500000000, -0.0023091600000000 ] - [ 0.0029190400000000, 0.0005303600000000, -0.0023053200000000 ] - [ 0.0029175600000000, 0.0000220600000000, -0.0023102100000000 ] - [ -0.0029381000000000, -0.0000292500000000, 0.0020207500000000 ] - [ -0.0029350700000000, 0.0000261600000000, 0.0021175000000000 ] - [ -0.0028934200000000, -0.0000306900000000, 0.0026038400000000 ] - [ -0.0029010400000000, 0.0000253200000000, 0.0025031500000000 ] - [ 0.0029176100000000, -0.0000176900000000, 0.0023071700000000 ] - [ 0.0029179000000000, -0.0000176100000000, 0.0023084700000000 ] - [ 0.0029178900000000, 0.0000270700000000, 0.0023073900000000 ] - [ 0.0029177900000000, 0.0000269800000000, 0.0023096300000000 ] - [ -0.0029332600000000, 0.0000431000000000, -0.0021704500000000 ] - [ -0.0029206200000000, 0.0000003400000000, -0.0022944400000000 ] - [ -0.0029013700000000, 0.0000424100000000, -0.0024574700000000 ] - [ -0.0029150200000000, 0.0000003000000000, -0.0023237000000000 ] - [ -0.0041862300000000, -0.0000027200000000, -0.0035469000000000 ] - [ -0.0040845700000000, -0.0000042300000000, -0.0035599600000000 ] - [ -0.0041068100000000, -0.0000026700000000, -0.0034635500000000 ] - [ -0.0042101700000000, -0.0000039900000000, -0.0034506400000000 ] - [ 0.0041465700000000, 0.0002248900000000, 0.0035093800000000 ] - [ 0.0041469100000000, 0.0000175300000000, 0.0035054100000000 ] - [ 0.0041466600000000, -0.0001137500000000, 0.0035057700000000 ] - [ 0.0041469200000000, -0.0000162500000000, 0.0035054200000000 ] - [ -0.0039319800000000, 0.0016502500000000, 0.0030340000000000 ] - [ -0.0041221200000000, -0.0000000500000000, 0.0035111700000000 ] - [ -0.0043885100000000, 0.0017828900000000, 0.0039746500000000 ] - [ -0.0041710800000000, -0.0000000200000000, 0.0034994600000000 ] - [ 0.0041434700000000, 0.0001117800000000, -0.0035061700000000 ] - [ 0.0041496000000000, 0.0000908800000000, -0.0035054500000000 ] - [ 0.0041465800000000, -0.0000828900000000, -0.0035057200000000 ] - [ 0.0041468600000000, -0.0000784900000000, -0.0035055000000000 ] - [ -0.0038683100000000, -0.0000823800000000, 0.0019180800000000 ] - [ -0.0039864300000000, 0.0000010400000000, 0.0017706800000000 ] - [ -0.0040498600000000, -0.0000767200000000, 0.0015689800000000 ] - [ -0.0039338700000000, 0.0000011300000000, 0.0017158500000000 ] - [ 0.0039604200000000, 0.0001026200000000, -0.0017435200000000 ] - [ 0.0039429900000000, 0.0003300700000000, -0.0017449800000000 ] - [ 0.0039604200000000, -0.0000872000000000, -0.0017435100000000 ] - [ 0.0039597400000000, -0.0001657000000000, -0.0017439100000000 ] - [ -0.0040389800000000, -0.0000439100000000, -0.0018092900000000 ] - [ -0.0039482000000000, 0.0000006700000000, -0.0017258000000000 ] - [ -0.0038828800000000, -0.0000419100000000, -0.0016751400000000 ] - [ -0.0039715900000000, 0.0000011300000000, -0.0017615200000000 ] - [ 0.0039688600000000, 0.0000002800000000, 0.0017583900000000 ] - [ 0.0039602500000000, 0.0000439200000000, 0.0017434900000000 ] - [ 0.0039603500000000, -0.0001725800000000, 0.0017438400000000 ] - [ 0.0039602600000000, -0.0000427000000000, 0.0017435400000000 ] - [ 0.0070400400000000, -0.0003396400000000, 0.0110408700000000 ] - [ 0.0072133000000000, -0.0000034400000000, 0.0111766000000000 ] - [ 0.0073260900000000, -0.0003460800000000, 0.0113280700000000 ] - [ 0.0071506500000000, -0.0000033700000000, 0.0111858800000000 ] - [ -0.0071833100000000, -0.0000228800000000, -0.0111805300000000 ] - [ -0.0071808600000000, -0.0000060500000000, -0.0111801600000000 ] - [ -0.0071813100000000, -0.0000617400000000, -0.0111808700000000 ] - [ -0.0071813100000000, -0.0000858300000000, -0.0111808800000000 ] - [ 0.0069139200000000, -0.0002924800000000, -0.0108819600000000 ] - [ 0.0078340700000000, 0.0000634400000000, -0.0110727000000000 ] - [ 0.0074511500000000, -0.0002967100000000, -0.0114887900000000 ] - [ 0.0065274700000000, 0.0000646100000000, -0.0112921100000000 ] - [ -0.0072426200000000, 0.0254727100000000, 0.0107780200000000 ] - [ -0.0071812600000000, 0.0000516500000000, 0.0111807900000000 ] - [ -0.0071807000000000, -0.0002222300000000, 0.0111762900000000 ] - [ -0.0071812500000000, -0.0000518100000000, 0.0111809100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001310000000000, -0.0000358000000000, -0.0015338600000000 ] - [ 0.0000550900000000, -0.0000141100000000, -0.0016397600000000 ] - [ 0.0001310000000000, 0.0000358000000000, -0.0015338600000000 ] - [ 0.0000550900000000, 0.0000141100000000, -0.0016397600000000 ] - [ -0.0009476100000000, 0.0000000000000000, 0.0023739700000000 ] - [ 0.0003085000000000, 0.0000000000000000, 0.0016456100000000 ] - [ -0.0000168400000000, 0.0000000000000000, 0.0017340500000000 ] - [ 0.0001336800000000, 0.0000000000000000, 0.0016353200000000 ] - [ 0.0003792800000000, 0.0000978300000000, 0.0015922900000000 ] - [ -0.0006427000000000, 0.0000078600000000, 0.0012549800000000 ] - [ 0.0003792800000000, -0.0000978300000000, 0.0015922900000000 ] - [ -0.0006427000000000, -0.0000078600000000, 0.0012549800000000 ] - [ 0.0166149900000000, 0.0000000000000000, -0.0021191400000000 ] - [ 0.0001471400000000, 0.0000000000000000, -0.0016698200000000 ] - [ 0.0003730200000000, 0.0000000000000000, -0.0015364100000000 ] - [ 0.0002029600000000, 0.0000000000000000, -0.0016537900000000 ] - [ 0.0037660200000000, -0.0090200600000000, 0.0045832500000000 ] - [ 0.0038057600000000, -0.0090713400000000, 0.0046534700000000 ] - [ 0.0037093300000000, -0.0088246000000000, 0.0045096300000000 ] - [ 0.0040729400000000, -0.0093266900000000, 0.0049067800000000 ] - [ -0.0032122000000000, -0.0064787900000000, -0.0023586100000000 ] - [ -0.0036954200000000, -0.0089219300000000, -0.0045096300000000 ] - [ -0.0040611400000000, -0.0093538100000000, -0.0046521300000000 ] - [ -0.0036955600000000, -0.0089009300000000, -0.0045129900000000 ] - [ -0.0032531100000000, -0.0047817400000000, 0.0010667100000000 ] - [ 0.0038784700000000, 0.0089995200000000, -0.0045992200000000 ] - [ 0.0041022300000000, 0.0097151100000000, -0.0048579400000000 ] - [ 0.0038178600000000, 0.0090194500000000, -0.0045948700000000 ] - [ -0.0023602600000000, 0.0073392700000000, 0.0036943100000000 ] - [ -0.0037606400000000, 0.0089407000000000, 0.0044308800000000 ] - [ -0.0038201100000000, 0.0091886200000000, 0.0046827000000000 ] - [ -0.0037463100000000, 0.0089569500000000, 0.0045393000000000 ] - [ -0.0032122000000000, 0.0064787900000000, -0.0023586100000000 ] - [ -0.0036954200000000, 0.0089219300000000, -0.0045096300000000 ] - [ -0.0040611400000000, 0.0093538100000000, -0.0046521300000000 ] - [ -0.0036955600000000, 0.0089009300000000, -0.0045129900000000 ] - [ 0.0037093300000000, 0.0088246000000000, 0.0045096300000000 ] - [ 0.0040729400000000, 0.0093266900000000, 0.0049067800000000 ] - [ 0.0037660200000000, 0.0090200600000000, 0.0045832500000000 ] - [ 0.0038057600000000, 0.0090713400000000, 0.0046534700000000 ] - [ -0.0023602600000000, -0.0073392700000000, 0.0036943100000000 ] - [ -0.0037606400000000, -0.0089407000000000, 0.0044308800000000 ] - [ -0.0038201100000000, -0.0091886200000000, 0.0046827000000000 ] - [ -0.0037463100000000, -0.0089569500000000, 0.0045393000000000 ] - [ 0.0041022300000000, -0.0097151100000000, -0.0048579400000000 ] - [ 0.0038178600000000, -0.0090194500000000, -0.0045948700000000 ] - [ -0.0032531100000000, 0.0047817400000000, 0.0010667100000000 ] - [ 0.0038784700000000, -0.0089995200000000, -0.0045992200000000 ] - [ -0.0317808800000000, 0.0000000000000000, -0.2219387000000000 ] - [ 0.0029518400000000, 0.0000000000000000, -0.0024158300000000 ] - [ 0.0024726200000000, 0.0000000000000000, -0.0038677500000000 ] - [ 0.0029493700000000, 0.0000000000000000, -0.0023479200000000 ] - [ -0.0035377300000000, -0.0002908600000000, 0.0007204900000000 ] - [ -0.0028007600000000, -0.0001927800000000, 0.0017474000000000 ] - [ -0.0035377300000000, 0.0002908600000000, 0.0007204900000000 ] - [ -0.0028007600000000, 0.0001927800000000, 0.0017474000000000 ] - [ 0.0030053400000000, 0.0000000000000000, 0.0031817400000000 ] - [ 0.0027008000000000, 0.0000000000000000, 0.0031836700000000 ] - [ 0.0029177100000000, 0.0000000000000000, 0.0025239900000000 ] - [ 0.0028494300000000, 0.0000000000000000, 0.0025236800000000 ] - [ -0.0031097700000000, -0.0001432700000000, 0.0001384200000000 ] - [ -0.0029062400000000, -0.0000147600000000, -0.0022519700000000 ] - [ -0.0031097700000000, 0.0001432700000000, 0.0001384200000000 ] - [ -0.0029062400000000, 0.0000147600000000, -0.0022519700000000 ] - [ -0.0042934700000000, -0.0000080500000000, -0.0036501000000000 ] - [ -0.0038954200000000, -0.0000011300000000, -0.0036193200000000 ] - [ -0.0042934700000000, 0.0000080500000000, -0.0036501000000000 ] - [ -0.0038954200000000, 0.0000011300000000, -0.0036193200000000 ] - [ 0.0039651900000000, 0.0000000000000000, 0.0013427200000000 ] - [ 0.0041142800000000, 0.0000000000000000, 0.0034780100000000 ] - [ 0.0042201700000000, 0.0000000000000000, 0.0031979500000000 ] - [ 0.0041118000000000, 0.0000000000000000, 0.0035023300000000 ] - [ -0.0042854500000000, -0.0018088500000000, 0.0053016500000000 ] - [ -0.0042327900000000, 0.0000118000000000, 0.0035221600000000 ] - [ -0.0042854500000000, 0.0018088500000000, 0.0053016500000000 ] - [ -0.0042327900000000, -0.0000118000000000, 0.0035221600000000 ] - [ 0.0052829900000000, 0.0000000000000000, -0.0026954400000000 ] - [ 0.0030181000000000, 0.0000000000000000, -0.0034974400000000 ] - [ 0.0043743200000000, 0.0000000000000000, -0.0033774400000000 ] - [ 0.0040366100000000, 0.0000000000000000, -0.0034982200000000 ] - [ -0.0046583000000000, 0.0012215300000000, 0.0015795900000000 ] - [ -0.0040125200000000, 0.0000394100000000, 0.0018120900000000 ] - [ -0.0046583000000000, -0.0012215300000000, 0.0015795900000000 ] - [ -0.0040125200000000, -0.0000394100000000, 0.0018120900000000 ] - [ 0.0037636300000000, 0.0000000000000000, -0.0017663200000000 ] - [ 0.0035420000000000, 0.0000000000000000, -0.0000152100000000 ] - [ 0.0038348500000000, 0.0000000000000000, -0.0017875400000000 ] - [ 0.0039906300000000, 0.0000000000000000, -0.0015579400000000 ] - [ -0.0034336200000000, 0.0005588300000000, -0.0025273000000000 ] - [ -0.0040616100000000, 0.0000857100000000, -0.0017540800000000 ] - [ -0.0034336200000000, -0.0005588300000000, -0.0025273000000000 ] - [ -0.0040616100000000, -0.0000857100000000, -0.0017540800000000 ] - [ 0.0053682300000000, 0.0000000000000000, 0.0038702900000000 ] - [ 0.0039039900000000, 0.0000000000000000, 0.0016911500000000 ] - [ 0.0039492800000000, 0.0000000000000000, 0.0017893900000000 ] - [ 0.0039255000000000, 0.0000000000000000, 0.0017354000000000 ] - [ 0.0061878100000000, -0.0020874100000000, 0.0091644900000000 ] - [ 0.0070679500000000, 0.0000018700000000, 0.0111190200000000 ] - [ 0.0061878100000000, 0.0020874100000000, 0.0091644900000000 ] - [ 0.0070679500000000, -0.0000018700000000, 0.0111190200000000 ] - [ -0.0060750600000000, 0.0000000000000000, -0.0116066200000000 ] - [ -0.0074518200000000, 0.0000000000000000, -0.0118165500000000 ] - [ -0.0071365300000000, 0.0000000000000000, -0.0113727100000000 ] - [ -0.0072720500000000, 0.0000000000000000, -0.0113550300000000 ] - [ 0.0067130400000000, -0.0015623600000000, -0.0092361800000000 ] - [ 0.0074727700000000, 0.0002264500000000, -0.0106564200000000 ] - [ 0.0067130400000000, 0.0015623600000000, -0.0092361800000000 ] - [ 0.0074727700000000, -0.0002264500000000, -0.0106564200000000 ] - [ 0.0247603800000000, 0.0000000000000000, 0.2108466800000000 ] - [ -0.0073113900000000, 0.0000000000000000, 0.0112996000000000 ] - [ -0.0078413400000000, 0.0000000000000000, 0.0129713900000000 ] - [ -0.0073247200000000, 0.0000000000000000, 0.0112384400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002542600000000, 0.0000374300000000, -0.0017451300000000 ] - [ -0.0001693100000000, 0.0000141600000000, -0.0016435700000000 ] - [ -0.0002542600000000, -0.0000374300000000, -0.0017451300000000 ] - [ -0.0001693100000000, -0.0000141600000000, -0.0016435700000000 ] - [ 0.0010614600000000, 0.0000000000000000, 0.0009048600000000 ] - [ -0.0001910500000000, 0.0000000000000000, 0.0016368500000000 ] - [ 0.0001304100000000, 0.0000000000000000, 0.0015485500000000 ] - [ -0.0000159800000000, 0.0000000000000000, 0.0016468100000000 ] - [ -0.0004937700000000, -0.0000972900000000, 0.0016896800000000 ] - [ 0.0005139100000000, -0.0000044600000000, 0.0020261600000000 ] - [ -0.0004937700000000, 0.0000972900000000, 0.0016896800000000 ] - [ 0.0005139100000000, 0.0000044600000000, 0.0020261600000000 ] - [ -0.0163017400000000, 0.0000000000000000, -0.0012598200000000 ] - [ -0.0000311800000000, 0.0000000000000000, -0.0016138500000000 ] - [ -0.0002520800000000, 0.0000000000000000, -0.0017463000000000 ] - [ -0.0000862200000000, 0.0000000000000000, -0.0016296500000000 ] - [ 0.0037520400000000, -0.0089139100000000, 0.0045348300000000 ] - [ 0.0037130800000000, -0.0088622000000000, 0.0044650100000000 ] - [ 0.0038074800000000, -0.0091063300000000, 0.0046069500000000 ] - [ 0.0034455400000000, -0.0086078100000000, 0.0042110900000000 ] - [ -0.0043039400000000, -0.0114598000000000, -0.0067655200000000 ] - [ -0.0038239300000000, -0.0090131600000000, -0.0046099900000000 ] - [ -0.0034544400000000, -0.0085772300000000, -0.0044646000000000 ] - [ -0.0038236200000000, -0.0090339800000000, -0.0046065400000000 ] - [ 0.0106703200000000, 0.0225465700000000, -0.0101788100000000 ] - [ 0.0036408000000000, 0.0089347100000000, -0.0045204200000000 ] - [ 0.0034164700000000, 0.0082149300000000, -0.0042618000000000 ] - [ 0.0037005500000000, 0.0089137600000000, -0.0045242000000000 ] - [ -0.0051418200000000, 0.0105807000000000, 0.0054241400000000 ] - [ -0.0037588000000000, 0.0089948000000000, 0.0046881000000000 ] - [ -0.0036970300000000, 0.0087458700000000, 0.0044364500000000 ] - [ -0.0037731300000000, 0.0089781400000000, 0.0045798400000000 ] - [ -0.0043039400000000, 0.0114598000000000, -0.0067655200000000 ] - [ -0.0038239300000000, 0.0090131600000000, -0.0046099900000000 ] - [ -0.0034544400000000, 0.0085772300000000, -0.0044646000000000 ] - [ -0.0038236200000000, 0.0090339800000000, -0.0046065400000000 ] - [ 0.0038074800000000, 0.0091063300000000, 0.0046069500000000 ] - [ 0.0034455400000000, 0.0086078100000000, 0.0042110900000000 ] - [ 0.0037520400000000, 0.0089139100000000, 0.0045348300000000 ] - [ 0.0037130800000000, 0.0088622000000000, 0.0044650100000000 ] - [ -0.0051418200000000, -0.0105807000000000, 0.0054241400000000 ] - [ -0.0037588000000000, -0.0089948000000000, 0.0046881000000000 ] - [ -0.0036970300000000, -0.0087458700000000, 0.0044364500000000 ] - [ -0.0037731300000000, -0.0089781400000000, 0.0045798400000000 ] - [ 0.0034164700000000, -0.0082149300000000, -0.0042618000000000 ] - [ 0.0037005500000000, -0.0089137600000000, -0.0045242000000000 ] - [ 0.0106703200000000, -0.0225465700000000, -0.0101788100000000 ] - [ 0.0036408000000000, -0.0089347100000000, -0.0045204200000000 ] - [ 0.0359116300000000, 0.0000000000000000, 0.2085704300000000 ] - [ 0.0028848400000000, 0.0000000000000000, -0.0021977000000000 ] - [ 0.0033599900000000, 0.0000000000000000, -0.0007575700000000 ] - [ 0.0028872100000000, 0.0000000000000000, -0.0022664000000000 ] - [ -0.0022980200000000, 0.0002913200000000, 0.0038852300000000 ] - [ -0.0030351500000000, 0.0001922700000000, 0.0028617700000000 ] - [ -0.0022980200000000, -0.0002913200000000, 0.0038852300000000 ] - [ -0.0030351500000000, -0.0001922700000000, 0.0028617700000000 ] - [ 0.0028295600000000, 0.0000000000000000, 0.0014314400000000 ] - [ 0.0031349600000000, 0.0000000000000000, 0.0014330700000000 ] - [ 0.0029180500000000, 0.0000000000000000, 0.0020887400000000 ] - [ 0.0029873500000000, 0.0000000000000000, 0.0020898000000000 ] - [ -0.0027266700000000, 0.0001438900000000, -0.0047581900000000 ] - [ -0.0029306100000000, 0.0000146600000000, -0.0023587900000000 ] - [ -0.0027266700000000, -0.0001438900000000, -0.0047581900000000 ] - [ -0.0029306100000000, -0.0000146600000000, -0.0023587900000000 ] - [ -0.0039994400000000, 0.0000083900000000, -0.0033618000000000 ] - [ -0.0044000400000000, 0.0000009000000000, -0.0033922500000000 ] - [ -0.0039994400000000, -0.0000083900000000, -0.0033618000000000 ] - [ -0.0044000400000000, -0.0000009000000000, -0.0033922500000000 ] - [ 0.0043252900000000, 0.0000000000000000, 0.0056603100000000 ] - [ 0.0041806000000000, 0.0000000000000000, 0.0035318900000000 ] - [ 0.0040738000000000, 0.0000000000000000, 0.0038127900000000 ] - [ 0.0041827000000000, 