# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62bda30d-fa47-40d8-bb99-0c91bb574483/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 K2Mg2Be3F12 / P2_13 (198) / materials id 13613](https://mdr.nims.go.jp/datasets/42d3b3ae-f519-40c0-9bfb-29723570e4b0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.919006740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.919006740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.919006740000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.626487560000000, 0.459635970000000, 0.271449610000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.873512440000000, 0.540364030000000, 0.771449610000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.373512440000000, 0.959635970000000, 0.228550390000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.126487560000000, 0.040364030000000, 0.728550390000000 ] mass: 9.012182 - symbol: Be # 5 coordinates: [ 0.959635970000000, 0.228550390000000, 0.373512440000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.728550390000000, 0.126487560000000, 0.040364030000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.228550390000000, 0.373512440000000, 0.959635970000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.540364030000000, 0.771449610000000, 0.873512440000000 ] mass: 9.012182 - symbol: Be # 9 coordinates: [ 0.771449610000000, 0.873512440000000, 0.540364030000000 ] mass: 9.012182 - symbol: Be # 10 coordinates: [ 0.040364030000000, 0.728550390000000, 0.126487560000000 ] mass: 9.012182 - symbol: Be # 11 coordinates: [ 0.459635970000000, 0.271449610000000, 0.626487560000000 ] mass: 9.012182 - symbol: Be # 12 coordinates: [ 0.271449610000000, 0.626487560000000, 0.459635970000000 ] mass: 9.012182 - symbol: F # 13 coordinates: [ 0.418713010000000, 0.653031310000000, 0.500589470000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.424109060000000, 0.811782280000000, 0.236663520000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.075890940000000, 0.188217720000000, 0.736663520000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.811782280000000, 0.236663520000000, 0.424109060000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.978424850000000, 0.446990800000000, 0.700589550000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.521575150000000, 0.553009200000000, 0.200589550000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.200589550000000, 0.521575150000000, 0.553009200000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.553009200000000, 0.200589550000000, 0.521575150000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.946990800000000, 0.799410450000000, 0.021575150000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.700589550000000, 0.978424850000000, 0.446990800000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.446990800000000, 0.700589550000000, 0.978424850000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.299410450000000, 0.478424850000000, 0.053009200000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.799410450000000, 0.021575150000000, 0.946990800000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.053009200000000, 0.299410450000000, 0.478424850000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.021575150000000, 0.946990800000000, 0.799410450000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.478424850000000, 0.053009200000000, 0.299410450000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.653031310000000, 0.500589470000000, 0.418713010000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.924109060000000, 0.688217720000000, 0.763336480000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.500589470000000, 0.418713010000000, 0.653031310000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.999410530000000, 0.581286990000000, 0.153031310000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.918713010000000, 0.846968690000000, 0.499410530000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.499410530000000, 0.918713010000000, 0.846968690000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.081286990000000, 0.346968690000000, 0.000589470000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.581286990000000, 0.153031310000000, 0.999410530000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.000589470000000, 0.081286990000000, 0.346968690000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.153031310000000, 0.999410530000000, 0.581286990000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.346968690000000, 0.000589470000000, 0.081286990000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.846968690000000, 0.499410530000000, 0.918713010000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.758547460000000, 0.480982670000000, 0.190349100000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.190349100000000, 0.758547460000000, 0.480982670000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.480982670000000, 0.190349100000000, 0.758547460000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.019017330000000, 0.809650900000000, 0.258547460000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.690349100000000, 0.741452540000000, 0.519017330000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.519017330000000, 0.690349100000000, 0.741452540000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.309650900000000, 0.241452540000000, 0.980982670000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.809650900000000, 0.258547460000000, 0.019017330000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.980982670000000, 0.309650900000000, 