0.0000000000000000, 0.0035075500000000 ] - [ -0.0040141200000000, 0.0017835900000000, 0.0016983800000000 ] - [ -0.0040609800000000, -0.0000117600000000, 0.0034875500000000 ] - [ -0.0040141200000000, -0.0017835900000000, 0.0016983800000000 ] - [ -0.0040609800000000, 0.0000117600000000, 0.0034875500000000 ] - [ 0.0029978800000000, 0.0000000000000000, -0.0043000200000000 ] - [ 0.0052719300000000, 0.0000000000000000, -0.0035137300000000 ] - [ 0.0039205200000000, 0.0000000000000000, -0.0036321200000000 ] - [ 0.0042571500000000, 0.0000000000000000, -0.0035116400000000 ] - [ -0.0032629300000000, -0.0012206800000000, 0.0019118200000000 ] - [ -0.0039071600000000, -0.0000391300000000, 0.0016757700000000 ] - [ -0.0032629300000000, 0.0012206800000000, 0.0019118200000000 ] - [ -0.0039071600000000, 0.0000391300000000, 0.0016757700000000 ] - [ 0.0041561800000000, 0.0000000000000000, -0.0017221800000000 ] - [ 0.0044164400000000, 0.0000000000000000, -0.0034820300000000 ] - [ 0.0040854100000000, 0.0000000000000000, -0.0017005100000000 ] - [ 0.0039278600000000, 0.0000000000000000, -0.0019314800000000 ] - [ -0.0044835500000000, -0.0005574300000000, -0.0009617900000000 ] - [ -0.0038585100000000, -0.0000855800000000, -0.0017335300000000 ] - [ -0.0044835500000000, 0.0005574300000000, -0.0009617900000000 ] - [ -0.0038585100000000, 0.0000855800000000, -0.0017335300000000 ] - [ 0.0024383400000000, 0.0000000000000000, -0.0005550200000000 ] - [ 0.0040158700000000, 0.0000000000000000, 0.0017952500000000 ] - [ 0.0039720200000000, 0.0000000000000000, 0.0016973100000000 ] - [ 0.0039945600000000, 0.0000000000000000, 0.0017513500000000 ] - [ 0.0081825700000000, 0.0020867600000000, 0.0131971300000000 ] - [ 0.0072942200000000, -0.0000018200000000, 0.0112433800000000 ] - [ 0.0081825700000000, -0.0020867600000000, 0.0131971300000000 ] - [ 0.0072942200000000, 0.0000018200000000, 0.0112433800000000 ] - [ -0.0082830900000000, 0.0000000000000000, -0.0107557800000000 ] - [ -0.0069105300000000, 0.0000000000000000, -0.0105486200000000 ] - [ -0.0072232800000000, 0.0000000000000000, -0.0109907100000000 ] - [ -0.0070900800000000, 0.0000000000000000, -0.0110081100000000 ] - [ 0.0076428300000000, 0.0015528100000000, -0.0131143100000000 ] - [ 0.0068976300000000, -0.0002241400000000, -0.0117023100000000 ] - [ 0.0076428300000000, -0.0015528100000000, -0.0131143100000000 ] - [ 0.0068976300000000, 0.0002241400000000, -0.0117023100000000 ] - [ -0.0373399700000000, 0.0000000000000000, -0.1794104600000000 ] - [ -0.0070504400000000, 0.0000000000000000, 0.0110632200000000 ] - [ -0.0065219200000000, 0.0000000000000000, 0.0093999300000000 ] - [ -0.0070369000000000, 0.0000000000000000, 0.0111240500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007751900000000, 0.0000000000000000, -0.0012600300000000 ] - [ -0.0018942700000000, 0.0000000000000000, -0.0014323100000000 ] - [ -0.0000265900000000, 0.0000000000000000, -0.0016591900000000 ] - [ -0.0002320000000000, 0.0000000000000000, -0.0016027300000000 ] - [ 0.0004908600000000, -0.0001974100000000, 0.0017012600000000 ] - [ -0.0004514900000000, 0.0000767500000000, 0.0016469900000000 ] - [ 0.0004908600000000, 0.0001974100000000, 0.0017012600000000 ] - [ -0.0004514900000000, -0.0000767500000000, 0.0016469900000000 ] - [ 0.0022538600000000, 0.0000000000000000, 0.0018041000000000 ] - [ -0.0006342100000000, 0.0000000000000000, 0.0015367900000000 ] - [ 0.0003427100000000, 0.0000000000000000, 0.0016937400000000 ] - [ -0.0003672700000000, 0.0000000000000000, 0.0016044600000000 ] - [ -0.0002433500000000, -0.0000004800000000, -0.0016666400000000 ] - [ 0.0004508500000000, 0.0000048000000000, -0.0016040600000000 ] - [ -0.0002433500000000, 0.0000004800000000, -0.0016666400000000 ] - [ 0.0004508500000000, -0.0000048000000000, -0.0016040600000000 ] - [ 0.0044771800000000, -0.0091069200000000, 0.0049455300000000 ] - [ 0.0035525800000000, -0.0088241000000000, 0.0044616700000000 ] - [ 0.0039334600000000, -0.0092888800000000, 0.0047352800000000 ] - [ 0.0036254300000000, -0.0088468600000000, 0.0044941600000000 ] - [ -0.0043169100000000, -0.0098714400000000, -0.0050071000000000 ] - [ -0.0026201700000000, -0.0101015300000000, -0.0048904700000000 ] - [ -0.0037895200000000, -0.0088764100000000, -0.0045406200000000 ] - [ -0.0037389200000000, -0.0091480900000000, -0.0045844300000000 ] - [ 0.0036739000000000, 0.0087921500000000, -0.0044479500000000 ] - [ 0.0037977600000000, 0.0091329000000000, -0.0046841400000000 ] - [ 0.0037755400000000, 0.0090145500000000, -0.0045729400000000 ] - [ 0.0037080000000000, 0.0088788600000000, -0.0045282700000000 ] - [ -0.0036540800000000, 0.0088570000000000, 0.0044946200000000 ] - [ -0.0038544000000000, 0.0090526900000000, 0.0046191700000000 ] - [ -0.0032790900000000, 0.0082753700000000, 0.0038098700000000 ] - [ -0.0039428100000000, 0.0091406500000000, 0.0046996700000000 ] - [ -0.0037895200000000, 0.0088764100000000, -0.0045406200000000 ] - [ -0.0037389200000000, 0.0091480900000000, -0.0045844300000000 ] - [ -0.0043169100000000, 0.0098714400000000, -0.0050071000000000 ] - [ -0.0026201700000000, 0.0101015300000000, -0.0048904700000000 ] - [ 0.0044771800000000, 0.0091069200000000, 0.0049455300000000 ] - [ 0.0035525800000000, 0.0088241000000000, 0.0044616700000000 ] - [ 0.0039334600000000, 0.0092888800000000, 0.0047352800000000 ] - [ 0.0036254300000000, 0.0088468600000000, 0.0044941600000000 ] - [ -0.0032790900000000, -0.0082753700000000, 0.0038098700000000 ] - [ -0.0039428100000000, -0.0091406500000000, 0.0046996700000000 ] - [ -0.0036540800000000, -0.0088570000000000, 0.0044946200000000 ] - [ -0.0038544000000000, -0.0090526900000000, 0.0046191700000000 ] - [ 0.0036739000000000, -0.0087921500000000, -0.0044479500000000 ] - [ 0.0037977600000000, -0.0091329000000000, -0.0046841400000000 ] - [ 0.0037755400000000, -0.0090145500000000, -0.0045729400000000 ] - [ 0.0037080000000000, -0.0088788600000000, -0.0045282700000000 ] - [ 0.0028731500000000, -0.0000398500000000, -0.0024574200000000 ] - [ 0.0029567600000000, 0.0000625900000000, -0.0020595600000000 ] - [ 0.0028731500000000, 0.0000398500000000, -0.0024574200000000 ] - [ 0.0029567600000000, -0.0000625900000000, -0.0020595600000000 ] - [ -0.0027770500000000, 0.0000000000000000, 0.0021285800000000 ] - [ -0.0029894700000000, 0.0000000000000000, 0.0022753100000000 ] - [ -0.0028706800000000, 0.0000000000000000, 0.0023830100000000 ] - [ -0.0029662200000000, 0.0000000000000000, 0.0022736800000000 ] - [ 0.0033850500000000, 0.0002278900000000, 0.0024429400000000 ] - [ 0.0027782000000000, 0.0000240600000000, 0.0023961500000000 ] - [ 0.0033850500000000, -0.0002278900000000, 0.0024429400000000 ] - [ 0.0027782000000000, -0.0000240600000000, 0.0023961500000000 ] - [ -0.0030652600000000, 0.0000000000000000, -0.0011804700000000 ] - [ -0.0033444700000000, 0.0000000000000000, -0.0034483500000000 ] - [ -0.0029757300000000, 0.0000000000000000, -0.0021974800000000 ] - [ -0.0028144800000000, 0.0000000000000000, -0.0025358700000000 ] - [ -0.0153062400000000, 0.0000000000000000, -0.0019360900000000 ] - [ -0.0034955800000000, 0.0000000000000000, -0.0035082900000000 ] - [ -0.0043686600000000, 0.0000000000000000, -0.0034231300000000 ] - [ -0.0039796500000000, 0.0000000000000000, -0.0035181300000000 ] - [ 0.0042989000000000, 0.0001791100000000, 0.0034006000000000 ] - [ 0.0040157200000000, -0.0004838600000000, 0.0038574400000000 ] - [ 0.0042989000000000, -0.0001791100000000, 0.0034006000000000 ] - [ 0.0040157200000000, 0.0004838600000000, 0.0038574400000000 ] - [ -0.0040273400000000, 0.0000000000000000, 0.0038166000000000 ] - [ -0.0040267600000000, 0.0000000000000000, 0.0030589400000000 ] - [ -0.0041385300000000, 0.0000000000000000, 0.0035152200000000 ] - [ -0.0041377700000000, 0.0000000000000000, 0.0034793600000000 ] - [ 0.0040351500000000, 0.0000853300000000, -0.0034874600000000 ] - [ 0.0042803400000000, -0.0000220000000000, -0.0034999400000000 ] - [ 0.0040351500000000, -0.0000853300000000, -0.0034874600000000 ] - [ 0.0042803400000000, 0.0000220000000000, -0.0034999400000000 ] - [ -0.0037341100000000, 0.0000000000000000, 0.0016190200000000 ] - [ -0.0042831900000000, 0.0000000000000000, 0.0019626000000000 ] - [ -0.0038249600000000, 0.0000000000000000, 0.0017376100000000 ] - [ -0.0041516700000000, 0.0000000000000000, 0.0017331400000000 ] - [ 0.0035496100000000, -0.0003409900000000, -0.0020632100000000 ] - [ 0.0041867900000000, 0.0000543700000000, -0.0016768900000000 ] - [ 0.0035496100000000, 0.0003409900000000, -0.0020632100000000 ] - [ 0.0041867900000000, -0.0000543700000000, -0.0016768900000000 ] - [ -0.0036330900000000, 0.0000000000000000, -0.0028615500000000 ] - [ -0.0035741700000000, 0.0000000000000000, -0.0014287700000000 ] - [ -0.0039718500000000, 0.0000000000000000, -0.0017604500000000 ] - [ -0.0038748900000000, 0.0000000000000000, -0.0017240800000000 ] - [ 0.0040474000000000, 0.0005581000000000, 0.0018451500000000 ] - [ 0.0043039400000000, -0.0004016600000000, 0.0016479800000000 ] - [ 0.0040474000000000, -0.0005581000000000, 0.0018451500000000 ] - [ 0.0043039400000000, 0.0004016600000000, 0.0016479800000000 ] - [ 0.0102677400000000, 0.0000000000000000, 0.0104133500000000 ] - [ 0.0132939000000000, 0.0000000000000000, 0.0123892300000000 ] - [ 0.0070804700000000, 0.0000000000000000, 0.0110505400000000 ] - [ 0.0074075800000000, 0.0000000000000000, 0.0114453400000000 ] - [ -0.0075374800000000, 0.0006199200000000, -0.0120716200000000 ] - [ -0.0067460300000000, 0.0000168700000000, -0.0111903400000000 ] - [ -0.0075374800000000, -0.0006199200000000, -0.0120716200000000 ] - [ -0.0067460300000000, -0.0000168700000000, -0.0111903400000000 ] - [ 0.0045331400000000, 0.0000000000000000, -0.0097617100000000 ] - [ 0.0076808300000000, 0.0000000000000000, -0.0112161900000000 ] - [ 0.0068184700000000, 0.0000000000000000, -0.0111920800000000 ] - [ 0.0074465300000000, 0.0000000000000000, -0.0111821500000000 ] - [ -0.0068996300000000, 0.0001327400000000, 0.0112767200000000 ] - [ -0.0075546400000000, -0.0001561700000000, 0.0110121000000000 ] - [ -0.0068996300000000, -0.0001327400000000, 0.0112767200000000 ] - [ -0.0075546400000000, 0.0001561700000000, 0.0110121000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007500100000000, 0.0000000000000000, -0.0020195900000000 ] - [ 0.0017764000000000, 0.0000000000000000, -0.0018522200000000 ] - [ -0.0000935100000000, 0.0000000000000000, -0.0016230300000000 ] - [ 0.0001067800000000, 0.0000000000000000, -0.0016791400000000 ] - [ -0.0003612400000000, 0.0001954600000000, 0.0015807700000000 ] - [ 0.0005742200000000, -0.0000770900000000, 0.0016354200000000 ] - [ -0.0003612400000000, -0.0001954600000000, 0.0015807700000000 ] - [ 0.0005742200000000, 0.0000770900000000, 0.0016354200000000 ] - [ -0.0023787900000000, 0.0000000000000000, 0.0014863800000000 ] - [ 0.0005109800000000, 0.0000000000000000, 0.0017450700000000 ] - [ -0.0004680800000000, 0.0000000000000000, 0.0015881700000000 ] - [ 0.0002437100000000, 0.0000000000000000, 0.0016776900000000 ] - [ 0.0003682300000000, 0.0000004900000000, -0.0016151700000000 ] - [ -0.0003299400000000, -0.0000047700000000, -0.0016782700000000 ] - [ 0.0003682300000000, -0.0000004900000000, -0.0016151700000000 ] - [ -0.0003299400000000, 0.0000047700000000, -0.0016782700000000 ] - [ 0.0030402700000000, -0.0088230700000000, 0.0041726100000000 ] - [ 0.0039617300000000, -0.0091006100000000, 0.0046536200000000 ] - [ 0.0035790800000000, -0.0086328000000000, 0.0043784000000000 ] - [ 0.0038896500000000, -0.0090791900000000, 0.0046214500000000 ] - [ -0.0032008200000000, -0.0080578900000000, -0.0041096900000000 ] - [ -0.0049870200000000, -0.0077844600000000, -0.0042123300000000 ] - [ -0.0037242300000000, -0.0090472300000000, -0.0045738500000000 ] - [ -0.0037760800000000, -0.0087756300000000, -0.0045307400000000 ] - [ 0.0038409900000000, 0.0091325900000000, -0.0046673100000000 ] - [ 0.0037156700000000, 0.0087901900000000, -0.0044298600000000 ] - [ 0.0037398000000000, 0.0089112100000000, -0.0045429900000000 ] - [ 0.0038058700000000, 0.0090454300000000, -0.0045865800000000 ] - [ -0.0038598800000000, 0.0090673600000000, 0.0046205900000000 ] - [ -0.0036602500000000, 0.0088721400000000, 0.0044960600000000 ] - [ -0.0042315800000000, 0.0096489300000000, 0.0053110100000000 ] - [ -0.0035722100000000, 0.0087853400000000, 0.0044156800000000 ] - [ -0.0037242300000000, 0.0090472300000000, -0.0045738500000000 ] - [ -0.0037760800000000, 0.0087756300000000, -0.0045307400000000 ] - [ -0.0032008200000000, 0.0080578900000000, -0.0041096900000000 ] - [ -0.0049870200000000, 0.0077844600000000, -0.0042123300000000 ] - [ 0.0030402700000000, 0.0088230700000000, 0.0041726100000000 ] - [ 0.0039617300000000, 0.0091006100000000, 0.0046536200000000 ] - [ 0.0035790800000000, 0.0086328000000000, 0.0043784000000000 ] - [ 0.0038896500000000, 0.0090791900000000, 0.0046214500000000 ] - [ -0.0042315800000000, -0.0096489300000000, 0.0053110100000000 ] - [ -0.0035722100000000, -0.0087853400000000, 0.0044156800000000 ] - [ -0.0038598800000000, -0.0090673600000000, 0.0046205900000000 ] - [ -0.0036602500000000, -0.0088721400000000, 0.0044960600000000 ] - [ 0.0038409900000000, -0.0091325900000000, -0.0046673100000000 ] - [ 0.0037156700000000, -0.0087901900000000, -0.0044298600000000 ] - [ 0.0037398000000000, -0.0089112100000000, -0.0045429900000000 ] - [ 0.0038058700000000, -0.0090454300000000, -0.0045865800000000 ] - [ 0.0029625100000000, 0.0000395700000000, -0.0021624900000000 ] - [ 0.0028782100000000, -0.0000628200000000, -0.0025610600000000 ] - [ 0.0029625100000000, -0.0000395700000000, -0.0021624900000000 ] - [ 0.0028782100000000, 0.0000628200000000, -0.0025610600000000 ] - [ -0.0030592300000000, 0.0000000000000000, 0.0024885600000000 ] - [ -0.0028464900000000, 0.0000000000000000, 0.0023418300000000 ] - [ -0.0029647100000000, 0.0000000000000000, 0.0022357600000000 ] - [ -0.0028694800000000, 0.0000000000000000, 0.0023450100000000 ] - [ 0.0024477500000000, -0.0002279500000000, 0.0021715800000000 ] - [ 0.0030574500000000, -0.0000245400000000, 0.0022225200000000 ] - [ 0.0024477500000000, 0.0002279500000000, 0.0021715800000000 ] - [ 0.0030574500000000, 0.0000245400000000, 0.0022225200000000 ] - [ -0.0027722300000000, 0.0000000000000000, -0.0034345700000000 ] - [ -0.0024879800000000, 0.0000000000000000, -0.0011637600000000 ] - [ -0.0028595300000000, 0.0000000000000000, -0.0024206100000000 ] - [ -0.0030218500000000, 0.0000000000000000, -0.0020817500000000 ] - [ 0.0071782000000000, 0.0000000000000000, -0.0051021000000000 ] - [ -0.0047975800000000, 0.0000000000000000, -0.0035024200000000 ] - [ -0.0039240100000000, 0.0000000000000000, -0.0035890800000000 ] - [ -0.0043142600000000, 0.0000000000000000, -0.0034925500000000 ] - [ 0.0039937000000000, -0.0001779200000000, 0.0036096600000000 ] - [ 0.0042801500000000, 0.0004862500000000, 0.0031515900000000 ] - [ 0.0039937000000000, 0.0001779200000000, 0.0036096600000000 ] - [ 0.0042801500000000, -0.0004862500000000, 0.0031515900000000 ] - [ -0.0042674600000000, 0.0000000000000000, 0.0031964500000000 ] - [ -0.0042668600000000, 0.0000000000000000, 0.0039537100000000 ] - [ -0.0041561200000000, 0.0000000000000000, 0.0034955000000000 ] - [ -0.0041553100000000, 0.0000000000000000, 0.0035315700000000 ] - [ 0.0042575200000000, -0.0000856000000000, -0.0035222100000000 ] - [ 0.0040136600000000, 0.0000221600000000, -0.0035108900000000 ] - [ 0.0042575200000000, 0.0000856000000000, -0.0035222100000000 ] - [ 0.0040136600000000, -0.0000221600000000, -0.0035108900000000 ] - [ -0.0041864200000000, 0.0000000000000000, 0.0018676100000000 ] - [ -0.0036346500000000, 0.0000000000000000, 0.0015240300000000 ] - [ -0.0040958400000000, 0.0000000000000000, 0.0017494800000000 ] - [ -0.0037675300000000, 0.0000000000000000, 0.0017545500000000 ] - [ 0.0043738300000000, 0.0003400000000000, -0.0014251400000000 ] - [ 0.0037334800000000, -0.0000538400000000, -0.0018097900000000 ] - [ 0.0043738300000000, -0.0003400000000000, -0.0014251400000000 ] - [ 0.0037334800000000, 0.0000538400000000, -0.0018097900000000 ] - [ -0.0042890700000000, 0.0000000000000000, -0.0006328600000000 ] - [ -0.0043469500000000, 0.0000000000000000, -0.0020599400000000 ] - [ -0.0039502800000000, 0.0000000000000000, -0.0017264200000000 ] - [ -0.0040447800000000, 0.0000000000000000, -0.0017632800000000 ] - [ 0.0038720500000000, -0.0005533200000000, 0.0016423700000000 ] - [ 0.0036161500000000, 