0.241452540000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.258547460000000, 0.019017330000000, 0.809650900000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.241452540000000, 0.980982670000000, 0.309650900000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.741452540000000, 0.519017330000000, 0.690349100000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.575890940000000, 0.311782280000000, 0.263336480000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.263336480000000, 0.575890940000000, 0.311782280000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.311782280000000, 0.263336480000000, 0.575890940000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.188217720000000, 0.736663520000000, 0.075890940000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.763336480000000, 0.924109060000000, 0.688217720000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.736663520000000, 0.075890940000000, 0.188217720000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.236663520000000, 0.424109060000000, 0.811782280000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.688217720000000, 0.763336480000000, 0.924109060000000 ] mass: 18.998403 - symbol: Mg # 61 coordinates: [ 0.147204100000000, 0.352795900000000, 0.647204100000000 ] mass: 24.305000 - symbol: Mg # 62 coordinates: [ 0.352795900000000, 0.647204100000000, 0.147204100000000 ] mass: 24.305000 - symbol: Mg # 63 coordinates: [ 0.647204100000000, 0.147204100000000, 0.352795900000000 ] mass: 24.305000 - symbol: Mg # 64 coordinates: [ 0.852795900000000, 0.852795900000000, 0.852795900000000 ] mass: 24.305000 - symbol: Mg # 65 coordinates: [ 0.415052470000000, 0.084947530000000, 0.915052470000000 ] mass: 24.305000 - symbol: Mg # 66 coordinates: [ 0.084947530000000, 0.915052470000000, 0.415052470000000 ] mass: 24.305000 - symbol: Mg # 67 coordinates: [ 0.915052470000000, 0.415052470000000, 0.084947530000000 ] mass: 24.305000 - symbol: Mg # 68 coordinates: [ 0.584947530000000, 0.584947530000000, 0.584947530000000 ] mass: 24.305000 - symbol: K # 69 coordinates: [ 0.702744250000000, 0.797255750000000, 0.202744250000000 ] mass: 39.098300 - symbol: K # 70 coordinates: [ 0.797255750000000, 0.202744250000000, 0.702744250000000 ] mass: 39.098300 - symbol: K # 71 coordinates: [ 0.202744250000000, 0.702744250000000, 0.797255750000000 ] mass: 39.098300 - symbol: K # 72 coordinates: [ 0.297255750000000, 0.297255750000000, 0.297255750000000 ] mass: 39.098300 - symbol: K # 73 coordinates: [ 0.935563260000000, 0.564436740000000, 0.435563260000000 ] mass: 39.098300 - symbol: K # 74 coordinates: [ 0.564436740000000, 0.435563260000000, 0.935563260000000 ] mass: 39.098300 - symbol: K # 75 coordinates: [ 0.435563260000000, 0.935563260000000, 0.564436740000000 ] mass: 39.098300 - symbol: K # 76 coordinates: [ 0.064436740000000, 0.064436740000000, 0.064436740000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.100816546072838, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100816546072838, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100816546072838 ] # c*unit_cell: lattice: - [ 9.919006740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.919006740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.919006740000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.626487560000000, 0.459635970000000, 0.271449610000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.873512440000000, 0.540364030000000, 0.771449610000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.373512440000000, 0.959635970000000, 0.228550390000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.126487560000000, 0.040364030000000, 0.728550390000000 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.959635970000000, 0.228550390000000, 0.373512440000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.728550390000000, 0.126487560000000, 0.040364030000000 ] mass: 9.012182 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.228550390000000, 0.373512440000000, 0.959635970000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.540364030000000, 0.771449610000000, 0.873512440000000 ] mass: 9.012182 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.771449610000000, 0.873512440000000, 0.540364030000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.040364030000000, 0.728550390000000, 0.126487560000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.459635970000000, 0.271449610000000, 0.626487560000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.271449610000000, 0.626487560000000, 0.459635970000000 ] mass: 9.012182 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.418713010000000, 0.653031310000000, 0.500589470000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.424109060000000, 0.811782280000000, 0.236663520000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.075890940000000, 0.188217720000000, 0.736663520000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.811782280000000, 0.236663520000000, 0.424109060000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.978424850000000, 0.446990800000000, 0.700589550000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.521575150000000, 0.553009200000000, 0.200589550000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.200589550000000, 0.521575150000000, 0.553009200000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.553009200000000, 0.200589550000000, 0.521575150000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.946990800000000, 0.799410450000000, 0.021575150000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.700589550000000, 0.978424850000000, 