0.0004029800000000, 0.0018398000000000 ] - [ 0.0038720500000000, 0.0005533200000000, 0.0016423700000000 ] - [ 0.0036161500000000, -0.0004029800000000, 0.0018398000000000 ] - [ 0.0041280200000000, 0.0000000000000000, 0.0119458800000000 ] - [ 0.0009637900000000, 0.0000000000000000, 0.0099685600000000 ] - [ 0.0072787700000000, 0.0000000000000000, 0.0113110100000000 ] - [ 0.0069562200000000, 0.0000000000000000, 0.0109154700000000 ] - [ -0.0068360400000000, -0.0006286800000000, -0.0102874200000000 ] - [ -0.0076170200000000, -0.0000160700000000, -0.0111724900000000 ] - [ -0.0068360400000000, 0.0006286800000000, -0.0102874200000000 ] - [ -0.0076170200000000, 0.0000160700000000, -0.0111724900000000 ] - [ 0.0098281000000000, 0.0000000000000000, -0.0126070100000000 ] - [ 0.0066829500000000, 0.0000000000000000, -0.0111460400000000 ] - [ 0.0075455800000000, 0.0000000000000000, -0.0111696400000000 ] - [ 0.0069164600000000, 0.0000000000000000, -0.0111801300000000 ] - [ -0.0074640600000000, -0.0001321600000000, 0.0110864000000000 ] - [ -0.0068050800000000, 0.0001569200000000, 0.0113506600000000 ] - [ -0.0074640600000000, 0.0001321600000000, 0.0110864000000000 ] - [ -0.0068050800000000, -0.0001569200000000, 0.0113506600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000601200000000, 0.0002360300000000, -0.0016417400000000 ] - [ -0.0000622300000000, 0.0001527500000000, -0.0016408600000000 ] - [ -0.0000610700000000, -0.0001603600000000, -0.0016411700000000 ] - [ -0.0000605300000000, -0.0000201600000000, -0.0016410800000000 ] - [ -0.0010367800000000, -0.0000650900000000, 0.0018316900000000 ] - [ 0.0001227800000000, 0.0000019900000000, 0.0016306900000000 ] - [ 0.0011520000000000, -0.0000642700000000, 0.0014523600000000 ] - [ 0.0000001700000000, 0.0000017800000000, 0.0016513400000000 ] - [ -0.0000554400000000, 0.0002418400000000, 0.0016437600000000 ] - [ -0.0000600500000000, 0.0000142400000000, 0.0016414000000000 ] - [ -0.0000626300000000, -0.0000852400000000, 0.0016406700000000 ] - [ -0.0000608300000000, -0.0000137000000000, 0.0016412100000000 ] - [ -0.0000169500000000, -0.0000003300000000, -0.0016458700000000 ] - [ 0.0003921600000000, -0.0000012900000000, -0.0015538800000000 ] - [ 0.0001410900000000, -0.0000004600000000, -0.0016358800000000 ] - [ -0.0002658400000000, -0.0000014500000000, -0.0017274600000000 ] - [ 0.0034148000000000, -0.0082013800000000, 0.0045315200000000 ] - [ 0.0037605600000000, -0.0089407900000000, 0.0045536400000000 ] - [ 0.0043591900000000, -0.0102732600000000, 0.0052438100000000 ] - [ 0.0037528100000000, -0.0089846500000000, 0.0045623200000000 ] - [ -0.0037153500000000, -0.0088907600000000, -0.0045742500000000 ] - [ -0.0038242300000000, -0.0063887700000000, -0.0035070300000000 ] - [ -0.0037746900000000, -0.0090850900000000, -0.0045850200000000 ] - [ -0.0039726500000000, -0.0092916000000000, -0.0046938700000000 ] - [ 0.0037019800000000, 0.0089477500000000, -0.0045152600000000 ] - [ 0.0038195900000000, 0.0091166700000000, -0.0046070700000000 ] - [ 0.0037978200000000, 0.0089624900000000, -0.0045893300000000 ] - [ 0.0036983900000000, 0.0088213100000000, -0.0045071300000000 ] - [ -0.0036232100000000, 0.0085764000000000, 0.0043489100000000 ] - [ -0.0037341300000000, 0.0089224000000000, 0.0045404000000000 ] - [ -0.0041703300000000, 0.0101636900000000, 0.0054722400000000 ] - [ -0.0037928600000000, 0.0090142700000000, 0.0045890100000000 ] - [ -0.0037413000000000, 0.0088425600000000, -0.0045314000000000 ] - [ -0.0035413700000000, 0.0086335100000000, -0.0044215400000000 ] - [ -0.0037989400000000, 0.0090327400000000, -0.0045403600000000 ] - [ -0.0037231500000000, 0.0115250700000000, -0.0056042500000000 ] - [ 0.0041048900000000, 0.0097460000000000, 0.0045807200000000 ] - [ 0.0037541400000000, 0.0089849200000000, 0.0045617800000000 ] - [ 0.0031552500000000, 0.0076545400000000, 0.0038719900000000 ] - [ 0.0037616600000000, 0.0089403500000000, 0.0045527800000000 ] - [ -0.0033423300000000, -0.0077559000000000, 0.0036470000000000 ] - [ -0.0037228600000000, -0.0089126500000000, 0.0045272200000000 ] - [ -0.0038903200000000, -0.0093456900000000, 0.0047644300000000 ] - [ -0.0037809900000000, -0.0090039400000000, 0.0045754000000000 ] - [ 0.0038119100000000, -0.0089765400000000, -0.0045994700000000 ] - [ 0.0036943500000000, -0.0088072800000000, -0.0045073800000000 ] - [ 0.0037156000000000, -0.0089605600000000, -0.0045248500000000 ] - [ 0.0038152400000000, -0.0091018600000000, -0.0046070400000000 ] - [ 0.0028959900000000, -0.0000025300000000, -0.0023178500000000 ] - [ 0.0029668100000000, -0.0000039100000000, -0.0023108600000000 ] - [ 0.0029393900000000, -0.0000027100000000, -0.0023024600000000 ] - [ 0.0028688700000000, -0.0000042500000000, -0.0023099600000000 ] - [ -0.0029174600000000, 0.0002247000000000, 0.0023101100000000 ] - [ -0.0029180100000000, 0.0000178700000000, 0.0023083700000000 ] - [ -0.0029175100000000, -0.0001136400000000, 0.0023109400000000 ] - [ -0.0029179600000000, -0.0000163300000000, 0.0023087500000000 ] - [ 0.0029506600000000, 0.0017858800000000, 0.0040991800000000 ] - [ 0.0029199000000000, 0.0000001800000000, 0.0022966000000000 ] - [ 0.0029067400000000, 0.0016476500000000, 0.0005063600000000 ] - [ 0.0029156700000000, -0.0000000900000000, 0.0023217400000000 ] - [ -0.0029179200000000, 0.0000911700000000, -0.0023107300000000 ] - [ -0.0029183000000000, 0.0001117700000000, -0.0023081700000000 ] - [ -0.0029180400000000, -0.0000785300000000, -0.0023081800000000 ] - [ -0.0029176100000000, -0.0000825500000000, -0.0023089800000000 ] - [ -0.0041519700000000, -0.0111986200000000, -0.0034646800000000 ] - [ -0.0041470100000000, -0.0000234700000000, -0.0035053300000000 ] - [ -0.0041468500000000, 0.0008229200000000, -0.0035052700000000 ] - [ -0.0041469800000000, 0.0000219200000000, -0.0035054300000000 ] - [ 0.0043259500000000, 0.0000003200000000, 0.0035163500000000 ] - [ 0.0036607000000000, 0.0001829600000000, 0.0033782500000000 ] - [ 0.0039688600000000, 0.0000010100000000, 0.0034945900000000 ] - [ 0.0046307600000000, 0.0001826000000000, 0.0036315100000000 ] - [ -0.0041472400000000, -0.0001244900000000, 0.0035049400000000 ] - [ -0.0041468300000000, -0.0001244200000000, 0.0035050700000000 ] - [ -0.0041467700000000, 0.0000796400000000, 0.0035053400000000 ] - [ -0.0041470400000000, 0.0000795700000000, 0.0035054700000000 ] - [ 0.0042324800000000, 0.0000677400000000, -0.0038014200000000 ] - [ 0.0041248000000000, 0.0000004700000000, -0.0035108800000000 ] - [ 0.0040615500000000, 0.0000682700000000, -0.0032105400000000 ] - [ 0.0041688300000000, 0.0000007000000000, -0.0034996900000000 ] - [ -0.0039602100000000, -0.0000612000000000, 0.0017437500000000 ] - [ -0.0039604800000000, -0.0003456700000000, 0.0017429200000000 ] - [ -0.0039601100000000, 0.0000598100000000, 0.0017435900000000 ] - [ -0.0039605900000000, 0.0002809300000000, 0.0017433600000000 ] - [ 0.0035891600000000, 0.0006348700000000, -0.0009547900000000 ] - [ 0.0039803100000000, 0.0000007900000000, -0.0017569800000000 ] - [ 0.0043280100000000, 0.0006316200000000, -0.0025253000000000 ] - [ 0.0039400700000000, 0.0000012800000000, -0.0017302700000000 ] - [ -0.0039605900000000, -0.0007754600000000, -0.0017417700000000 ] - [ -0.0039599900000000, -0.0000261400000000, -0.0017434400000000 ] - [ -0.0039597200000000, 0.0005220500000000, -0.0017439000000000 ] - [ -0.0039601800000000, 0.0000406700000000, -0.0017437300000000 ] - [ 0.0045370100000000, 0.0001846500000000, 0.0020434900000000 ] - [ 0.0039033900000000, 0.0000431400000000, 0.0017340300000000 ] - [ 0.0033871200000000, 0.0001841500000000, 0.0014455000000000 ] - [ 0.0040174300000000, 0.0000442700000000, 0.0017529700000000 ] - [ 0.0071784400000000, 0.0001210700000000, 0.0111826300000000 ] - [ 0.0071892700000000, -0.0037259000000000, 0.0111808000000000 ] - [ 0.0071820100000000, 0.0001326900000000, 0.0111814000000000 ] - [ 0.0071810200000000, 0.0004542800000000, 0.0111810400000000 ] - [ -0.0063864000000000, 0.0023515400000000, -0.0150799100000000 ] - [ -0.0072183600000000, -0.0000011900000000, -0.0111744500000000 ] - [ -0.0079607600000000, 0.0023146500000000, -0.0073211200000000 ] - [ -0.0071444000000000, -0.0000007400000000, -0.0111877000000000 ] - [ 0.0071725200000000, -0.0023202400000000, -0.0111888300000000 ] - [ 0.0071809600000000, -0.0000841800000000, -0.0111815400000000 ] - [ 0.0071806100000000, 0.0004947200000000, -0.0111814600000000 ] - [ 0.0071812400000000, 0.0000549900000000, -0.0111814100000000 ] - [ -0.0071383100000000, 0.0000123700000000, 0.0111912900000000 ] - [ -0.0075151200000000, -0.0000247500000000, 0.0112500000000000 ] - [ -0.0072243800000000, 0.0000130700000000, 0.0111711500000000 ] - [ -0.0068486200000000, -0.0000242000000000, 0.0111124400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000918100000000, 0.0000000000000000, -0.0014443500000000 ] - [ -0.0000708800000000, 0.0000000000000000, -0.0016028400000000 ] - [ 0.0001200100000000, 0.0000000000000000, -0.0016079300000000 ] - [ -0.0001399300000000, 0.0000000000000000, -0.0016276200000000 ] - [ 0.0006623100000000, 0.0000991200000000, 0.0015227200000000 ] - [ 0.0000429700000000, -0.0000006500000000, 0.0016399100000000 ] - [ 0.0006623100000000, -0.0000991200000000, 0.0015227200000000 ] - [ 0.0000429700000000, 0.0000006500000000, 0.0016399100000000 ] - [ -0.0011353400000000, 0.0000000000000000, 0.0015030000000000 ] - [ -0.0000945400000000, 0.0000000000000000, 0.0016421300000000 ] - [ -0.0000500900000000, 0.0000000000000000, 0.0016759900000000 ] - [ -0.0000545900000000, 0.0000000000000000, 0.0016505400000000 ] - [ 0.0000011400000000, -0.0000063200000000, -0.0016591800000000 ] - [ 0.0000928700000000, -0.0000812500000000, -0.0017691200000000 ] - [ 0.0000011400000000, 0.0000063200000000, -0.0016591800000000 ] - [ 0.0000928700000000, 0.0000812500000000, -0.0017691200000000 ] - [ 0.0044847300000000, -0.0099258900000000, 0.0065677900000000 ] - [ 0.0037583500000000, -0.0089582400000000, 0.0045490700000000 ] - [ 0.0035499300000000, -0.0083677200000000, 0.0043986900000000 ] - [ 0.0037655400000000, -0.0089643300000000, 0.0045523500000000 ] - [ -0.0037196800000000, -0.0090016100000000, -0.0045493300000000 ] - [ -0.0037721000000000, -0.0084587600000000, -0.0041417400000000 ] - [ -0.0037180200000000, -0.0089007800000000, -0.0045113200000000 ] - [ -0.0037864900000000, -0.0089375300000000, -0.0045172800000000 ] - [ 0.0037117200000000, 0.0089264600000000, -0.0046086900000000 ] - [ 0.0037850400000000, 0.0089379000000000, -0.0046013200000000 ] - [ 0.0038050800000000, 0.0090706600000000, -0.0046396700000000 ] - [ 0.0037915400000000, 0.0090303900000000, -0.0046025800000000 ] - [ -0.0037205600000000, 0.0088165900000000, 0.0045620800000000 ] - [ -0.0037543600000000, 0.0089575400000000, 0.0045617000000000 ] - [ -0.0040667900000000, 0.0092722400000000, 0.0040679500000000 ] - [ -0.0037397800000000, 0.0089706100000000, 0.0045621700000000 ] - [ -0.0037180200000000, 0.0089007800000000, -0.0045113200000000 ] - [ -0.0037864900000000, 0.0089375300000000, -0.0045172800000000 ] - [ -0.0037196800000000, 0.0090016100000000, -0.0045493300000000 ] - [ -0.0037721000000000, 0.0084587600000000, -0.0041417400000000 ] - [ 0.0044847300000000, 0.0099258900000000, 0.0065677900000000 ] - [ 0.0037583500000000, 0.0089582400000000, 0.0045490700000000 ] - [ 0.0035499300000000, 0.0083677200000000, 0.0043986900000000 ] - [ 0.0037655400000000, 0.0089643300000000, 0.0045523500000000 ] - [ -0.0040667900000000, -0.0092722400000000, 0.0040679500000000 ] - [ -0.0037397800000000, -0.0089706100000000, 0.0045621700000000 ] - [ -0.0037205600000000, -0.0088165900000000, 0.0045620800000000 ] - [ -0.0037543600000000, -0.0089575400000000, 0.0045617000000000 ] - [ 0.0037117200000000, -0.0089264600000000, -0.0046086900000000 ] - [ 0.0037850400000000, -0.0089379000000000, -0.0046013200000000 ] - [ 0.0038050800000000, -0.0090706600000000, -0.0046396700000000 ] - [ 0.0037915400000000, -0.0090303900000000, -0.0046025800000000 ] - [ 0.0028371700000000, -0.0000417200000000, -0.0024539600000000 ] - [ 0.0029570700000000, -0.0000546500000000, -0.0024227600000000 ] - [ 0.0028371700000000, 0.0000417200000000, -0.0024539600000000 ] - [ 0.0029570700000000, 0.0000546500000000, -0.0024227600000000 ] - [ -0.0032178800000000, 0.0000000000000000, 0.0001464200000000 ] - [ -0.0029167200000000, 0.0000000000000000, 0.0022812800000000 ] - [ -0.0029742700000000, 0.0000000000000000, 0.0020009300000000 ] - [ -0.0029152500000000, 0.0000000000000000, 0.0023053000000000 ] - [ 0.0025974300000000, 0.0004632300000000, 0.0041018100000000 ] - [ 0.0029214600000000, -0.0000057300000000, 0.0023272900000000 ] - [ 0.0025974300000000, -0.0004632300000000, 0.0041018100000000 ] - [ 0.0029214600000000, 0.0000057300000000, 0.0023272900000000 ] - [ -0.0029106400000000, 0.0000000000000000, -0.0023018100000000 ] - [ -0.0036289300000000, 0.0000000000000000, -0.0015114600000000 ] - [ -0.0028841700000000, 0.0000000000000000, -0.0023012900000000 ] - [ -0.0029899500000000, 0.0000000000000000, -0.0021811400000000 ] - [ -0.0025774700000000, 0.0000000000000000, -0.0122896000000000 ] - [ -0.0041496200000000, 0.0000000000000000, -0.0035263600000000 ] - [ -0.0040638000000000, 0.0000000000000000, -0.0037375500000000 ] - [ -0.0041595900000000, 0.0000000000000000, -0.0035156800000000 ] - [ 0.0040425300000000, 0.0000106900000000, 0.0035343100000000 ] - [ 0.0044991000000000, -0.0001265400000000, 0.0035412000000000 ] - [ 0.0040425300000000, -0.0000106900000000, 0.0035343100000000 ] - [ 0.0044991000000000, 0.0001265400000000, 0.0035412000000000 ] - [ -0.0036983600000000, 0.0000000000000000, 0.0034972500000000 ] - [ -0.0044576300000000, 0.0000000000000000, 0.0034971500000000 ] - [ -0.0041205800000000, 0.0000000000000000, 0.0034744000000000 ] - [ -0.0041568600000000, 0.0000000000000000, 0.0034744500000000 ] - [ 0.0041293800000000, 0.0002961100000000, -0.0030301600000000 ] - [ 0.0041413400000000, 0.0000055100000000, -0.0034912500000000 ] - [ 0.0041293800000000, -0.0002961100000000, -0.0030301600000000 ] - [ 0.0041413400000000, -0.0000055100000000, -0.0034912500000000 ] - [ -0.0039508700000000, 0.0000000000000000, 0.0017801100000000 ] - [ -0.0040928400000000, 0.0000000000000000, 0.0024404700000000 ] - [ -0.0039619600000000, 0.0000000000000000, 0.0017712900000000 ] - [ -0.0038437100000000, 0.0000000000000000, 0.0019206300000000 ] - [ 0.0036385900000000, 0.0009463200000000, -0.0016060200000000 ] - [ 0.0039647900000000, 0.0000120300000000, -0.0017740400000000 ] - [ 0.0036385900000000, -0.0009463200000000, -0.0016060200000000 ] - [ 0.0039647900000000, -0.0000120300000000, -0.0017740400000000 ] - [ -0.0048689400000000, 0.0000000000000000, -0.0006700100000000 ] - [ -0.0039258800000000, 0.0000000000000000, -0.0016975100000000 ] - [ -0.0041387400000000, 0.0000000000000000, -0.0016087900000000 ] - [ -0.0039501600000000, 0.0000000000000000, -0.0017113400000000 ] - [ 0.0039997200000000, 0.0001888500000000, 0.0014066200000000 ] - [ 0.0039419800000000, 0.0000424300000000, 0.0017279400000000 ] - [ 0.0039997200000000, -0.0001888500000000, 0.0014066200000000 ] - [ 0.0039419800000000, -0.0000424300000000, 0.0017279400000000 ] - [ 0.0071330100000000, 0.0000000000000000, 0.0114357500000000 ] - [ 0.0077256000000000, 0.0000000000000000, 0.0098379500000000 ] - [ 0.0070061300000000, 0.0000000000000000, 0.0111532700000000 ] - [ 0.0072304300000000, 0.0000000000000000, 0.0111004000000000 ] - [ -0.0082827100000000, -0.0033545900000000, -0.0126944700000000 ] - [ -0.0071765500000000, 0.0000043800000000, -0.0111990500000000 ] - [ -0.0082827100000000, 0.0033545900000000, -0.0126944700000000 ] - [ -0.0071765500000000, -0.0000043800000000, -0.0111990500000000 ] - [ 0.0092026500000000, 0.0000000000000000, -0.0058697500000000 ] - [ 0.0071874800000000, 0.0000000000000000, -0.0111536100000000 ] - [ 0.0071391600000000, 0.0000000000000000, -0.0108575300000000 ] - [ 0.0071734400000000, 0.0000000000000000, -0.0111744300000000 ] - [ -0.0071448700000000, 0.0000885100000000, 0.0112839100000000 ] - [ -0.0071946300000000, 0.0000663200000000, 0.0112653600000000 ] - [ -0.0071448700000000, -0.0000885100000000, 0.0112839100000000 ] - [ -0.0071946300000000, -0.0000663200000000, 0.0112653600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002153700000000, 0.0000000000000000, -0.0018388100000000 ] - [ -0.0000575700000000, 0.0000000000000000, -0.0016796600000000 ] - [ -0.0002437500000000, 0.0000000000000000, -0.0016740800000000 ] - [ 0.0000166200000000, 0.0000000000000000, -0.0016544400000000 ] - [ -0.0005395400000000, -0.0001003300000000, 0.0017592000000000 ] - [ 0.0000818400000000, 0.0000008600000000, 0.0016418300000000 ] - [ -0.0005395400000000, 0.0001003300000000, 0.0017592000000000 ] - [ 0.0000818400000000, -0.0000008600000000, 0.0016418300000000 ] - [ 0.0009961200000000, 0.0000000000000000, 0.0018378100000000 ] - [ -0.0000295100000000, 0.0000000000000000, 0.0016403100000000 ] - [ -0.0000727300000000, 0.0000000000000000, 0.0016063900000000 ] - [ -0.0000693300000000, 0.0000000000000000, 0.0016318800000000 ] - [ 0.0001214800000000, 0.0000063800000000, -0.0016231600000000 ] - [ 0.0000323100000000, 0.0000808900000000, -0.0015133300000000 ] - [ 0.0001214800000000, -0.0000063800000000, -0.0016231600000000 ] - [ 0.0000323100000000, -0.0000808900000000, -0.0015133300000000 ] - [ 0.0030294600000000, -0.0080475400000000, 0.0024564800000000 ] - [ 0.0037554600000000, -0.0089658500000000, 0.0045655200000000 ] - [ 0.0039636500000000, -0.0095564900000000, 0.0047159300000000 ] - [ 0.0037482100000000, -0.0089593200000000, 0.0045620400000000 ] - [ -0.0037937400000000, -0.0089210900000000, -0.0045644500000000 ] - [ -0.0037439500000000, -0.0094710300000000, -0.0049757000000000 ] - [ -0.0037971400000000, -0.0090253800000000, -0.0046042500000000 ] - [ -0.0037281900000000, -0.0089881800000000, -0.0045979900000000 ] - [ 0.0038018500000000, 0.0089978500000000, -0.0045063800000000 ] - [ 0.0037301800000000, 0.0089878100000000, -0.0045145200000000 ] - [ 0.0037095000000000, 0.0088545700000000, -0.0044759400000000 ] - [ 0.0037235100000000, 0.0088953100000000, -0.0045130900000000 ] - [ -0.0037937300000000, 0.0091073500000000, 0.0045529900000000 ] - [ -0.0037603600000000, 0.0089679900000000, 0.0045539600000000 ] - [ -0.0034470600000000, 0.0086532200000000, 0.0050597100000000 ] - [ -0.0037749900000000, 0.0089546300000000, 0.0045535500000000 ] - [ -0.0037971400000000, 0.0090253800000000, -0.0046042500000000 ] - [ -0.0037281900000000, 0.0089881800000000, -0.0045979900000000 ] - [ -0.0037937400000000, 0.0089210900000000, -0.0045644500000000 ] - [ -0.0037439500000000, 0.0094710300000000, -0.0049757000000000 ] - [ 0.0030294600000000, 0.0080475400000000, 0.0024564800000000 ] - [ 0.0037554600000000, 0.0089658500000000, 0.0045655200000000 ] - [ 0.0039636500000000, 0.0095564900000000, 0.0047159300000000 ] - [ 0.0037482100000000, 0.0089593200000000, 0.0045620400000000 ] - [ -0.0034470600000000, -0.0086532200000000, 0.0050597100000000 ] - [ -0.0037749900000000, -0.0089546300000000, 0.0045535500000000 ] - [ -0.0037937300000000, -0.0091073500000000, 0.0045529900000000 ] - [ -0.0037603600000000, -0.0089679900000000, 0.0045539600000000 ] - [ 0.0038018500000000, -0.0089978500000000, -0.0045063800000000 ] - [ 0.0037301800000000, -0.0089878100000000, -0.0045145200000000 ] - [ 0.0037095000000000, -0.0088545700000000, -0.0044759400000000 ] - [ 0.0037235100000000, -0.0088953100000000, -0.0045130900000000 ] - [ 0.0029978800000000, 0.0000415300000000, -0.0021646600000000 ] - [ 0.0028791400000000, 0.0000546200000000, -0.0021948800000000 ] - [ 0.0029978800000000, -0.0000415300000000, -0.0021646600000000 ] - [ 0.0028791400000000, -0.0000546200000000, -0.0021948800000000 ] - [ -0.0026183800000000, 0.0000000000000000, 0.0044620700000000 ] - [ -0.0029187700000000, 0.0000000000000000, 0.0023373800000000 ] - [ -0.0028612400000000, 0.0000000000000000, 0.0026168800000000 ] - [ -0.0029203600000000, 0.0000000000000000, 0.0023129500000000 ] - [ 0.0032365100000000, -0.0004775500000000, 0.0004994900000000 ] - [ 0.0029138000000000, 0.0000059700000000, 0.0022922700000000 ] - [ 0.0032365100000000, 0.0004775500000000, 0.0004994900000000 ] - [ 0.0029138000000000, -0.0000059700000000, 0.0022922700000000 ] - [ -0.0029252900000000, 0.0000000000000000, -0.0023210600000000 ] - [ -0.0022031000000000, 0.0000000000000000, -0.0031170900000000 ] - [ -0.0029515200000000, 0.0000000000000000, -0.0023167700000000 ] - [ -0.0028454700000000, 0.0000000000000000, -0.0024376800000000 ] - [ -0.0057430500000000, 0.0000000000000000, 0.0053303200000000 ] - [ -0.0041438300000000, 0.0000000000000000, -0.0034844500000000 ] - [ -0.0042297300000000, 0.0000000000000000, -0.0032733400000000 ] - [ -0.0041340700000000, 0.0000000000000000, -0.0034953200000000 ] - [ 0.0042515400000000, -0.0000110600000000, 0.0034770100000000 ] - [ 0.0037934100000000, 0.0001266600000000, 0.0034705600000000 ] - [ 0.0042515400000000, 0.0000110600000000, 0.0034770100000000 ] - [ 0.0037934100000000, -0.0001266600000000, 0.0034705600000000 ] - [ -0.0045931100000000, 0.0000000000000000, 0.0035127200000000 ] - [ -0.0038375800000000, 0.0000000000000000, 0.0035124900000000 ] - [ -0.0041727800000000, 0.0000000000000000, 0.0035361400000000 ] - [ -0.0041370200000000, 0.0000000000000000, 0.0035361600000000 ] - [ 0.0041642100000000, -0.0002946600000000, -0.0039796000000000 ] - [ 0.0041524000000000, -0.0000057300000000, -0.0035195200000000 ] - [ 0.0041642100000000, 0.0002946600000000, -0.0039796000000000 ] - [ 0.0041524000000000, 0.0000057300000000, -0.0035195200000000 ] - [ -0.0039689300000000, 0.0000000000000000, 0.0017076100000000 ] - [ -0.0038298400000000, 0.0000000000000000, 0.0010474000000000 ] - [ -0.0039579100000000, 0.0000000000000000, 0.0017162300000000 ] - [ -0.0040769800000000, 0.0000000000000000, 0.0015668000000000 ] - [ 0.0042788400000000, -0.0009414400000000, -0.0018815800000000 ] - [ 0.0039557800000000, -0.0000124400000000, -0.0017136500000000 ] - [ 0.0042788400000000, 0.0009414400000000, -0.0018815800000000 ] - [ 0.0039557800000000, 0.0000124400000000, -0.0017136500000000 ] - [ -0.0030419600000000, 0.0000000000000000, -0.0028198500000000 ] - [ -0.0039942300000000, 0.0000000000000000, -0.0017889000000000 ] - [ -0.0037813400000000, 0.0000000000000000, -0.0018782000000000 ] - [ -0.0039702700000000, 0.0000000000000000, -0.0017754900000000 ] - [ 0.0039208200000000, -0.0001898500000000, 0.0020791300000000 ] - [ 0.0039790200000000, -0.0000437900000000, 0.0017587300000000 ] - [ 0.0039208200000000, 0.0001898500000000, 0.0020791300000000 ] - [ 0.0039790200000000, 0.0000437900000000, 0.0017587300000000 ] - [ 0.0072230000000000, 0.0000000000000000, 0.0109294400000000 ] - [ 0.0066578900000000, 0.0000000000000000, 0.0125416500000000 ] - [ 0.0073578800000000, 0.0000000000000000, 0.0112095700000000 ] - [ 0.0071324500000000, 0.0000000000000000, 0.0112626200000000 ] - [ -0.0060730000000000, 0.0033785800000000, -0.0096611900000000 ] - [ -0.0071864100000000, -0.0000046700000000, -0.0111631400000000 ] - [ -0.0060730000000000, -0.0033785800000000, -0.0096611900000000 ] - [ -0.0071864100000000, 0.0000046700000000, -0.0111631400000000 ] - [ 0.0051814400000000, 0.0000000000000000, -0.0164109100000000 ] - [ 0.0071759200000000, 0.0000000000000000, -0.0112092500000000 ] - [ 0.0072224900000000, 0.0000000000000000, -0.0115035700000000 ] - [ 0.0071903700000000, 0.0000000000000000, -0.0111881900000000 ] - [ -0.0072173900000000, -0.0000877500000000, 0.0110783500000000 ] - [ -0.0071698600000000, -0.0000662600000000, 0.0110964100000000 ] - [ -0.0072173900000000, 0.0000877500000000, 0.0110783500000000 ] - [ -0.0071698600000000, 0.0000662600000000, 0.0110964100000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004240000000000, 0.0000000000000000, -0.0016640700000000 ] - [ -0.0005440200000000, 0.0000000000000000, -0.0015759900000000 ] - [ -0.0000025400000000, 0.0000000000000000, -0.0016595000000000 ] - [ -0.0003118200000000, 0.0000000000000000, -0.0016366600000000 ] - [ -0.0003372200000000, 0.0000397000000000, 0.0017291500000000 ] - [ -0.0004149500000000, 0.0000446400000000, 0.0016987400000000 ] - [ -0.0003372200000000, -0.0000397000000000, 0.0017291500000000 ] - [ -0.0004149500000000, -0.0000446400000000, 0.0016987400000000 ] - [ -0.0005700700000000, 0.0000000000000000, 0.0015785800000000 ] - [ 0.0022430200000000, 0.0000000000000000, 0.0025068200000000 ] - [ -0.0004463300000000, 0.0000000000000000, 0.0015981800000000 ] - [ 0.0005764900000000, 0.0000000000000000, 0.0016587800000000 ] - [ 0.0025378900000000, 0.0007162800000000, -0.0014628900000000 ] - [ -0.0003990100000000, -0.0000018600000000, -0.0016905200000000 ] - [ 0.0025378900000000, -0.0007162800000000, -0.0014628900000000 ] - [ -0.0003990100000000, 0.0000018600000000, -0.0016905200000000 ] - [ 0.0036266100000000, -0.0088803500000000, 0.0045040900000000 ] - [ 0.0043474100000000, -0.0089373600000000, 0.0053167400000000 ] - [ 0.0036300800000000, -0.0088408600000000, 0.0044983000000000 ] - [ 0.0041899100000000, -0.0095118800000000, 0.0048516800000000 ] - [ -0.0032834300000000, -0.0083522400000000, -0.0042668900000000 ] - [ -0.0039051200000000, -0.0091080500000000, -0.0046371700000000 ] - [ -0.0036519000000000, -0.0089586300000000, -0.0045535400000000 ] - [ -0.0038629600000000, -0.0090199400000000, -0.0046045400000000 ] - [ 0.0078917000000000, 0.0090879200000000, -0.0051148000000000 ] - [ 0.0035284700000000, 0.0087308000000000, -0.0044257700000000 ] - [ 0.0036206600000000, 0.0083884200000000, -0.0043890300000000 ] - [ 0.0036922000000000, 0.0089536100000000, -0.0045356800000000 ] - [ -0.0038547800000000, 0.0090478000000000, 0.0045884400000000 ] - [ -0.0036257000000000, 0.0087367200000000, 0.0044456800000000 ] - [ -0.0039002900000000, 0.0090465300000000, 0.0046018400000000 ] - [ -0.0041948100000000, 0.0097605900000000, 0.0050483800000000 ] - [ -0.0036519000000000, 0.0089586300000000, -0.0045535400000000 ] - [ -0.0038629600000000, 0.0090199400000000, -0.0046045400000000 ] - [ -0.0032834300000000, 0.0083522400000000, -0.0042668900000000 ] - [ -0.0039051200000000, 0.0091080500000000, -0.0046371700000000 ] - [ 0.0036266100000000, 0.0088803500000000, 0.0045040900000000 ] - [ 0.0043474100000000, 0.0089373600000000, 0.0053167400000000 ] - [ 0.0036300800000000, 0.0088408600000000, 0.0044983000000000 ] - [ 0.0041899100000000, 0.0095118800000000, 0.0048516800000000 ] - [ -0.0039002900000000, -0.0090465300000000, 0.0046018400000000 ] - [ -0.0041948100000000, -0.0097605900000000, 0.0050483800000000 ] - [ -0.0038547800000000, -0.0090478000000000, 0.0045884400000000 ] - [ -0.0036257000000000, -0.0087367200000000, 0.0044456800000000 ] - [ 0.0078917000000000, -0.0090879200000000, -0.0051148000000000 ] - [ 0.0035284700000000, -0.0087308000000000, -0.0044257700000000 ] - [ 0.0036206600000000, -0.0083884200000000, -0.0043890300000000 ] - [ 0.0036922000000000, -0.0089536100000000, -0.0045356800000000 ] - [ 0.0028680500000000, 0.0000900800000000, -0.0030061200000000 ] - [ 0.0028242400000000, -0.0000263500000000, -0.0023608700000000 ] - [ 0.0028680500000000, -0.0000900800000000, -0.0030061200000000 ] - [ 0.0028242400000000, 0.0000263500000000, -0.0023608700000000 ] - [ -0.0030637500000000, 0.0000000000000000, 0.0021123900000000 ] - [ 0.0055746900000000, 0.0000000000000000, 0.0018111500000000 ] - [ -0.0030103400000000, 0.0000000000000000, 0.0021841300000000 ] - [ -0.0028475700000000, 0.0000000000000000, 0.0023401200000000 ] - [ 0.0028417700000000, 0.0000115700000000, 0.0024113800000000 ] - [ 0.0030598300000000, -0.0000782500000000, 0.0017836800000000 ] - [ 0.0028417700000000, -0.0000115700000000, 0.0024113800000000 ] - [ 0.0030598300000000, 0.0000782500000000, 0.0017836800000000 ] - [ -0.0017411200000000, 0.0000000000000000, -0.0037467200000000 ] - [ -0.0030225200000000, 0.0000000000000000, -0.0022521500000000 ] - [ -0.0028401000000000, 0.0000000000000000, -0.0022982800000000 ] - [ -0.0029886400000000, 0.0000000000000000, -0.0022744700000000 ] - [ -0.0039206100000000, 0.0000000000000000, -0.0034964800000000 ] - [ -0.0044712200000000, 0.0000000000000000, -0.0036370900000000 ] - [ -0.0040112400000000, 0.0000000000000000, -0.0035074800000000 ] - [ -0.0043388500000000, 0.0000000000000000, -0.0033889500000000 ] - [ 0.0037357200000000, -0.0003701500000000, 0.0031846100000000 ] - [ 0.0043735100000000, 0.0000201600000000, 0.0035098400000000 ] - [ 0.0037357200000000, 0.0003701500000000, 0.0031846100000000 ] - [ 0.0043735100000000, -0.0000201600000000, 0.0035098400000000 ] - [ -0.0038197000000000, 0.0000000000000000, 0.0044153800000000 ] - [ -0.0037607600000000, 0.0000000000000000, 0.0034715700000000 ] - [ -0.0041576700000000, 0.0000000000000000, 0.0036841500000000 ] - [ -0.0040617800000000, 0.0000000000000000, 0.0034954400000000 ] - [ 0.0044909800000000, -0.0000569700000000, -0.0034868000000000 ] - [ 0.0042356100000000, 0.0005766500000000, -0.0035451700000000 ] - [ 0.0044909800000000, 0.0000569700000000, -0.0034868000000000 ] - [ 0.0042356100000000, -0.0005766500000000, -0.0035451700000000 ] - [ -0.0281224100000000, 0.0000000000000000, 0.0052595500000000 ] - [ -0.0037373900000000, 0.0000000000000000, 0.0017171300000000 ] - [ -0.0044037500000000, 0.0000000000000000, 0.0015704300000000 ] - [ -0.0037773800000000, 0.0000000000000000, 0.0017382200000000 ] - [ 0.0041570900000000, -0.0000131700000000, -0.0017526600000000 ] - [ 0.0034511500000000, 0.0002632000000000, -0.0016389200000000 ] - [ 0.0041570900000000, 0.0000131700000000, -0.0017526600000000 ] - [ 0.0034511500000000, -0.0002632000000000, -0.0016389200000000 ] - [ -0.0034845500000000, 0.0000000000000000, -0.0019282000000000 ] - [ -0.0034808300000000, 0.0000000000000000, -0.0014886800000000 ] - [ -0.0038528700000000, 0.0000000000000000, -0.0018772600000000 ] - [ -0.0038532000000000, 0.0000000000000000, -0.0017784500000000 ] - [ 0.0040416300000000, -0.0000926600000000, 0.0018267000000000 ] - [ 0.0041353200000000, 0.0000951100000000, 0.0017404500000000 ] - [ 0.0040416300000000, 0.0000926600000000, 0.0018267000000000 ] - [ 0.0041353200000000, -0.0000951100000000, 0.0017404500000000 ] - [ 0.0073340000000000, 0.0000000000000000, 0.0095157100000000 ] - [ 0.0076134000000000, 0.0000000000000000, 0.0112017400000000 ] - [ 0.0071967100000000, 0.0000000000000000, 0.0111878000000000 ] - [ 0.0073908700000000, 0.0000000000000000, 0.0111785600000000 ] - [ -0.0068174400000000, -0.0000097600000000, -0.0112045100000000 ] - [ -0.0064803000000000, 0.0013538800000000, -0.0107087200000000 ] - [ -0.0068174400000000, 0.0000097600000000, -0.0112045100000000 ] - [ -0.0064803000000000, -0.0013538800000000, -0.0107087200000000 ] - [ 0.0075901800000000, 0.0000000000000000, -0.0110579900000000 ] - [ 0.0083970900000000, 0.0000000000000000, -0.0169319900000000 ] - [ 0.0075054400000000, 0.0000000000000000, -0.0111237600000000 ] - [ 0.0065289900000000, 0.0000000000000000, -0.0110812600000000 ] - [ -0.0092027300000000, -0.0037255700000000, 0.0125660400000000 ] - [ -0.0067911000000000, 0.0001679000000000, 0.0111686500000000 ] - [ -0.0092027300000000, 0.0037255700000000, 0.0125660400000000 ] - [ -0.0067911000000000, -0.0001679000000000, 0.0111686500000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003011000000000, 0.0000000000000000, -0.0016174400000000 ] - [ 0.0004204300000000, 0.0000000000000000, -0.0017061200000000 ] - [ -0.0001218900000000, 0.0000000000000000, -0.0016222700000000 ] - [ 0.0001879100000000, 0.0000000000000000, -0.0016452000000000 ] - [ 0.0004594700000000, -0.0000400100000000, 0.0015530100000000 ] - [ 0.0005388700000000, -0.0000444300000000, 0.0015831000000000 ] - [ 0.0004594700000000, 0.0000400100000000, 0.0015530100000000 ] - [ 0.0005388700000000, 0.0000444300000000, 0.0015831000000000 ] - [ 0.0004476200000000, 0.0000000000000000, 0.0017037800000000 ] - [ -0.0023493300000000, 0.0000000000000000, 0.0007929300000000 ] - [ 0.0003220900000000, 0.0000000000000000, 0.0016838000000000 ] - [ -0.0006990200000000, 0.0000000000000000, 0.0016239100000000 ] - [ -0.0024316900000000, -0.0007259700000000, -0.0018174100000000 ] - [ 0.0005221400000000, 0.0000017400000000, -0.0015916100000000 ] - [ -0.0024316900000000, 0.0007259700000000, -0.0018174100000000 ] - [ 0.0005221400000000, -0.0000017400000000, -0.0015916100000000 ] - [ 0.0038882300000000, -0.0090452200000000, 0.0046113900000000 ] - [ 0.0031847500000000, -0.0090085200000000, 0.0038275500000000 ] - [ 0.0038846900000000, -0.0090850500000000, 0.0046172200000000 ] - [ 0.0033229200000000, -0.0084110900000000, 0.0042614100000000 ] - [ -0.0042301400000000, -0.0095712900000000, -0.0048485900000000 ] - [ -0.0036091200000000, -0.0088170900000000, -0.0044781200000000 ] - [ -0.0038622300000000, -0.0089658400000000, -0.0045611000000000 ] - [ -0.0036512800000000, -0.0089044500000000, -0.0045103600000000 ] - [ -0.0005188000000000, 