0.446990800000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.446990800000000, 0.700589550000000, 0.978424850000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.299410450000000, 0.478424850000000, 0.053009200000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.799410450000000, 0.021575150000000, 0.946990800000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.053009200000000, 0.299410450000000, 0.478424850000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.021575150000000, 0.946990800000000, 0.799410450000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.478424850000000, 0.053009200000000, 0.299410450000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.653031310000000, 0.500589470000000, 0.418713010000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.924109060000000, 0.688217720000000, 0.763336480000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.500589470000000, 0.418713010000000, 0.653031310000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.999410530000000, 0.581286990000000, 0.153031310000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.918713010000000, 0.846968690000000, 0.499410530000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.499410530000000, 0.918713010000000, 0.846968690000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.081286990000000, 0.346968690000000, 0.000589470000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.581286990000000, 0.153031310000000, 0.999410530000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.000589470000000, 0.081286990000000, 0.346968690000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.153031310000000, 0.999410530000000, 0.581286990000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.346968690000000, 0.000589470000000, 0.081286990000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.846968690000000, 0.499410530000000, 0.918713010000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.758547460000000, 0.480982670000000, 0.190349100000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.190349100000000, 0.758547460000000, 0.480982670000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.480982670000000, 0.190349100000000, 0.758547460000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.019017330000000, 0.809650900000000, 0.258547460000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.690349100000000, 0.741452540000000, 0.519017330000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.519017330000000, 0.690349100000000, 0.741452540000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.309650900000000, 0.241452540000000, 0.980982670000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.809650900000000, 0.258547460000000, 0.019017330000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.980982670000000, 0.309650900000000, 0.241452540000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.258547460000000, 0.019017330000000, 0.809650900000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.241452540000000, 0.980982670000000, 0.309650900000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.741452540000000, 0.519017330000000, 0.690349100000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.575890940000000, 0.311782280000000, 0.263336480000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.263336480000000, 0.575890940000000, 0.311782280000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.311782280000000, 0.263336480000000, 0.575890940000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.188217720000000, 0.736663520000000, 0.075890940000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.763336480000000, 0.924109060000000, 0.688217720000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.736663520000000, 0.075890940000000, 0.188217720000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.236663520000000, 0.424109060000000, 0.811782280000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.688217720000000, 0.763336480000000, 0.924109060000000 ] mass: 18.998403 reduced_to: 60 - symbol: Mg # 61 coordinates: [ 0.147204100000000, 0.352795900000000, 0.647204100000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.352795900000000, 0.647204100000000, 0.147204100000000 ] mass: 24.305000 reduced_to: 62 - symbol: Mg # 63 coordinates: [ 0.647204100000000, 0.147204100000000, 0.352795900000000 ] mass: 24.305000 reduced_to: 63 - symbol: Mg # 64 coordinates: [ 0.852795900000000, 0.852795900000000, 0.852795900000000 ] mass: 24.305000 reduced_to: 64 - symbol: Mg # 65 coordinates: [ 0.415052470000000, 0.084947530000000, 0.915052470000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.084947530000000, 0.915052470000000, 0.415052470000000 ] mass: 24.305000 reduced_to: 66 - symbol: Mg # 67 coordinates: [ 0.915052470000000, 0.415052470000000, 0.084947530000000 ] mass: 24.305000 reduced_to: 67 - symbol: Mg # 68 coordinates: [ 0.584947530000000, 0.584947530000000, 0.584947530000000 ] mass: 24.305000 reduced_to: 68 - symbol: K # 69 coordinates: [ 0.702744250000000, 0.797255750000000, 0.202744250000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.797255750000000, 0.202744250000000, 0.702744250000000 ] mass: 39.098300 reduced_to: 70 - symbol: K # 71 coordinates: [ 0.202744250000000, 0.702744250000000, 0.797255750000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 72 coordinates: [ 0.297255750000000, 0.297255750000000, 0.297255750000000 ] mass: 39.098300 reduced_to: 72 - symbol: K # 73 coordinates: [ 0.935563260000000, 0.564436740000000, 0.435563260000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.564436740000000, 0.435563260000000, 0.935563260000000 ] mass: 39.098300 reduced_to: 74 - symbol: K # 75 coordinates: [ 0.435563260000000, 0.935563260000000, 0.564436740000000 ] mass: 39.098300 reduced_to: 75 - symbol: K # 76 coordinates: [ 0.064436740000000, 0.064436740000000, 0.064436740000000 ] mass: 39.098300 reduced_to: 76supercell: lattice: - [ 9.919006740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.919006740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.919006740000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.626487560000000, 0.459635970000000, 0.271449610000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.873512440000000, 0.540364030000000, 0.771449610000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.373512440000000, 0.959635970000000, 0.228550390000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.126487560000000, 0.040364030000000, 0.728550390000000 ] mass: 9.012182 reduced_to: 4 - symbol: Be # 5 coordinates: [ 0.959635970000000, 0.228550390000000, 0.373512440000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.728550390000000, 0.126487560000000, 0.040364030000000 ] mass: 9.012182 reduced_to: 6 - symbol: Be # 7 coordinates: [ 0.228550390000000, 0.373512440000000, 0.959635970000000 ] mass: 9.012182 reduced_to: 7 - symbol: Be # 8 coordinates: [ 0.540364030000000, 0.771449610000000, 0.873512440000000 ] mass: 9.012182 reduced_to: 8 - symbol: Be # 9 coordinates: [ 0.771449610000000, 0.873512440000000, 0.540364030000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.040364030000000, 0.728550390000000, 0.126487560000000 ] mass: 9.012182 reduced_to: 10 - symbol: Be # 11 coordinates: [ 0.459635970000000, 0.271449610000000, 0.626487560000000 ] mass: 9.012182 reduced_to: 11 - symbol: Be # 12 coordinates: [ 0.271449610000000, 0.626487560000000, 0.459635970000000 ] mass: 9.012182 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.418713010000000, 0.653031310000000, 0.500589470000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.424109060000000, 0.811782280000000, 0.236663520000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.075890940000000, 0.188217720000000, 0.736663520000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.811782280000000, 0.236663520000000, 0.424109060000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.978424850000000, 0.446990800000000, 0.700589550000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.521575150000000, 0.553009200000000, 0.200589550000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.200589550000000, 0.521575150000000, 0.553009200000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.553009200000000, 0.200589550000000, 0.521575150000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.946990800000000, 0.799410450000000, 0.021575150000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.700589550000000, 0.978424850000000, 0.446990800000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.446990800000000, 0.700589550000000, 0.978424850000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.299410450000000, 0.478424850000000, 0.053009200000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.799410450000000, 0.021575150000000, 0.946990800000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.053009200000000, 0.299410450000000, 0.478424850000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.021575150000000, 0.946990800000000, 0.799410450000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.478424850000000, 0.053009200000000, 0.299410450000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.653031310000000, 0.500589470000000, 0.418713010000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.924109060000000, 0.688217720000000, 0.763336480000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.500589470000000, 0.418713010000000, 0.653031310000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.999410530000000, 0.581286990000000, 0.153031310000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.918713010000000, 0.846968690000000, 0.499410530000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.499410530000000, 0.918713010000000, 0.846968690000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.081286990000000, 0.346968690000000, 0.000589470000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.581286990000000, 0.153031310000000, 0.999410530000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.000589470000000, 0.081286990000000, 0.346968690000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.153031310000000, 0.999410530000000, 0.581286990000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.346968690000000, 0.000589470000000, 0.081286990000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.846968690000000, 0.499410530000000, 0.918713010000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.758547460000000, 0.480982670000000, 0.190349100000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.190349100000000, 0.758547460000000, 0.480982670000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.480982670000000, 0.190349100000000, 0.758547460000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.019017330000000, 0.809650900000000, 0.258547460000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.690349100000000, 0.741452540000000, 0.519017330000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.519017330000000, 0.690349100000000, 0.741452540000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.309650900000000, 0.241452540000000, 0.980982670000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.809650900000000, 0.258547460000000, 0.019017330000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.980982670000000, 