0.0089288400000000, -0.0040147800000000 ] - [ 0.0039859500000000, 0.0091943700000000, -0.0046893100000000 ] - [ 0.0038941100000000, 0.0095354000000000, -0.0047253000000000 ] - [ 0.0038223800000000, 0.0089717300000000, -0.0045797300000000 ] - [ -0.0036594300000000, 0.0088765700000000, 0.0045266800000000 ] - [ -0.0038887900000000, 0.0091883600000000, 0.0046695900000000 ] - [ -0.0036142100000000, 0.0088792600000000, 0.0045138000000000 ] - [ -0.0033228600000000, 0.0081650700000000, 0.0040687800000000 ] - [ -0.0038622300000000, 0.0089658400000000, -0.0045611000000000 ] - [ -0.0036512800000000, 0.0089044500000000, -0.0045103600000000 ] - [ -0.0042301400000000, 0.0095712900000000, -0.0048485900000000 ] - [ -0.0036091200000000, 0.0088170900000000, -0.0044781200000000 ] - [ 0.0038882300000000, 0.0090452200000000, 0.0046113900000000 ] - [ 0.0031847500000000, 0.0090085200000000, 0.0038275500000000 ] - [ 0.0038846900000000, 0.0090850500000000, 0.0046172200000000 ] - [ 0.0033229200000000, 0.0084110900000000, 0.0042614100000000 ] - [ -0.0036142100000000, -0.0088792600000000, 0.0045138000000000 ] - [ -0.0033228600000000, -0.0081650700000000, 0.0040687800000000 ] - [ -0.0036594300000000, -0.0088765700000000, 0.0045266800000000 ] - [ -0.0038887900000000, -0.0091883600000000, 0.0046695900000000 ] - [ -0.0005188000000000, -0.0089288400000000, -0.0040147800000000 ] - [ 0.0039859500000000, -0.0091943700000000, -0.0046893100000000 ] - [ 0.0038941100000000, -0.0095354000000000, -0.0047253000000000 ] - [ 0.0038223800000000, -0.0089717300000000, -0.0045797300000000 ] - [ 0.0029680200000000, -0.0000913000000000, -0.0016105300000000 ] - [ 0.0030112500000000, 0.0000262600000000, -0.0022576400000000 ] - [ 0.0029680200000000, 0.0000913000000000, -0.0016105300000000 ] - [ 0.0030112500000000, -0.0000262600000000, -0.0022576400000000 ] - [ -0.0027711400000000, 0.0000000000000000, 0.0025058600000000 ] - [ -0.0110675900000000, 0.0000000000000000, 0.0026868400000000 ] - [ -0.0028251600000000, 0.0000000000000000, 0.0024348200000000 ] - [ -0.0029880600000000, 0.0000000000000000, 0.0022779600000000 ] - [ 0.0029938900000000, -0.0000117400000000, 0.0022062500000000 ] - [ 0.0027753300000000, 0.0000777700000000, 0.0028356400000000 ] - [ 0.0029938900000000, 0.0000117400000000, 0.0022062500000000 ] - [ 0.0027753300000000, -0.0000777700000000, 0.0028356400000000 ] - [ -0.0041075200000000, 0.0000000000000000, -0.0008185100000000 ] - [ -0.0028131700000000, 0.0000000000000000, -0.0023664400000000 ] - [ -0.0029953400000000, 0.0000000000000000, -0.0023204400000000 ] - [ -0.0028467300000000, 0.0000000000000000, -0.0023448000000000 ] - [ -0.0043730500000000, 0.0000000000000000, -0.0035143000000000 ] - [ -0.0038229300000000, 0.0000000000000000, -0.0033740500000000 ] - [ -0.0042822500000000, 0.0000000000000000, -0.0035032400000000 ] - [ -0.0039551100000000, 0.0000000000000000, -0.0036222200000000 ] - [ 0.0045600800000000, 0.0003687200000000, 0.0038248100000000 ] - [ 0.0039203700000000, -0.0000201200000000, 0.0035010000000000 ] - [ 0.0045600800000000, -0.0003687200000000, 0.0038248100000000 ] - [ 0.0039203700000000, 0.0000201200000000, 0.0035010000000000 ] - [ -0.0044758400000000, 0.0000000000000000, 0.0025883300000000 ] - [ -0.0045335900000000, 0.0000000000000000, 0.0035398300000000 ] - [ -0.0041362500000000, 0.0000000000000000, 0.0033265400000000 ] - [ -0.0042317500000000, 0.0000000000000000, 0.0035154200000000 ] - [ 0.0038032900000000, 0.0000570900000000, -0.0035239000000000 ] - [ 0.0040603500000000, -0.0005732700000000, -0.0034660900000000 ] - [ 0.0038032900000000, -0.0000570900000000, -0.0035239000000000 ] - [ 0.0040603500000000, 0.0005732700000000, -0.0034660900000000 ] - [ 0.0200761600000000, 0.0000000000000000, -0.0017023600000000 ] - [ -0.0041830500000000, 0.0000000000000000, 0.0017700100000000 ] - [ -0.0035161900000000, 0.0000000000000000, 0.0019168700000000 ] - [ -0.0041429000000000, 0.0000000000000000, 0.0017488200000000 ] - [ 0.0037632500000000, 0.0000133100000000, -0.0017344800000000 ] - [ 0.0044687900000000, -0.0002639800000000, -0.0018480300000000 ] - [ 0.0037632500000000, -0.0000133100000000, -0.0017344800000000 ] - [ 0.0044687900000000, 0.0002639800000000, -0.0018480300000000 ] - [ -0.0044393700000000, 0.0000000000000000, -0.0015570700000000 ] - [ -0.0044355400000000, 0.0000000000000000, -0.0019960000000000 ] - [ -0.0040671500000000, 0.0000000000000000, -0.0016099200000000 ] - [ -0.0040674400000000, 0.0000000000000000, -0.0017085700000000 ] - [ 0.0038788900000000, 0.0000928900000000, 0.0016602800000000 ] - [ 0.0037852400000000, -0.0000951100000000, 0.0017466600000000 ] - [ 0.0038788900000000, -0.0000928900000000, 0.0016602800000000 ] - [ 0.0037852400000000, 0.0000951100000000, 0.0017466600000000 ] - [ 0.0070235900000000, 0.0000000000000000, 0.0128488400000000 ] - [ 0.0067494200000000, 0.0000000000000000, 0.0111611600000000 ] - [ 0.0071663700000000, 0.0000000000000000, 0.0111744000000000 ] - [ 0.0069721700000000, 0.0000000000000000, 0.0111837200000000 ] - [ -0.0075447800000000, 0.0000095700000000, -0.0111578600000000 ] - [ -0.0078762300000000, -0.0013531100000000, -0.0116499700000000 ] - [ -0.0075447800000000, -0.0000095700000000, -0.0111578600000000 ] - [ -0.0078762300000000, 0.0013531100000000, -0.0116499700000000 ] - [ 0.0067729100000000, 0.0000000000000000, -0.0113050400000000 ] - [ 0.0060053900000000, 0.0000000000000000, -0.0054793000000000 ] - [ 0.0068575300000000, 0.0000000000000000, -0.0112382000000000 ] - [ 0.0078333600000000, 0.0000000000000000, -0.0112810700000000 ] - [ -0.0051556500000000, 0.0037441100000000, 0.0097883700000000 ] - [ -0.0075713800000000, -0.0001677600000000, 0.0111936200000000 ] - [ -0.0051556500000000, -0.0037441100000000, 0.0097883700000000 ] - [ -0.0075713800000000, 0.0001677600000000, 0.0111936200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000629800000000, 0.0000189700000000, -0.0016406300000000 ] - [ -0.0000601200000000, 0.0000591500000000, -0.0016413200000000 ] - [ -0.0000607200000000, -0.0000290000000000, -0.0016410800000000 ] - [ -0.0000618800000000, -0.0000607800000000, -0.0016408900000000 ] - [ 0.0004051500000000, -0.0000068100000000, 0.0015258500000000 ] - [ -0.0004768900000000, -0.0000163800000000, 0.0016824000000000 ] - [ -0.0002823900000000, -0.0000068400000000, 0.0017559100000000 ] - [ 0.0006012800000000, -0.0000159500000000, 0.0015992900000000 ] - [ -0.0000597300000000, 0.0000128700000000, 0.0016413700000000 ] - [ -0.0000633700000000, 0.0006224300000000, 0.0016444700000000 ] - [ -0.0000621400000000, -0.0000151000000000, 0.0016408800000000 ] - [ -0.0000620000000000, -0.0002142900000000, 0.0016412700000000 ] - [ 0.0019223300000000, 0.0011443300000000, -0.0013768200000000 ] - [ 0.0000847800000000, 0.0000018600000000, -0.0016319200000000 ] - [ -0.0018017600000000, 0.0010267400000000, -0.0019253500000000 ] - [ 0.0000419300000000, 0.0000019100000000, -0.0016495600000000 ] - [ 0.0037169200000000, -0.0088438400000000, 0.0045199200000000 ] - [ 0.0035980700000000, -0.0092382000000000, 0.0041547300000000 ] - [ 0.0037980800000000, -0.0090746300000000, 0.0045918500000000 ] - [ 0.0039825900000000, -0.0095047600000000, 0.0047374800000000 ] - [ -0.0036676400000000, -0.0087267800000000, -0.0044025700000000 ] - [ -0.0037367700000000, -0.0089024700000000, -0.0045411200000000 ] - [ -0.0039074400000000, -0.0093173700000000, -0.0047113700000000 ] - [ -0.0037775700000000, -0.0090217800000000, -0.0045745400000000 ] - [ 0.0028122900000000, 0.0104461500000000, -0.0050944700000000 ] - [ 0.0037217800000000, 0.0089723400000000, -0.0045389800000000 ] - [ 0.0029758100000000, 0.0076382700000000, -0.0039926000000000 ] - [ 0.0037956500000000, 0.0089538300000000, -0.0045709500000000 ] - [ -0.0036324400000000, 0.0087648200000000, 0.0044840100000000 ] - [ -0.0037128200000000, 0.0087528000000000, 0.0044948400000000 ] - [ -0.0038928100000000, 0.0091721000000000, 0.0046404700000000 ] - [ -0.0038619600000000, 0.0092859700000000, 0.0046917700000000 ] - [ -0.0036080400000000, 0.0086091700000000, -0.0044045900000000 ] - [ -0.0037364700000000, 0.0089026200000000, -0.0045404300000000 ] - [ -0.0038462900000000, 0.0091960300000000, -0.0047120500000000 ] - [ -0.0037780700000000, 0.0090236300000000, -0.0045745900000000 ] - [ 0.0037986400000000, 0.0090829000000000, 0.0045961000000000 ] - [ 0.0039359900000000, 0.0086985300000000, 0.0049837200000000 ] - [ 0.0037172600000000, 0.0088519100000000, 0.0045241500000000 ] - [ 0.0035301500000000, 0.0084175300000000, 0.0043760000000000 ] - [ -0.0036227300000000, -0.0087549100000000, 0.0044758900000000 ] - [ -0.0036503400000000, -0.0086332500000000, 0.0044212500000000 ] - [ -0.0038807100000000, -0.0091579100000000, 0.0046303100000000 ] - [ -0.0038029800000000, -0.0091740600000000, 0.0046213100000000 ] - [ 0.0046806500000000, -0.0075072900000000, -0.0040278600000000 ] - [ 0.0037926000000000, -0.0089517900000000, -0.0045757300000000 ] - [ 0.0045387200000000, -0.0102863000000000, -0.0051214400000000 ] - [ 0.0037177500000000, -0.0089691200000000, -0.0045433200000000 ] - [ 0.0031203400000000, -0.0000800500000000, -0.0010865700000000 ] - [ 0.0029241000000000, 0.0000011000000000, -0.0022703300000000 ] - [ 0.0027162000000000, -0.0000789000000000, -0.0035283700000000 ] - [ 0.0029114400000000, 0.0000008900000000, -0.0023502600000000 ] - [ -0.0029175100000000, 0.0001027600000000, 0.0023086200000000 ] - [ -0.0029288900000000, 0.0003300800000000, 0.0023112200000000 ] - [ -0.0029173200000000, -0.0000867300000000, 0.0023105500000000 ] - [ -0.0029180700000000, -0.0001656700000000, 0.0023088600000000 ] - [ 0.0029461500000000, 0.0000010900000000, 0.0022227800000000 ] - [ 0.0029688900000000, -0.0000428500000000, 0.0017513700000000 ] - [ 0.0028896800000000, 0.0000011300000000, 0.0023937400000000 ] - [ 0.0028665100000000, -0.0000427500000000, 0.0028668300000000 ] - [ -0.0029132900000000, 0.0000003900000000, -0.0023157400000000 ] - [ -0.0029177400000000, 0.0000439400000000, -0.0023083400000000 ] - [ -0.0029177500000000, -0.0001725000000000, -0.0023090500000000 ] - [ -0.0029175900000000, -0.0000428700000000, -0.0023095400000000 ] - [ -0.0041468800000000, -0.0000611200000000, -0.0035053900000000 ] - [ -0.0041472200000000, -0.0003457000000000, -0.0035046900000000 ] - [ -0.0041471100000000, 0.0000596900000000, -0.0035054100000000 ] - [ -0.0041467000000000, 0.0002809300000000, -0.0035055600000000 ] - [ 0.0038055300000000, 0.0006350500000000, 0.0044530900000000 ] - [ 0.0042008600000000, 0.0000010400000000, 0.0035176000000000 ] - [ 0.0044864600000000, 0.0006315500000000, 0.0025651900000000 ] - [ 0.0040926900000000, 0.0000011300000000, 0.0034932300000000 ] - [ -0.0041447800000000, -0.0007753800000000, 0.0035060200000000 ] - [ -0.0041478300000000, -0.0000260500000000, 0.0035055000000000 ] - [ -0.0041470200000000, 0.0005220900000000, 0.0035050600000000 ] - [ -0.0041468500000000, 0.0000406700000000, 0.0035054500000000 ] - [ 0.0037438300000000, 0.0000438600000000, -0.0035484400000000 ] - [ 0.0047047900000000, 0.0001844400000000, -0.0036951600000000 ] - [ 0.0045484400000000, 0.0000435300000000, -0.0034621800000000 ] - [ 0.0035932400000000, 0.0001843100000000, -0.0033163400000000 ] - [ -0.0039031200000000, -0.0122599800000000, 0.0017589000000000 ] - [ -0.0039605300000000, -0.0000528100000000, 0.0017435300000000 ] - [ -0.0039596600000000, 0.0009799500000000, 0.0017436100000000 ] - [ -0.0039604600000000, 0.0000530300000000, 0.0017435600000000 ] - [ 0.0039466300000000, 0.0000008900000000, -0.0017458500000000 ] - [ 0.0042247600000000, 0.0000612400000000, -0.0021615400000000 ] - [ 0.0039732000000000, 0.0000008100000000, -0.0017411800000000 ] - [ 0.0036975100000000, 0.0000624000000000, -0.0013285600000000 ] - [ -0.0039596800000000, -0.0003515100000000, -0.0017427700000000 ] - [ -0.0039607700000000, -0.0003514600000000, -0.0017444300000000 ] - [ -0.0039603400000000, 0.0002693600000000, -0.0017434800000000 ] - [ -0.0039600100000000, 0.0002693000000000, -0.0017435800000000 ] - [ 0.0038673900000000, 0.0000030100000000, 0.0016202400000000 ] - [ 0.0040551600000000, -0.0000094500000000, 0.0018464200000000 ] - [ 0.0040529700000000, 0.0000035900000000, 0.0018664100000000 ] - [ 0.0038649500000000, -0.0000087900000000, 0.0016411500000000 ] - [ 0.0071815400000000, -0.0000187700000000, 0.0111766400000000 ] - [ 0.0071808600000000, -0.0000756700000000, 0.0111809500000000 ] - [ 0.0071813300000000, 0.0004146400000000, 0.0111816200000000 ] - [ 0.0071813400000000, 0.0000748400000000, 0.0111812900000000 ] - [ -0.0075109300000000, -0.0000137400000000, -0.0111710900000000 ] - [ -0.0066527700000000, 0.0016469900000000, -0.0106235000000000 ] - [ -0.0068527700000000, -0.0000134500000000, -0.0111908900000000 ] - [ -0.0077082300000000, 0.0016448600000000, -0.0117347900000000 ] - [ 0.0071809900000000, -0.0002569200000000, -0.0111820400000000 ] - [ 0.0071759300000000, -0.0006992100000000, -0.0111729500000000 ] - [ 0.0071807800000000, 0.0002501600000000, -0.0111813500000000 ] - [ 0.0071823900000000, 0.0002784700000000, -0.0111819000000000 ] - [ -0.0114496400000000, 0.0028634600000000, 0.0098492800000000 ] - [ -0.0071902900000000, 0.0000003900000000, 0.0111473800000000 ] - [ -0.0029610400000000, 0.0028167800000000, 0.0124890100000000 ] - [ -0.0071734200000000, 0.0000012800000000, 0.0112150700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008409900000000, 0.0000000000000000, -0.0019005200000000 ] - [ -0.0000117200000000, 0.0000000000000000, -0.0017458900000000 ] - [ 0.0000528200000000, 0.0000000000000000, -0.0016809900000000 ] - [ -0.0001877700000000, 0.0000000000000000, -0.0016727600000000 ] - [ 0.0001713600000000, -0.0000426000000000, 0.0016800100000000 ] - [ -0.0005657500000000, -0.0000199600000000, 0.0017516000000000 ] - [ 0.0001713600000000, 0.0000426000000000, 0.0016800100000000 ] - [ -0.0005657500000000, 0.0000199600000000, 0.0017516000000000 ] - [ -0.0000457300000000, 0.0000000000000000, 0.0016328900000000 ] - [ 0.0012440000000000, 0.0000000000000000, 0.0046331300000000 ] - [ -0.0000897900000000, 0.0000000000000000, 0.0016264700000000 ] - [ -0.0000452100000000, 0.0000000000000000, 0.0015894200000000 ] - [ -0.0003851100000000, -0.0001189700000000, -0.0011374400000000 ] - [ 0.0001338600000000, 0.0000034600000000, -0.0016207700000000 ] - [ -0.0003851100000000, 0.0001189700000000, -0.0011374400000000 ] - [ 0.0001338600000000, -0.0000034600000000, -0.0016207700000000 ] - [ 0.0037818300000000, -0.0089600000000000, 0.0045854800000000 ] - [ 0.0043927400000000, -0.0091889400000000, 0.0056433300000000 ] - [ 0.0037791500000000, -0.0090039200000000, 0.0045879700000000 ] - [ 0.0039973000000000, -0.0094058000000000, 0.0048520800000000 ] - [ -0.0042032000000000, -0.0098429600000000, -0.0050922000000000 ] - [ -0.0037526300000000, -0.0089424900000000, -0.0045745400000000 ] - [ -0.0037043100000000, -0.0088805200000000, -0.0045906900000000 ] - [ -0.0037840200000000, -0.0090053800000000, -0.0045940700000000 ] - [ 0.0037719800000000, 0.0087943400000000, -0.0040995500000000 ] - [ 0.0038436800000000, 0.0090493600000000, -0.0045498600000000 ] - [ 0.0035594300000000, 0.0086217500000000, -0.0044582900000000 ] - [ 0.0037221800000000, 0.0088710600000000, -0.0044878900000000 ] - [ -0.0037661200000000, 0.0089557700000000, 0.0045364000000000 ] - [ -0.0037844800000000, 0.0090491900000000, 0.0045465600000000 ] - [ -0.0037927700000000, 0.0089315600000000, 0.0045153500000000 ] - [ -0.0031187800000000, 0.0080117800000000, 0.0040191000000000 ] - [ -0.0037043100000000, 0.0088805200000000, -0.0045906900000000 ] - [ -0.0037840200000000, 0.0090053800000000, -0.0045940700000000 ] - [ -0.0042032000000000, 0.0098429600000000, -0.0050922000000000 ] - [ -0.0037526300000000, 0.0089424900000000, -0.0045745400000000 ] - [ 0.0037818300000000, 0.0089600000000000, 0.0045854800000000 ] - [ 0.0043927400000000, 0.0091889400000000, 0.0056433300000000 ] - [ 0.0037791500000000, 0.0090039200000000, 0.0045879700000000 ] - [ 0.0039973000000000, 0.0094058000000000, 0.0048520800000000 ] - [ -0.0037927700000000, -0.0089315600000000, 0.0045153500000000 ] - [ -0.0031187800000000, -0.0080117800000000, 0.0040191000000000 ] - [ -0.0037661200000000, -0.0089557700000000, 0.0045364000000000 ] - [ -0.0037844800000000, -0.0090491900000000, 0.0045465600000000 ] - [ 0.0037719800000000, -0.0087943400000000, -0.0040995500000000 ] - [ 0.0038436800000000, -0.0090493600000000, -0.0045498600000000 ] - [ 0.0035594300000000, -0.0086217500000000, -0.0044582900000000 ] - [ 0.0037221800000000, -0.0088710600000000, -0.0044878900000000 ] - [ 0.0027777400000000, 0.0001733600000000, -0.0024784600000000 ] - [ 0.0029743300000000, 0.0000273200000000, -0.0022411300000000 ] - [ 0.0027777400000000, -0.0001733600000000, -0.0024784600000000 ] - [ 0.0029743300000000, -0.0000273200000000, -0.0022411300000000 ] - [ -0.0029465300000000, 0.0000000000000000, 0.0022856600000000 ] - [ -0.0039019300000000, 0.0000000000000000, 0.0040367500000000 ] - [ -0.0029508600000000, 0.0000000000000000, 0.0022650400000000 ] - [ -0.0028667800000000, 0.0000000000000000, 0.0024960600000000 ] - [ 0.0029306600000000, -0.0000180300000000, 0.0022991500000000 ] - [ 0.0030278100000000, 0.0000672500000000, 0.0015256800000000 ] - [ 0.0029306600000000, 0.0000180300000000, 0.0022991500000000 ] - [ 0.0030278100000000, -0.0000672500000000, 0.0015256800000000 ] - [ -0.0052598400000000, 0.0000000000000000, -0.0000168600000000 ] - [ -0.0029219700000000, 0.0000000000000000, -0.0023605700000000 ] - [ -0.0028911400000000, 0.0000000000000000, -0.0022626000000000 ] - [ -0.0029399100000000, 0.0000000000000000, -0.0023176400000000 ] - [ -0.0042713100000000, 0.0000000000000000, -0.0034691100000000 ] - [ -0.0039267900000000, 0.0000000000000000, -0.0028078400000000 ] - [ -0.0041525400000000, 0.0000000000000000, -0.0034778100000000 ] - [ -0.0041576600000000, 0.0000000000000000, -0.0033283900000000 ] - [ 0.0038268200000000, 0.0007878800000000, 0.0036427600000000 ] - [ 0.0042134500000000, -0.0000133500000000, 0.0034751100000000 ] - [ 0.0038268200000000, -0.0007878800000000, 0.0036427600000000 ] - [ 0.0042134500000000, 0.0000133500000000, 0.0034751100000000 ] - [ -0.0030375000000000, 0.0000000000000000, 0.0045791100000000 ] - [ -0.0044621600000000, 0.0000000000000000, 0.0035512100000000 ] - [ -0.0041297400000000, 0.0000000000000000, 0.0036407300000000 ] - [ -0.0041664300000000, 0.0000000000000000, 0.0035375600000000 ] - [ 0.0042436200000000, 0.0000094200000000, -0.0035207200000000 ] - [ 0.0040446900000000, -0.0002992300000000, -0.0038418100000000 ] - [ 0.0042436200000000, -0.0000094200000000, -0.0035207200000000 ] - [ 0.0040446900000000, 0.0002992300000000, -0.0038418100000000 ] - [ -0.0005116200000000, 0.0000000000000000, -0.0153472400000000 ] - [ -0.0039864500000000, 0.0000000000000000, 0.0017057800000000 ] - [ -0.0041340100000000, 0.0000000000000000, 0.0015106200000000 ] - [ -0.0039653200000000, 0.0000000000000000, 0.0017022000000000 ] - [ 0.0039512200000000, -0.0000022400000000, -0.0017030600000000 ] - [ 0.0040644900000000, -0.0004149200000000, -0.0013119300000000 ] - [ 0.0039512200000000, 0.0000022400000000, -0.0017030600000000 ] - [ 0.0040644900000000, 0.0004149200000000, -0.0013119300000000 ] - [ -0.0042137100000000, 0.0000000000000000, -0.0020392600000000 ] - [ -0.0037744600000000, 0.0000000000000000, -0.0020381400000000 ] - [ -0.0039248200000000, 0.0000000000000000, -0.0018612500000000 ] - [ -0.0038265100000000, 0.0000000000000000, -0.0018610000000000 ] - [ 0.0038768400000000, 0.0001235500000000, 0.0018723700000000 ] - [ 0.0039634600000000, -0.0001026000000000, 0.0019826200000000 ] - [ 0.0038768400000000, -0.0001235500000000, 0.0018723700000000 ] - [ 0.0039634600000000, 0.0001026000000000, 0.0019826200000000 ] - [ 0.0068860800000000, 0.0000000000000000, 0.0144840200000000 ] - [ 0.0071064900000000, 0.0000000000000000, 0.0111981400000000 ] - [ 0.0070695900000000, 0.0000000000000000, 0.0110781300000000 ] - [ 0.0073051500000000, 0.0000000000000000, 0.0112021800000000 ] - [ -0.0072490800000000, 0.0000267500000000, -0.0111685400000000 ] - [ -0.0066147800000000, 0.0014485400000000, -0.0102908300000000 ] - [ -0.0072490800000000, -0.0000267500000000, -0.0111685400000000 ] - [ -0.0066147800000000, -0.0014485400000000, -0.0102908300000000 ] - [ 0.0071972000000000, 0.0000000000000000, -0.0111771600000000 ] - [ 0.0015002500000000, 0.0000000000000000, -0.0094393900000000 ] - [ 0.0071949400000000, 0.0000000000000000, -0.0111513300000000 ] - [ 0.0072003600000000, 0.0000000000000000, -0.0113799200000000 ] - [ -0.0060361100000000, -0.0010524900000000, 0.0113849800000000 ] - [ -0.0072403600000000, -0.0001124700000000, 0.0111515500000000 ] - [ -0.0060361100000000, 0.0010524900000000, 0.0113849800000000 ] - [ -0.0072403600000000, 0.0001124700000000, 0.0111515500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009603800000000, 0.0000000000000000, -0.0013823300000000 ] - [ -0.0001123000000000, 0.0000000000000000, -0.0015362700000000 ] - [ -0.0001768900000000, 0.0000000000000000, -0.0016010400000000 ] - [ 0.0000632300000000, 0.0000000000000000, -0.0016093200000000 ] - [ -0.0000479600000000, 0.0000422300000000, 0.0016025100000000 ] - [ 0.0006890500000000, 0.0000191800000000, 0.0015302900000000 ] - [ -0.0000479600000000, -0.0000422300000000, 0.0016025100000000 ] - [ 0.0006890500000000, -0.0000191800000000, 0.0015302900000000 ] - [ -0.0000774600000000, 0.0000000000000000, 0.0016493700000000 ] - [ -0.0013152000000000, 0.0000000000000000, -0.0015416800000000 ] - [ -0.0000354000000000, 0.0000000000000000, 0.0016554700000000 ] - [ -0.0000770500000000, 0.0000000000000000, 0.0016926000000000 ] - [ 0.0005081500000000, 0.0001222800000000, -0.0021442100000000 ] - [ -0.0000110700000000, -0.0000035600000000, -0.0016615100000000 ] - [ 0.0005081500000000, -0.0001222800000000, -0.0021442100000000 ] - [ -0.0000110700000000, 0.0000035600000000, -0.0016615100000000 ] - [ 0.0037324900000000, -0.0089647000000000, 0.0045297100000000 ] - [ 0.0031618600000000, -0.0087703500000000, 0.0035096000000000 ] - [ 0.0037351600000000, -0.0089212200000000, 0.0045272700000000 ] - [ 0.0035160900000000, -0.0085189500000000, 0.0042625700000000 ] - [ -0.0033109600000000, -0.0080820200000000, -0.0040249700000000 ] - [ -0.0037623300000000, -0.0089832400000000, -0.0045409700000000 ] - [ -0.0038094800000000, -0.0090435500000000, -0.0045241900000000 ] - [ -0.0037307100000000, -0.0089195700000000, -0.0045212000000000 ] - [ 0.0037504800000000, 0.0091314500000000, -0.0050152200000000 ] - [ 0.0036708800000000, 0.0088756900000000, -0.0045653700000000 ] - [ 0.0039534100000000, 0.0092990400000000, -0.0046552200000000 ] - [ 0.0037926400000000, 0.0090544000000000, -0.0046275500000000 ] - [ -0.0037483400000000, 0.0089687000000000, 0.0045787200000000 ] - [ -0.0037295300000000, 0.0088747500000000, 0.0045678100000000 ] - [ -0.0037218200000000, 0.0089943800000000, 0.0046002600000000 ] - [ -0.0043973000000000, 0.0099130600000000, 0.0050980000000000 ] - [ -0.0038094800000000, 0.0090435500000000, -0.0045241900000000 ] - [ -0.0037307100000000, 0.0089195700000000, -0.0045212000000000 ] - [ -0.0033109600000000, 0.0080820200000000, -0.0040249700000000 ] - [ -0.0037623300000000, 0.0089832400000000, -0.0045409700000000 ] - [ 0.0037324900000000, 0.0089647000000000, 0.0045297100000000 ] - [ 0.0031618600000000, 0.0087703500000000, 0.0035096000000000 ] - [ 0.0037351600000000, 0.0089212200000000, 0.0045272700000000 ] - [ 0.0035160900000000, 0.0085189500000000, 0.0042625700000000 ] - [ -0.0037218200000000, -0.0089943800000000, 0.0046002600000000 ] - [ -0.0043973000000000, -0.0099130600000000, 0.0050980000000000 ] - [ -0.0037483400000000, -0.0089687000000000, 0.0045787200000000 ] - [ -0.0037295300000000, -0.0088747500000000, 0.0045678100000000 ] - [ 0.0037504800000000, -0.0091314500000000, -0.0050152200000000 ] - [ 0.0036708800000000, -0.0088756900000000, -0.0045653700000000 ] - [ 0.0039534100000000, -0.0092990400000000, -0.0046552200000000 ] - [ 0.0037926400000000, -0.0090544000000000, -0.0046275500000000 ] - [ 0.0030574900000000, -0.0001757700000000, -0.0021475000000000 ] - [ 0.0028612200000000, -0.0000273900000000, -0.0023771000000000 ] - [ 0.0030574900000000, 0.0001757700000000, -0.0021475000000000 ] - [ 0.0028612200000000, 0.0000273900000000, -0.0023771000000000 ] - [ -0.0028897400000000, 0.0000000000000000, 0.0023299100000000 ] - [ -0.0019464500000000, 0.0000000000000000, 0.0005712300000000 ] - [ -0.0028849100000000, 0.0000000000000000, 0.0023530100000000 ] - [ -0.0029683400000000, 0.0000000000000000, 0.0021224600000000 ] - [ 0.0029046900000000, 0.0000177600000000, 0.0023196600000000 ] - [ 0.0028077800000000, -0.0000668600000000, 0.0030921200000000 ] - [ 0.0029046900000000, -0.0000177600000000, 0.0023196600000000 ] - [ 0.0028077800000000, 0.0000668600000000, 0.0030921200000000 ] - [ -0.0006878100000000, 0.0000000000000000, -0.0044415600000000 ] - [ -0.0029139100000000, 0.0000000000000000, -0.0022567400000000 ] - [ -0.0029442700000000, 0.0000000000000000, -0.0023552300000000 ] - [ -0.0028957600000000, 0.0000000000000000, -0.0023006800000000 ] - [ -0.0040226500000000, 0.0000000000000000, -0.0035416000000000 ] - [ -0.0043654900000000, 0.0000000000000000, -0.0042009500000000 ] - [ -0.0041408100000000, 0.0000000000000000, -0.0035328500000000 ] - [ -0.0041363800000000, 0.0000000000000000, -0.0036822700000000 ] - [ 0.0044649100000000, -0.0007826000000000, 0.0033672000000000 ] - [ 0.0040806200000000, 0.0000134100000000, 0.0035356200000000 ] - [ 0.0044649100000000, 0.0007826000000000, 0.0033672000000000 ] - [ 0.0040806200000000, -0.0000134100000000, 0.0035356200000000 ] - [ -0.0052661900000000, 0.0000000000000000, 0.0024289900000000 ] - [ -0.0038308000000000, 0.0000000000000000, 0.0034598200000000 ] - [ -0.0041637700000000, 0.0000000000000000, 0.0033712400000000 ] - [ -0.0041269800000000, 0.0000000000000000, 0.0034733800000000 ] - [ 0.0040517900000000, -0.0000094600000000, -0.0034899900000000 ] - [ 0.0042474600000000, 0.0002987900000000, -0.0031691900000000 ] - [ 0.0040517900000000, 0.0000094600000000, -0.0034899900000000 ] - [ 0.0042474600000000, -0.0002987900000000, -0.0031691900000000 ] - [ -0.0074733200000000, 0.0000000000000000, 0.0187889500000000 ] - [ -0.0039335600000000, 0.0000000000000000, 0.0017811700000000 ] - [ -0.0037877200000000, 0.0000000000000000, 0.0019758500000000 ] - [ -0.0039546200000000, 0.0000000000000000, 0.0017847000000000 ] - [ 0.0039693900000000, 0.0000024400000000, -0.0017839300000000 ] - [ 0.0038554000000000, 0.0004179200000000, -0.0021754800000000 ] - [ 0.0039693900000000, -0.0000024400000000, -0.0017839300000000 ] - [ 0.0038554000000000, -0.0004179200000000, -0.0021754800000000 ] - [ -0.0037064100000000, 0.0000000000000000, -0.0014505500000000 ] - [ -0.0041454900000000, 0.0000000000000000, -0.0014493500000000 ] - [ -0.0039948200000000, 0.0000000000000000, -0.0016268500000000 ] - [ -0.0040937400000000, 0.0000000000000000, -0.0016263900000000 ] - [ 0.0040432500000000, -0.0001226000000000, 0.0016154400000000 ] - [ 0.0039573100000000, 0.0001026800000000, 0.0015048200000000 ] - [ 0.0040432500000000, 0.0001226000000000, 0.0016154400000000 ] - [ 0.0039573100000000, -0.0001026800000000, 0.0015048200000000 ] - [ 0.0074660700000000, 0.0000000000000000, 0.0079058500000000 ] - [ 0.0072573700000000, 0.0000000000000000, 0.0111636700000000 ] - [ 0.0072933100000000, 0.0000000000000000, 0.0112829300000000 ] - [ 0.0070581400000000, 0.0000000000000000, 0.0111599700000000 ] - [ -0.0071136800000000, -0.0000265700000000, -0.0111939700000000 ] - [ -0.0077434800000000, -0.0014436000000000, -0.0120633100000000 ] - [ -0.0071136800000000, 0.0000265700000000, -0.0111939700000000 ] - [ -0.0077434800000000, 0.0014436000000000, -0.0120633100000000 ] - [ 0.0071663200000000, 0.0000000000000000, -0.0111841100000000 ] - [ 0.0129223800000000, 0.0000000000000000, -0.0129591000000000 ] - [ 0.0071686100000000, 0.0000000000000000, -0.0112101400000000 ] - [ 0.0071607400000000, 0.0000000000000000, -0.0109819100000000 ] - [ -0.0083263600000000, 0.0010450600000000, 0.0109886500000000 ] - [ -0.0071222900000000, 0.0001127200000000, 0.0112108100000000 ] - [ -0.0083263600000000, -0.0010450600000000, 0.0109886500000000 ] - [ -0.0071222900000000, -0.0001127200000000, 0.0112108100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1854181600000000, 0.0000000000000000, -0.0335309600000000 ] - [ -0.0011677200000000, 0.0000000000000000, -0.0015416600000000 ] - [ 0.0020430200000000, 0.0000000000000000, -0.0020492100000000 ] - [ -0.0007822000000000, 0.0000000000000000, -0.0015706800000000 ] - [ -0.0000247400000000, 0.0008677400000000, 0.0011256500000000 ] - [ -0.0007828300000000, 0.0000085100000000, 0.0017690500000000 ] - [ -0.0000247400000000, -0.0008677400000000, 0.0011256500000000 ] - [ -0.0007828300000000, -0.0000085100000000, 0.0017690500000000 ] - [ -0.0011380000000000, 0.0000000000000000, 0.0015452000000000 ] - [ -0.0004489500000000, 0.0000000000000000, 0.0017060200000000 ] - [ -0.0001870200000000, 0.0000000000000000, 0.0016335600000000 ] - [ -0.0003447500000000, 0.0000000000000000, 0.0015737500000000 ] - [ -0.0000531400000000, 0.0000212800000000, -0.0015735500000000 ] - [ -0.0006311300000000, 0.0000659100000000, -0.0017256700000000 ] - [ -0.0000531400000000, -0.0000212800000000, -0.0015735500000000 ] - [ -0.0006311300000000, -0.0000659100000000, -0.0017256700000000 ] - [ 0.0035054600000000, -0.0093129500000000, 0.0043683200000000 ] - [ 0.0035607400000000, -0.0087700100000000, 0.0045935700000000 ] - [ 0.0033788900000000, -0.0083639900000000, 0.0042828800000000 ] - [ 0.0036929600000000, -0.0090455900000000, 0.0045846200000000 ] - [ 0.0559847100000000, 0.0552712500000000, 0.0271134100000000 ] - [ -0.0041576400000000, -0.0092143300000000, -0.0047297500000000 ] - [ -0.0028538300000000, -0.0083591700000000, -0.0037788600000000 ] - [ -0.0039643800000000, -0.0091512900000000, -0.0046550700000000 ] - [ 0.0041627000000000, 0.0092695600000000, -0.0045194700000000 ] - [ 0.0035305500000000, 0.0088052200000000, -0.0044441500000000 ] - [ 0.0041196600000000, 0.0093203300000000, -0.0048206400000000 ] - [ 0.0035368100000000, 0.0087519800000000, -0.0044421400000000 ] - [ -0.0036500300000000, 0.0090585300000000, 0.0045579400000000 ] - [ -0.0039106200000000, 0.0090067700000000, 0.0045909800000000 ] - [ -0.0042615100000000, 0.0096696600000000, 0.0054520400000000 ] - [ -0.0040175000000000, 0.0091790300000000, 0.0046115700000000 ] - [ -0.0028538300000000, 0.0083591700000000, -0.0037788600000000 ] - [ -0.0039643800000000, 0.0091512900000000, -0.0046550700000000 ] - [ 0.0559847100000000, -0.0552712500000000, 0.0271134100000000 ] - [ -0.0041576400000000, 0.0092143300000000, -0.0047297500000000 ] - [ 0.0035054600000000, 0.0093129500000000, 0.0043683200000000 ] - [ 0.0035607400000000, 0.0087700100000000, 0.0045935700000000 ] - [ 0.0033788900000000, 0.0083639900000000, 0.0042828800000000 ] - [ 0.0036929600000000, 0.0090455900000000, 0.0045846200000000 ] - [ -0.0042615100000000, -0.0096696600000000, 0.0054520400000000 ] - [ -0.0040175000000000, -0.0091790300000000, 0.0046115700000000 ] - [ -0.0036500300000000, -0.0090585300000000, 0.0045579400000000 ] - [ -0.0039106200000000, -0.0090067700000000, 0.0045909800000000 ] - [ 0.0041627000000000, -0.0092695600000000, -0.0045194700000000 ] - [ 0.0035305500000000, -0.0088052200000000, -0.0044441500000000 ] - [ 0.0041196600000000, -0.0093203300000000, -0.0048206400000000 ] - [ 0.0035368100000000, -0.0087519800000000, -0.0044421400000000 ] - [ 0.0030833300000000, -0.0001428400000000, -0.0033054600000000 ] - [ 0.0027705000000000, 0.0000311100000000, -0.0024216200000000 ] - [ 0.0030833300000000, 0.0001428400000000, -0.0033054600000000 ] - [ 0.0027705000000000, -0.0000311100000000, -0.0024216200000000 ] - [ -0.0026800200000000, 0.0000000000000000, 0.0034087500000000 ] - [ -0.0030111500000000, 0.0000000000000000, 0.0020380200000000 ] - [ -0.0028112400000000, 0.0000000000000000, 0.0023533900000000 ] - [ -0.0030112300000000, 0.0000000000000000, 0.0022195500000000 ] - [ 0.0026815300000000, 0.0006501300000000, 0.0020252100000000 ] - [ 0.0024350800000000, -0.0002722500000000, 0.0027791300000000 ] - [ 0.0026815300000000, -0.0006501300000000, 0.0020252100000000 ] - [ 0.0024350800000000, 0.0002722500000000, 0.0027791300000000 ] - [ 0.0274756600000000, 0.0000000000000000, -0.0332841400000000 ] - [ -0.0030869000000000, 0.0000000000000000, -0.0021793500000000 ] - [ -0.0029970800000000, 0.0000000000000000, -0.0016529300000000 ] - [ -0.0030723000000000, 0.0000000000000000, -0.0021662500000000 ] - [ -0.0010919200000000, 0.0000000000000000, -0.0035499400000000 ] - [ 0.0020617400000000, 0.0000000000000000, -0.0029695700000000 ] - [ -0.0042451700000000, 0.0000000000000000, -0.0036803400000000 ] - [ -0.0039235100000000, 0.0000000000000000, -0.0034558700000000 ] - [ 0.0037925700000000, 0.0007850000000000, 0.0023988700000000 ] - [ 0.0045813400000000, -0.0000366700000000, 0.0035096500000000 ] - [ 0.0037925700000000, -0.0007850000000000, 0.0023988700000000 ] - [ 0.0045813400000000, 0.0000366700000000, 0.0035096500000000 ] - [ -0.0067864600000000, 0.0000000000000000, 0.0015037500000000 ] - [ -0.0036496500000000, 0.0000000000000000, 0.0034997600000000 ] - [ -0.0045093800000000, 0.0000000000000000, 0.0035469500000000 ] - [ -0.0038827900000000, 0.0000000000000000, 0.0035137000000000 ] - [ 0.0037747700000000, -0.0003320300000000, -0.0034936000000000 ] - [ 0.0044273400000000, 0.0000434600000000, -0.0035425600000000 ] - [ 0.0037747700000000, 0.0003320300000000, -0.0034936000000000 ] - [ 0.0044273400000000, -0.0000434600000000, -0.0035425600000000 ] - [ -0.0038134300000000, 0.0000000000000000, 0.0014557400000000 ] - [ -0.0035297500000000, 0.0000000000000000, 0.0016678300000000 ] - [ -0.0039472000000000, 0.0000000000000000, 0.0016312500000000 ] - [ -0.0037514600000000, 0.0000000000000000, 0.0018664600000000 ] - [ 0.0043237100000000, -0.0003281300000000, -0.0018108800000000 ] - [ 0.0046514700000000, 0.0005277400000000, -0.0011778500000000 ] - [ 0.0043237100000000, 0.0003281300000000, -0.0018108800000000 ] - [ 0.0046514700000000, -0.0005277400000000, -0.0011778500000000 ] - [ -0.0027733700000000, 0.0000000000000000, 0.0039326800000000 ] - [ -0.0035528300000000, 0.0000000000000000, -0.0017599100000000 ] - [ -0.0046093000000000, 0.0000000000000000, -0.0017638400000000 ] - [ -0.0036378000000000, 0.0000000000000000, -0.0017572100000000 ] - [ 0.0019388600000000, -0.0042215200000000, 0.0006038400000000 ] - [ 0.0043497200000000, -0.0000081000000000, 0.0018029300000000 ] - [ 0.0019388600000000, 0.0042215200000000, 0.0006038400000000 ] - [ 0.0043497200000000, 0.0000081000000000, 0.0018029300000000 ] - [ -0.3321479900000000, 0.0000000000000000, 0.0100443200000000 ] - [ 0.0080675000000000, 0.0000000000000000, 0.0112095200000000 ] - [ 0.0041635500000000, 0.0000000000000000, 0.0096251600000000 ] - [ 0.0077870000000000, 0.0000000000000000, 0.0111487900000000 ] - [ -0.0065632200000000, -0.0008112200000000, -0.0106795800000000 ] - [ -0.0064067000000000, 0.0001550300000000, -0.0116434900000000 ] - [ -0.0065632200000000, 0.0008112200000000, -0.0106795800000000 ] - [ -0.0064067000000000, -0.0001550300000000, -0.0116434900000000 ] - [ 0.0078637100000000, 0.0000000000000000, -0.0118702000000000 ] - [ 0.0078671400000000, 0.0000000000000000, -0.0110278800000000 ] - [ 0.0074061900000000, 0.0000000000000000, -0.0112825400000000 ] - [ 0.0074024200000000, 0.0000000000000000, -0.0111371800000000 ] - [ -0.0069080500000000, -0.0000888500000000, 0.0119539800000000 ] - [ -0.0065801300000000, -0.0000252900000000, 0.0111934400000000 ] - [ -0.0069080500000000, 0.0000888500000000, 0.0119539800000000 ] - [ -0.0065801300000000, 0.0000252900000000, 0.0111934400000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1943653100000000, 0.0000000000000000, 0.0323362800000000 ] - [ 0.0010467200000000, 0.0000000000000000, -0.0017406100000000 ] - [ -0.0021872300000000, 0.0000000000000000, -0.0012269500000000 ] - [ 0.0006625700000000, 0.0000000000000000, -0.0017116200000000 ] - [ 0.0001476400000000, -0.0008787400000000, 0.0021624600000000 ] - [ 0.0009069300000000, -0.0000086700000000, 0.0015132500000000 ] - [ 0.0001476400000000, 0.0008787400000000, 0.0021624600000000 ] - [ 0.0009069300000000, 0.0000086700000000, 0.0015132500000000 ] - [ 0.0010206400000000, 0.0000000000000000, 0.0017351600000000 ] - [ 0.0003338700000000, 0.0000000000000000, 0.0015750000000000 ] - [ 0.0000622200000000, 0.0000000000000000, 0.0016472700000000 ] - [ 0.0002301600000000, 0.0000000000000000, 0.0017084600000000 ] - [ 0.0001872800000000, -0.0000221500000000, -0.0017081200000000 ] - [ 0.0007547500000000, -0.0000664600000000, -0.0015558300000000 ] - [ 0.0001872800000000, 0.0000221500000000, -0.0017081200000000 ] - [ 0.0007547500000000, 0.0000664600000000, -0.0015558300000000 ] - [ 0.0040092600000000, -0.0086066600000000, 0.0047469100000000 ] - [ 0.0039539600000000, -0.0091560000000000, 0.0045232000000000 ] - [ 0.0041371600000000, -0.0095655900000000, 0.0048338600000000 ] - [ 0.0038261600000000, -0.0088855900000000, 0.0045333900000000 ] - [ -0.0635935700000000, -0.0718242200000000, -0.0354253600000000 ] - [ -0.0033537600000000, -0.0087106500000000, -0.0043852600000000 ] - [ -0.0046615500000000, -0.0095695500000000, -0.0053403800000000 ] - [ -0.0035493000000000, -0.0087732200000000, -0.0044602500000000 ] - [ 0.0033509500000000, 0.0086668200000000, -0.0046068300000000 ] - [ 0.0039853300000000, 0.0091214900000000, -0.0046719700000000 ] - [ 0.0033906000000000, 0.0086002800000000, -0.0042918800000000 ] - [ 0.0039793700000000, 0.0091757000000000, -0.0046743300000000 ] - [ -0.0038658200000000, 0.0088659400000000, 0.0045573000000000 ] - [ -0.0036013100000000, 0.0089163600000000, 0.0045226400000000 ] - [ -0.0032430700000000, 0.0082570700000000, 0.0036477700000000 ] - [ -0.0034953500000000, 0.0087449800000000, 0.0045012700000000 ] - [ -0.0046615500000000, 0.0095695500000000, -0.0053403800000000 ] - [ -0.0035493000000000, 0.0087732200000000, -0.0044602500000000 ] - [ -0.0635935700000000, 0.0718242200000000, -0.0354253600000000 ] - [ -0.0033537600000000, 0.0087106500000000, -0.0043852600000000 ] - [ 0.0040092600000000, 0.0086066600000000, 0.0047469100000000 ] - [ 0.0039539600000000, 0.0091560000000000, 0.0045232000000000 ] - [ 0.0041371600000000, 0.0095655900000000, 0.0048338600000000 ] - [ 0.0038261600000000, 0.0088855900000000, 0.0045333900000000 ] - [ -0.0032430700000000, -0.0082570700000000, 0.0036477700000000 ] - [ -0.0034953500000000, -0.0087449800000000, 0.0045012700000000 ] - [ -0.0038658200000000, -0.0088659400000000, 0.0045573000000000 ] - [ -0.0036013100000000, -0.0089163600000000, 0.0045226400000000 ] - [ 0.0033509500000000, -0.0086668200000000, -0.0046068300000000 ] - [ 0.0039853300000000, -0.0091214900000000, -0.0046719700000000 ] - [ 0.0033906000000000, -0.0086002800000000, -0.0042918800000000 ] - [ 0.0039793700000000, -0.0091757000000000, -0.0046743300000000 ] - [ 0.0027498000000000, 0.0001432600000000, -0.0013120400000000 ] - [ 0.0030657800000000, -0.0000313900000000, -0.0021971200000000 ] - [ 0.0027498000000000, -0.0001432600000000, -0.0013120400000000 ] - [ 0.0030657800000000, 0.0000313900000000, -0.0021971200000000 ] - [ -0.0031567800000000, 0.0000000000000000, 0.0012037200000000 ] - [ -0.0028223500000000, 0.0000000000000000, 0.0025815000000000 ] - [ -0.0030251900000000, 0.0000000000000000, 0.0022665600000000 ] - [ -0.0028225200000000, 0.0000000000000000, 0.0024025100000000 ] - [ 0.0031560800000000, -0.0006563300000000, 0.0026005700000000 ] - [ 0.0033880600000000, 0.0002652900000000, 0.0018499200000000 ] - [ 0.0031560800000000, 0.0006563300000000, 0.0026005700000000 ] - [ 0.0033880600000000, -0.0002652900000000, 0.0018499200000000 ] - [ -0.0337822900000000, 0.0000000000000000, 0.0287777000000000 ] - [ -0.0027474600000000, 0.0000000000000000, -0.0024407600000000 ] - [ -0.0028359400000000, 0.0000000000000000, -0.0029737000000000 ] - [ -0.0027622600000000, 0.0000000000000000, -0.0024549900000000 ] - [ -0.0072311300000000, 0.0000000000000000, -0.0034600000000000 ] - [ -0.0102677500000000, 0.0000000000000000, -0.0040371600000000 ] - [ -0.0040462300000000, 0.0000000000000000, -0.0033288600000000 ] - [ -0.0043751900000000, 0.0000000000000000, -0.0035538400000000 ] - [ 0.0044944600000000, -0.0007889300000000, 0.0046083500000000 ] - [ 0.0037108400000000, 0.0000371700000000, 0.0035002900000000 ] - [ 0.0044944600000000, 0.0007889300000000, 0.0046083500000000 ] - [ 0.0037108400000000, -0.0000371700000000, 0.0035002900000000 ] - [ -0.0014909400000000, 0.0000000000000000, 0.0055244600000000 ] - [ -0.0046467300000000, 0.0000000000000000, 0.0035114300000000 ] - [ -0.0037815400000000, 0.0000000000000000, 0.0034635200000000 ] - [ -0.0044126300000000, 0.0000000000000000, 0.0034969700000000 ] - [ 0.0045243400000000, 0.0003340900000000, -0.0035182400000000 ] - [ 0.0038633000000000, -0.0000430500000000, -0.0034698900000000 ] - [ 0.0045243400000000, -0.0003340900000000, -0.0035182400000000 ] - [ 0.0038633000000000, 0.0000430500000000, -0.0034698900000000 ] - [ -0.0041236200000000, 0.0000000000000000, 0.0020360200000000 ] - [ -0.0043922800000000, 0.0000000000000000, 0.0018189200000000 ] - [ -0.0039766400000000, 0.0000000000000000, 0.0018555200000000 ] - [ -0.0041692000000000, 0.0000000000000000, 0.0016192000000000 ] - [ 0.0035960700000000, 0.0003301900000000, -0.0016755000000000 ] - [ 0.0032552200000000, -0.0005272900000000, -0.0023065400000000 ] - [ 0.0035960700000000, -0.0003301900000000, -0.0016755000000000 ] - [ 0.0032552200000000, 0.0005272900000000, -0.0023065400000000 ] - [ -0.0051640400000000, 0.0000000000000000, -0.0074897200000000 ] - [ -0.0043687200000000, 0.0000000000000000, -0.0017286800000000 ] - [ -0.0033043500000000, 0.0000000000000000, -0.0017239100000000 ] - [ -0.0042841500000000, 0.0000000000000000, -0.0017309200000000 ] - [ 0.0059855800000000, 0.0042665300000000, 0.0028944100000000 ] - [ 0.0035694600000000, 0.0000085900000000, 0.0016852900000000 ] - [ 0.0059855800000000, -0.0042665300000000, 0.0028944100000000 ] - [ 0.0035694600000000, -0.0000085900000000, 0.0016852900000000 ] - [ 0.3559972300000000, 0.0000000000000000, 0.0085808000000000 ] - [ 0.0062914700000000, 0.0000000000000000, 0.0111521200000000 ] - [ 0.0102165500000000, 0.0000000000000000, 0.0127388200000000 ] - [ 0.0065725300000000, 0.0000000000000000, 0.0112141300000000 ] - [ -0.0078003700000000, 0.0008167000000000, -0.0116874600000000 ] - [ -0.0079577800000000, -0.0001545000000000, -0.0107311500000000 ] - [ -0.0078003700000000, -0.0008167000000000, -0.0116874600000000 ] - [ -0.0079577800000000, 0.0001545000000000, -0.0107311500000000 ] - [ 0.0064872300000000, 0.0000000000000000, -0.0104809700000000 ] - [ 0.0064907600000000, 0.0000000000000000, -0.0113339000000000 ] - [ 0.0069567500000000, 0.0000000000000000, -0.0110802300000000 ] - [ 0.0069527400000000, 0.0000000000000000, -0.0112268200000000 ] - [ -0.0074717200000000, 0.0000788600000000, 0.0104064600000000 ] - [ -0.0077842900000000, 0.0000258400000000, 0.0111696000000000 ] - [ -0.0074717200000000, -0.0000788600000000, 0.0104064600000000 ] - [ -0.0077842900000000, -0.0000258400000000, 0.0111696000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002005100000000, 0.0257355600000000, -0.0015597700000000 ] - [ -0.0000601200000000, 0.0000858600000000, -0.0016413600000000 ] - [ -0.0000475600000000, -0.0001636400000000, -0.0016441400000000 ] - [ -0.0000620500000000, -0.0000741900000000, -0.0016408600000000 ] - [ 0.0011613100000000, -0.0001136000000000, 0.0017127000000000 ] - [ -0.0004702400000000, 0.0000683300000000, 0.0017741600000000 ] - [ -0.0010284900000000, -0.0001143800000000, 0.0015736100000000 ] - [ 0.0005898800000000, 0.0000678400000000, 0.0015082600000000 ] - [ -0.0000614900000000, 0.0000033700000000, 0.0016410700000000 ] - [ -0.0000661900000000, 0.0010952000000000, 0.0016325400000000 ] - [ -0.0000608700000000, -0.0000102900000000, 0.0016407000000000 ] - [ -0.0000634900000000, -0.0002605700000000, 0.0016400400000000 ] - [ -0.0002598300000000, -0.0000621400000000, -0.0015910300000000 ] - [ 0.0000720700000000, 0.0000014900000000, -0.0016277700000000 ] - [ 0.0003799700000000, -0.0000637600000000, -0.0016906400000000 ] - [ 0.0000499000000000, 0.0000010100000000, -0.0016540000000000 ] - [ 0.0036456900000000, -0.0087048400000000, 0.0044384300000000 ] - [ 0.0034553800000000, -0.0082635900000000, 0.0043012900000000 ] - [ 0.0039094500000000, -0.0092275600000000, 0.0046458400000000 ] - [ 0.0037510800000000, -0.0093016400000000, 0.0046858100000000 ] - [ 0.0610332800000000, 0.1354430900000000, 0.0575543200000000 ] - [ -0.0037129600000000, -0.0088622400000000, -0.0045255200000000 ] - [ -0.0047049800000000, -0.0117010000000000, -0.0053788600000000 ] - [ -0.0037938100000000, -0.0090553700000000, -0.0045861800000000 ] - [ 0.0042169400000000, 0.0099126900000000, -0.0048994100000000 ] - [ 0.0037380100000000, 0.0089791200000000, -0.0045457100000000 ] - [ 0.0034708800000000, 0.0083382300000000, -0.0042458200000000 ] - [ 0.0037742900000000, 0.0089455200000000, -0.0045668900000000 ] - [ -0.0035275700000000, 0.0086315900000000, 0.0043534700000000 ] - [ -0.0037244500000000, 0.0085186900000000, 0.0044013200000000 ] - [ -0.0034641900000000, 0.0088421100000000, 0.0041672700000000 ] - [ -0.0038194900000000, 0.0090371800000000, 0.0045785100000000 ] - [ -0.0027964600000000, 0.0061651300000000, -0.0037248100000000 ] - [ -0.0037198700000000, 0.0088688300000000, -0.0045288400000000 ] - [ -0.0653191500000000, 0.1486590600000000, -0.0636022800000000 ] - [ -0.0038037600000000, 0.0090651100000000, -0.0045911700000000 ] - [ 0.0038716300000000, 0.0092283300000000, 0.0046794700000000 ] - [ 0.0040635500000000, 0.0096698500000000, 0.0048213200000000 ] - [ 0.0036067700000000, 0.0086986400000000, 0.0044698800000000 ] - [ 0.0037589800000000, 0.0086194500000000, 0.0044275100000000 ] - [ -0.0040534500000000, -0.0090925200000000, 0.0049498000000000 ] - [ -0.0036968000000000, -0.0088861000000000, 0.0045361800000000 ] - [ -0.0039839500000000, -0.0092906100000000, 0.0047587900000000 ] - [ -0.0037919000000000, -0.0094099200000000, 0.0047149300000000 ] - [ 0.0033010600000000, -0.0080168700000000, -0.0042140800000000 ] - [ 0.0037765500000000, -0.0089459700000000, -0.0045692800000000 ] - [ 0.0040415200000000, -0.0095802900000000, -0.0048655400000000 ] - [ 0.0037393800000000, -0.0089779100000000, -0.0045475500000000 ] - [ 0.0028172300000000, -0.0003437700000000, -0.0044054600000000 ] - [ 0.0029073000000000, -0.0000027500000000, -0.0023077900000000 ] - [ 0.0030184900000000, -0.0003406300000000, -0.0002318300000000 ] - [ 0.0029281200000000, -0.0000031800000000, -0.0023124500000000 ] - [ -0.0029175700000000, -0.0000228800000000, 0.0023101900000000 ] - [ -0.0029172500000000, -0.0000061300000000, 0.0023081800000000 ] - [ -0.0029174200000000, -0.0000614800000000, 0.0023103800000000 ] - [ -0.0029183100000000, -0.0000853900000000, 0.0023078900000000 ] - [ 0.0030426900000000, 0.0000652600000000, 0.0020806800000000 ] - [ 0.0021477700000000, -0.0002961000000000, 0.0038698900000000 ] - [ 0.0027954200000000, 0.0000631600000000, 0.0025314600000000 ] - [ 0.0036795200000000, -0.0002929200000000, 0.0007542600000000 ] - [ -0.0028267100000000, 0.0254720400000000, -0.0020313800000000 ] - [ -0.0029178700000000, 0.0000521900000000, -0.0023084100000000 ] - [ -0.0029210700000000, -0.0002215800000000, -0.0022949400000000 ] - [ -0.0029175500000000, -0.0000512900000000, -0.0023099200000000 ] - [ -0.0041402500000000, 0.0001214400000000, -0.0035020900000000 ] - [ -0.0041410500000000, -0.0037254000000000, -0.0035081000000000 ] - [ -0.0041492500000000, 0.0001327600000000, -0.0035054000000000 ] - [ -0.0041429300000000, 0.0004545400000000, -0.0035057300000000 ] - [ 0.0047771200000000, 0.0023481900000000, 0.0001167700000000 ] - [ 0.0041634600000000, -0.0000010400000000, 0.0035096800000000 ] - [ 0.0035287200000000, 0.0023180300000000, 0.0068500800000000 ] - [ 0.0041306400000000, -0.0000004200000000, 0.0035007200000000 ] - [ -0.0041529300000000, -0.0023201100000000, 0.0035052100000000 ] - [ -0.0041470000000000, -0.0000841600000000, 0.0035052000000000 ] - [ -0.0041479900000000, 0.0004947100000000, 0.0035085400000000 ] - [ -0.0041468700000000, 0.0000552000000000, 0.0035054200000000 ] - [ 0.0039902600000000, -0.0000254000000000, -0.0035721600000000 ] - [ 0.0042797400000000, 0.0000124600000000, -0.0035936000000000 ] - [ 0.0043030800000000, -0.0000225300000000, -0.0034396300000000 ] - [ 0.0040145600000000, 0.0000139000000000, -0.0034173800000000 ] - [ -0.0039623700000000, -0.0000181500000000, 0.0017491900000000 ] - [ -0.0039596300000000, -0.0000752800000000, 0.0017429800000000 ] - [ -0.0039591700000000, 0.0004148400000000, 0.0017418900000000 ] - [ -0.0039606900000000, 0.0000753900000000, 0.0017434800000000 ] - [ 0.0039507500000000, -0.0000146900000000, -0.0017166400000000 ] - [ 0.0053180700000000, 0.0016450500000000, -0.0002935300000000 ] - [ 0.0039699400000000, -0.0000121700000000, -0.0017701100000000 ] - [ 0.0026110700000000, 0.0016467800000000, -0.0031854000000000 ] - [ -0.0039571300000000, -0.0006993700000000, -0.0017394300000000 ] - [ -0.0039601000000000, -0.0002569200000000, -0.0017439900000000 ] - [ -0.0039623400000000, 0.0002784400000000, -0.0017463600000000 ] - [ -0.0039596600000000, 0.0002501700000000, -0.0017438600000000 ] - [ 0.0002013800000000, 0.0028594700000000, 0.0028015400000000 ] - [ 0.0041283400000000, 0.0000008600000000, 0.0018562800000000 ] - [ 0.0076710700000000, 0.0028215800000000, 0.0007040600000000 ] - [ 0.0037927000000000, 0.0000017600000000, 0.0016311800000000 ] - [ 0.0036183600000000, -0.3420570000000000, 0.0077744500000000 ] - [ 0.0071815400000000, -0.0001514800000000, 0.0111815500000000 ] - [ 0.0071603900000000, 0.0041281800000000, 0.0111600300000000 ] - [ 0.0071814800000000, 0.0001132900000000, 0.0111810800000000 ] - [ -0.0079997500000000, 0.0000124700000000, -0.0109186100000000 ] - [ -0.0070240900000000, -0.0004869500000000, -0.0128568700000000 ] - [ -0.0063720300000000, 0.0000167400000000, -0.0114405900000000 ] - [ -0.0073337700000000, -0.0004802500000000, -0.0095141900000000 ] - [ 0.0071808400000000, 0.0008231200000000, -0.0111806300000000 ] - [ 0.0071841000000000, 0.0008231200000000, -0.0111803400000000 ] - [ 0.0071801300000000, 0.0004760100000000, -0.0111814600000000 ] - [ 0.0071845200000000, 0.0004760300000000, -0.0111815800000000 ] - [ -0.0072634200000000, -0.0004068200000000, 0.0130598500000000 ] - [ -0.0072064600000000, -0.0000027500000000, 0.0111936500000000 ] - [ -0.0070957700000000, -0.0003988400000000, 0.0093093300000000 ] - [ -0.0071553700000000, -0.0000016200000000, 0.0111690800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0319179800000000, 0.0000000000000000, 0.0298470300000000 ] - [ -0.0001642300000000, 0.0000000000000000, -0.0015996700000000 ] - [ 0.0006301000000000, 0.0000000000000000, -0.0017996600000000 ] - [ -0.0000502100000000, 0.0000000000000000, -0.0016206400000000 ] - [ -0.0007489100000000, 0.0001294800000000, 0.0020030800000000 ] - [ 0.0003090000000000, 0.0001124800000000, 0.0017322800000000 ] - [ -0.0007489100000000, -0.0001294800000000, 0.0020030800000000 ] - [ 0.0003090000000000, -0.0001124800000000, 0.0017322800000000 ] - [ -0.0000543500000000, 0.0000000000000000, 0.0016005600000000 ] - [ -0.0003833800000000, 0.0000000000000000, 0.0016008100000000 ] - [ -0.0000126000000000, 0.0000000000000000, 0.0016419700000000 ] - [ -0.0001800600000000, 0.0000000000000000, 0.0015450800000000 ] - [ 0.0002386900000000, 0.0000347400000000, -0.0017773100000000 ] - [ 0.0000613900000000, 0.0000002400000000, -0.0016487500000000 ] - [ 0.0002386900000000, -0.0000347400000000, -0.0017773100000000 ] - [ 0.0000613900000000, -0.0000002400000000, -0.0016487500000000 ] - [ 0.0037132100000000, -0.0088830700000000, 0.0046216300000000 ] - [ 0.0050814300000000, -0.0106143400000000, 0.0053512700000000 ] - [ 0.0036935500000000, -0.0088768600000000, 0.0045310500000000 ] - [ 0.0036743200000000, -0.0087445300000000, 0.0044432200000000 ] - [ 0.0278059700000000, 0.0511702400000000, 0.0508677200000000 ] - [ -0.0037085200000000, -0.0089684000000000, -0.0045486800000000 ] - [ -0.0030068900000000, -0.0084305900000000, -0.0038770600000000 ] - [ -0.0037346000000000, -0.0089397000000000, -0.0045413500000000 ] - [ 0.0044648200000000, 0.0107631400000000, -0.0061142900000000 ] - [ 0.0037832700000000, 0.0089804200000000, -0.0045837400000000 ] - [ 0.0035307300000000, 0.0085886500000000, -0.0044344300000000 ] - [ 0.0037755400000000, 0.0089789300000000, -0.0045744200000000 ] - [ -0.0036909100000000, 0.0088751400000000, 0.0044550800000000 ] - [ -0.0037620900000000, 0.0089534200000000, 0.0045431700000000 ] - [ -0.0035987400000000, 0.0088414200000000, 0.0044902500000000 ] - [ -0.0038384000000000, 0.0090342500000000, 0.0045652200000000 ] - [ -0.0030068900000000, 0.0084305900000000, -0.0038770600000000 ] - [ -0.0037346000000000, 0.0089397000000000, -0.0045413500000000 ] - [ 0.0278059700000000, -0.0511702400000000, 0.0508677200000000 ] - [ -0.0037085200000000, 0.0089684000000000, -0.0045486800000000 ] - [ 0.0037132100000000, 0.0088830700000000, 0.0046216300000000 ] - [ 0.0050814300000000, 0.0106143400000000, 0.0053512700000000 ] - [ 0.0036935500000000, 0.0088768600000000, 0.0045310500000000 ] - [ 0.0036743200000000, 0.0087445300000000, 0.0044432200000000 ] - [ -0.0035987400000000, -0.0088414200000000, 0.0044902500000000 ] - [ -0.0038384000000000, -0.0090342500000000, 0.0045652200000000 ] - [ -0.0036909100000000, -0.0088751400000000, 0.0044550800000000 ] - [ -0.0037620900000000, -0.0089534200000000, 0.0045431700000000 ] - [ 0.0044648200000000, -0.0107631400000000, -0.0061142900000000 ] - [ 0.0037832700000000, -0.0089804200000000, -0.0045837400000000 ] - [ 0.0035307300000000, -0.0085886500000000, -0.0044344300000000 ] - [ 0.0037755400000000, -0.0089789300000000, -0.0045744200000000 ] - [ 0.0027828900000000, -0.0001470700000000, -0.0043281100000000 ] - [ 0.0029096100000000, -0.0000046400000000, -0.0023713200000000 ] - [ 0.0027828900000000, 0.0001470700000000, -0.0043281100000000 ] - [ 0.0029096100000000, 0.0000046400000000, -0.0023713200000000 ] - [ -0.0030263900000000, 0.0000000000000000, 0.0018855700000000 ] - [ -0.0028136700000000, 0.0000000000000000, 0.0016764300000000 ] - [ -0.0029635800000000, 0.0000000000000000, 0.0021192100000000 ] - [ -0.0029294000000000, 0.0000000000000000, 0.0021336800000000 ] - [ 0.0030002200000000, -0.0001077400000000, 0.0028295400000000 ] - [ 0.0022306400000000, -0.0003032700000000, 0.0042410300000000 ] - [ 0.0030002200000000, 0.0001077400000000, 0.0028295400000000 ] - [ 0.0022306400000000, 0.0003032700000000, 0.0042410300000000 ] - [ -0.0330326700000000, 0.0000000000000000, 0.1881747700000000 ] - [ -0.0029110800000000, 0.0000000000000000, -0.0021921300000000 ] - [ -0.0033927700000000, 0.0000000000000000, -0.0005347100000000 ] - [ -0.0029149200000000, 0.0000000000000000, -0.0022534800000000 ] - [ -0.0049049700000000, 0.0000000000000000, -0.0032539200000000 ] - [ -0.0029386500000000, 0.0000000000000000, -0.0048558600000000 ] - [ -0.0042764900000000, 0.0000000000000000, -0.0035335300000000 ] - [ -0.0038836100000000, 0.0000000000000000, -0.0035865500000000 ] - [ 0.0032591300000000, -0.0038554600000000, 0.0019878000000000 ] - [ 0.0041382000000000, 0.0000065000000000, 0.0034875500000000 ] - [ 0.0032591300000000, 0.0038554600000000, 0.0019878000000000 ] - [ 0.0041382000000000, -0.0000065000000000, 0.0034875500000000 ] - [ -0.0055781900000000, 0.0000000000000000, 0.0088034700000000 ] - [ -0.0041117500000000, 0.0000000000000000, 0.0035327500000000 ] - [ -0.0041363700000000, 0.0000000000000000, 0.0038253700000000 ] - [ -0.0041460000000000, 0.0000000000000000, 0.0035124000000000 ] - [ 0.0043145000000000, -0.0000680800000000, -0.0034204800000000 ] - [ 0.0040531800000000, -0.0000096600000000, -0.0034022400000000 ] - [ 0.0043145000000000, 0.0000680800000000, -0.0034204800000000 ] - [ 0.0040531800000000, 0.0000096600000000, -0.0034022400000000 ] - [ -0.0056155900000000, 0.0000000000000000, 0.0050214700000000 ] - [ -0.0039396800000000, 0.0000000000000000, 0.0017618800000000 ] - [ -0.0039524900000000, 0.0000000000000000, 0.0016430500000000 ] - [ -0.0039624200000000, 0.0000000000000000, 0.0017651800000000 ] - [ 0.0039366600000000, 0.0000100000000000, -0.0017315600000000 ] - [ 0.0044339600000000, 0.0005579600000000, -0.0008632300000000 ] - [ 0.0039366600000000, -0.0000100000000000, -0.0017315600000000 ] - [ 0.0044339600000000, -0.0005579600000000, -0.0008632300000000 ] - [ 0.0017303500000000, 0.0000000000000000, 0.0000033800000000 ] - [ -0.0040832900000000, 0.0000000000000000, -0.0017395000000000 ] - [ -0.0040601900000000, 0.0000000000000000, -0.0019405700000000 ] - [ -0.0040173000000000, 0.0000000000000000, -0.0017137900000000 ] - [ 0.0025694400000000, 0.0013193900000000, 0.0019362300000000 ] - [ 0.0039726800000000, 0.0000337000000000, 0.0017133400000000 ] - [ 0.0025694400000000, -0.0013193900000000, 0.0019362300000000 ] - [ 0.0039726800000000, -0.0000337000000000, 0.0017133400000000 ] - [ 0.0062995300000000, 0.0000000000000000, -0.3279894200000000 ] - [ 0.0072112100000000, 0.0000000000000000, 0.0110708400000000 ] - [ 0.0056258400000000, 0.0000000000000000, 0.0084039600000000 ] - [ 0.0071489200000000, 0.0000000000000000, 0.0111191800000000 ] - [ -0.0066808500000000, 0.0002585900000000, -0.0116004500000000 ] - [ -0.0076341300000000, -0.0016638200000000, -0.0134356900000000 ] - [ -0.0066808500000000, -0.0002585900000000, -0.0116004500000000 ] - [ -0.0076341300000000, 0.0016638200000000, -0.0134356900000000 ] - [ 0.0070275000000000, 0.0000000000000000, -0.0106879500000000 ] - [ 0.0078825000000000, 0.0000000000000000, -0.0106860900000000 ] - [ 0.0071364600000000, 0.0000000000000000, -0.0110415500000000 ] - [ 0.0072826800000000, 0.0000000000000000, -0.0110408100000000 ] - [ -0.0079460000000000, -0.0018636600000000, 0.0129091600000000 ] - [ -0.0071934000000000, -0.0000121600000000, 0.0112353800000000 ] - [ -0.0079460000000000, 0.0018636600000000, 0.0129091600000000 ] - [ -0.0071934000000000, 0.0000121600000000, 0.0112353800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0317407000000000, 0.0000000000000000, -0.0336504600000000 ] - [ 0.0000411900000000, 0.0000000000000000, -0.0016825100000000 ] - [ -0.0007596600000000, 0.0000000000000000, -0.0014792300000000 ] - [ -0.0000725600000000, 0.0000000000000000, -0.0016616700000000 ] - [ 0.0008827700000000, -0.0001330300000000, 0.0012733000000000 ] - [ -0.0001854100000000, -0.0001135500000000, 0.0015479800000000 ] - [ 0.0008827700000000, 0.0001330300000000, 0.0012733000000000 ] - [ -0.0001854100000000, 0.0001135500000000, 0.0015479800000000 ] - [ -0.0000617700000000, 0.0000000000000000, 0.0016836300000000 ] - [ 0.0002475300000000, 0.0000000000000000, 0.0016832100000000 ] - [ -0.0001098600000000, 0.0000000000000000, 0.0016398300000000 ] - [ 0.0000576500000000, 0.0000000000000000, 0.0017384200000000 ] - [ -0.0001269200000000, -0.0000359900000000, -0.0015057600000000 ] - [ 0.0000620300000000, -0.0000004300000000, -0.0016339100000000 ] - [ -0.0001269200000000, 0.0000359900000000, -0.0015057600000000 ] - [ 0.0000620300000000, 0.0000004300000000, -0.0016339100000000 ] - [ 0.0038021000000000, -0.0090438200000000, 0.0044910400000000 ] - [ 0.0024108600000000, -0.0072924600000000, 0.0037587800000000 ] - [ 0.0038211100000000, -0.0090479900000000, 0.0045829200000000 ] - [ 0.0038393900000000, -0.0091807600000000, 0.0046707400000000 ] - [ -0.0346041700000000, -0.0679147600000000, -0.0601959900000000 ] - [ -0.0038078700000000, -0.0089570600000000, -0.0045669600000000 ] - [ -0.0045118500000000, -0.0094991400000000, -0.0052389900000000 ] - [ -0.0037801100000000, -0.0089853700000000, -0.0045741900000000 ] - [ 0.0030487300000000, 0.0071320500000000, -0.0029741600000000 ] - [ 0.0037305500000000, 0.0089438100000000, -0.0045316200000000 ] - [ 0.0039881900000000, 0.0093454100000000, -0.0046870900000000 ] - [ 0.0037386400000000, 0.0089459400000000, -0.0045411900000000 ] - [ -0.0038230200000000, 0.0090493700000000, 0.0046604800000000 ] - [ -0.0037533700000000, 0.0089720300000000, 0.0045722500000000 ] - [ -0.0039124000000000, 0.0090838900000000, 0.0046262800000000 ] - [ -0.0036789300000000, 0.0088948600000000, 0.0045526400000000 ] - [ -0.0045118500000000, 0.0094991400000000, -0.0052389900000000 ] - [ -0.0037801100000000, 0.0089853700000000, -0.0045741900000000 ] - [ -0.0346041700000000, 0.0679147600000000, -0.0601959900000000 ] - [ -0.0038078700000000, 0.0089570600000000, -0.0045669600000000 ] - [ 0.0038021000000000, 0.0090438200000000, 0.0044910400000000 ] - [ 0.0024108600000000, 0.0072924600000000, 0.0037587800000000 ] - [ 0.0038211100000000, 0.0090479900000000, 0.0045829200000000 ] - [ 0.0038393900000000, 0.0091807600000000, 0.0046707400000000 ] - [ -0.0039124000000000, -0.0090838900000000, 0.0046262800000000 ] - [ -0.0036789300000000, -0.0088948600000000, 0.0045526400000000 ] - [ -0.0038230200000000, -0.0090493700000000, 0.0046604800000000 ] - [ -0.0037533700000000, -0.0089720300000000, 0.0045722500000000 ] - [ 0.0030487300000000, -0.0071320500000000, -0.0029741600000000 ] - [ 0.0037305500000000, -0.0089438100000000, -0.0045316200000000 ] - [ 0.0039881900000000, -0.0093454100000000, -0.0046870900000000 ] - [ 0.0037386400000000, -0.0089459400000000, -0.0045411900000000 ] - [ 0.0030560200000000, 0.0001401400000000, -0.0002978700000000 ] - [ 0.0029257500000000, 0.0000045900000000, -0.0022485200000000 ] - [ 0.0030560200000000, -0.0001401400000000, -0.0002978700000000 ] - [ 0.0029257500000000, -0.0000045900000000, -0.0022485200000000 ] - [ -0.0028080600000000, 0.0000000000000000, 0.0027353400000000 ] - [ -0.0030239700000000, 0.0000000000000000, 0.0029426900000000 ] - [ -0.0028706600000000, 0.0000000000000000, 0.0025017700000000 ] - [ -0.0029068800000000, 0.0000000000000000, 0.0024836300000000 ] - [ 0.0028339500000000, 0.0001116600000000, 0.0017816000000000 ] - [ 0.0036085700000000, 0.0003037600000000, 0.0003607400000000 ] - [ 0.0028339500000000, -0.0001116600000000, 0.0017816000000000 ] - [ 0.0036085700000000, -0.0003037600000000, 0.0003607400000000 ] - [ 0.0290657800000000, 0.0000000000000000, -0.2020843300000000 ] - [ -0.0029246800000000, 0.0000000000000000, -0.0024278800000000 ] - [ -0.0024359200000000, 0.0000000000000000, -0.0041062100000000 ] - [ -0.0029207100000000, 0.0000000000000000, -0.0023662000000000 ] - [ -0.0033722200000000, 0.0000000000000000, -0.0037614100000000 ] - [ -0.0053591200000000, 0.0000000000000000, -0.0021528600000000 ] - [ -0.0040160300000000, 0.0000000000000000, -0.0034783400000000 ] - [ -0.0044134000000000, 0.0000000000000000, -0.0034251800000000 ] - [ 0.0050435200000000, 0.0039033100000000, 0.0050207600000000 ] - [ 0.0041562300000000, -0.0000067600000000, 0.0035232500000000 ] - [ 0.0050435200000000, -0.0039033100000000, 0.0050207600000000 ] - [ 0.0041562300000000, 0.0000067600000000, 0.0035232500000000 ] - [ -0.0027331700000000, 0.0000000000000000, -0.0017373500000000 ] - [ -0.0041815300000000, 0.0000000000000000, 0.0034768400000000 ] - [ -0.0041584900000000, 0.0000000000000000, 0.0031786500000000 ] - [ -0.0041475300000000, 0.0000000000000000, 0.0034975400000000 ] - [ 0.0039754200000000, 0.0000694900000000, -0.0035898900000000 ] - [ 0.0042431800000000, 0.0000104500000000, -0.0036080500000000 ] - [ 0.0039754200000000, -0.0000694900000000, -0.0035898900000000 ] - [ 0.0042431800000000, -0.0000104500000000, -0.0036080500000000 ] - [ -0.0022827600000000, 0.0000000000000000, -0.0015578500000000 ] - [ -0.0039808800000000, 0.0000000000000000, 0.0017267100000000 ] - [ -0.0039661900000000, 0.0000000000000000, 0.0018471700000000 ] - [ -0.0039578900000000, 0.0000000000000000, 0.0017221400000000 ] - [ 0.0039834100000000, -0.0000097200000000, -0.0017574500000000 ] - [ 0.0034928200000000, -0.0005531600000000, -0.0026363500000000 ] - [ 0.0039834100000000, 0.0000097200000000, -0.0017574500000000 ] - [ 0.0034928200000000, 0.0005531600000000, -0.0026363500000000 ] - [ -0.0097223900000000, 0.0000000000000000, -0.0035162900000000 ] - [ -0.0038358900000000, 0.0000000000000000, -0.0017469700000000 ] - [ -0.0038603700000000, 0.0000000000000000, -0.0015429500000000 ] - [ -0.0039026900000000, 0.0000000000000000, -0.0017733100000000 ] - [ 0.0053475400000000, -0.0013203300000000, 0.0015393500000000 ] - [ 0.0039480600000000, -0.0000338800000000, 0.0017721400000000 ] - [ 0.0053475400000000, 0.0013203300000000, 0.0015393500000000 ] - [ 0.0039480600000000, 0.0000338800000000, 0.0017721400000000 ] - [ 0.0048371000000000, 0.0000000000000000, 0.3606636800000000 ] - [ 0.0071530800000000, 0.0000000000000000, 0.0112927500000000 ] - [ 0.0087390800000000, 0.0000000000000000, 0.0139767000000000 ] - [ 0.0072137800000000, 0.0000000000000000, 0.0112433700000000 ] - [ -0.0076878700000000, -0.0002633400000000, -0.0107550400000000 ] - [ -0.0067213300000000, 0.0016790300000000, -0.0089091600000000 ] - [ -0.0076878700000000, 0.0002633400000000, -0.0107550400000000 ] - [ -0.0067213300000000, -0.0016790300000000, -0.0089091600000000 ] - [ 0.0073327700000000, 0.0000000000000000, -0.0116805800000000 ] - [ 0.0064933500000000, 0.0000000000000000, -0.0116788000000000 ] - [ 0.0072251800000000, 0.0000000000000000, -0.0113225200000000 ] - [ 0.0070796400000000, 0.0000000000000000, -0.0113220900000000 ] - [ -0.0063975800000000, 0.0018871100000000, 0.0094520100000000 ] - [ -0.0071688100000000, 0.0000126100000000, 0.0111264100000000 ] - [ -0.0063975800000000, -0.0018871100000000, 0.0094520100000000 ] - [ -0.0071688100000000, -0.0000126100000000, 0.0111264100000000 ]