0.309650900000000, 0.241452540000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.258547460000000, 0.019017330000000, 0.809650900000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.241452540000000, 0.980982670000000, 0.309650900000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.741452540000000, 0.519017330000000, 0.690349100000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.575890940000000, 0.311782280000000, 0.263336480000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.263336480000000, 0.575890940000000, 0.311782280000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.311782280000000, 0.263336480000000, 0.575890940000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.188217720000000, 0.736663520000000, 0.075890940000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.763336480000000, 0.924109060000000, 0.688217720000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.736663520000000, 0.075890940000000, 0.188217720000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.236663520000000, 0.424109060000000, 0.811782280000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.688217720000000, 0.763336480000000, 0.924109060000000 ] mass: 18.998403 reduced_to: 60 - symbol: Mg # 61 coordinates: [ 0.147204100000000, 0.352795900000000, 0.647204100000000 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.352795900000000, 0.647204100000000, 0.147204100000000 ] mass: 24.305000 reduced_to: 62 - symbol: Mg # 63 coordinates: [ 0.647204100000000, 0.147204100000000, 0.352795900000000 ] mass: 24.305000 reduced_to: 63 - symbol: Mg # 64 coordinates: [ 0.852795900000000, 0.852795900000000, 0.852795900000000 ] mass: 24.305000 reduced_to: 64 - symbol: Mg # 65 coordinates: [ 0.415052470000000, 0.084947530000000, 0.915052470000000 ] mass: 24.305000 reduced_to: 65 - symbol: Mg # 66 coordinates: [ 0.084947530000000, 0.915052470000000, 0.415052470000000 ] mass: 24.305000 reduced_to: 66 - symbol: Mg # 67 coordinates: [ 0.915052470000000, 0.415052470000000, 0.084947530000000 ] mass: 24.305000 reduced_to: 67 - symbol: Mg # 68 coordinates: [ 0.584947530000000, 0.584947530000000, 0.584947530000000 ] mass: 24.305000 reduced_to: 68 - symbol: K # 69 coordinates: [ 0.702744250000000, 0.797255750000000, 0.202744250000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.797255750000000, 0.202744250000000, 0.702744250000000 ] mass: 39.098300 reduced_to: 70 - symbol: K # 71 coordinates: [ 0.202744250000000, 0.702744250000000, 0.797255750000000 ] mass: 39.098300 reduced_to: 71 - symbol: K # 72 coordinates: [ 0.297255750000000, 0.297255750000000, 0.297255750000000 ] mass: 39.098300 reduced_to: 72 - symbol: K # 73 coordinates: [ 0.935563260000000, 0.564436740000000, 0.435563260000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.564436740000000, 0.435563260000000, 0.935563260000000 ] mass: 39.098300 reduced_to: 74 - symbol: K # 75 coordinates: [ 0.435563260000000, 0.935563260000000, 0.564436740000000 ] mass: 39.098300 reduced_to: 75 - symbol: K # 76 coordinates: [ 0.064436740000000, 0.064436740000000, 0.064436740000000 ] mass: 39.098300 reduced_to: 76displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1799040500000000, -0.0128324700000000, -0.0002641800000000 ] - [ 0.0004676800000000, 0.0007818000000000, -0.0018529200000000 ] - [ 0.0015159500000000, -0.0012199600000000, 0.0002244900000000 ] - [ 0.0009233700000000, -0.0001875200000000, -0.0000817800000000 ] - [ 0.0027187600000000, -0.0029670800000000, 0.0022930900000000 ] - [ -0.0033780800000000, -0.0022860000000000, 0.0004985500000000 ] - [ 0.0035921800000000, 0.0016190600000000, 0.0016179000000000 ] - [ -0.0025010400000000, -0.0008717200000000, 0.0016219400000000 ] - [ -0.0005305100000000, 0.0008657300000000, 0.0000781000000000 ] - [ 0.0035177100000000, 0.0030863600000000, -0.0008740800000000 ] - [ -0.0002060500000000, -0.0000361400000000, -0.0012859800000000 ] - [ 0.0028883300000000, -0.0012761900000000, -0.0031460100000000 ] - [ 0.0003967400000000, 0.0006376000000000, 0.0016774300000000 ] - [ -0.0008295200000000, 0.0033083500000000, 0.0002740900000000 ] - [ -0.0005779200000000, 0.0002516100000000, -0.0000554100000000 ] - [ 0.0005235800000000, 0.0026750200000000, -0.0011287400000000 ] - [ -0.0010067900000000, 0.0002803900000000, 0.0001733400000000 ] - [ 0.0483623800000000, -0.0253172000000000, 0.0183633500000000 ] - [ -0.0014887500000000, -0.0003091700000000, 0.0007920600000000 ] - [ 0.0007828600000000, -0.0004479400000000, 0.0015614000000000 ] - [ -0.0004016100000000, -0.0008545100000000, 0.0005567800000000 ] - [ 0.0008661800000000, -0.0004346400000000, 0.0003204200000000 ] - [ 0.0002686800000000, 0.0020391100000000, -0.0035245000000000 ] - [ -0.0035392700000000, -0.0014750300000000, -0.0028497400000000 ] - [ 0.0004295500000000, 0.0006662300000000, 0.0001537400000000 ] - [ -0.0017102600000000, 0.0001337900000000, -0.0010508500000000 ] - [ -0.0003729200000000, -0.0001209900000000, 0.0001914900000000 ] - [ -0.0002002200000000, -0.0009774600000000, 0.0002254300000000 ] - [ 0.0225376100000000, 0.0035167700000000, 0.0127744000000000 ] - [ -0.0003048100000000, -0.0006645000000000, 0.0002594800000000 ] - [ 0.0008220000000000, 0.0005670900000000, 0.0000317900000000 ] - [ -0.0046778100000000, -0.0032429800000000, 0.0009296800000000 ] - [ -0.0000162500000000, -0.0005189800000000, -0.0000669600000000 ] - [ 0.0005265100000000, 0.0003759600000000, -0.0003325200000000 ] - [ -0.0030519000000000, 0.0001078600000000, 0.0006447500000000 ] - [ 0.0015738400000000, -0.0001955600000000, -0.0003155000000000 ] - [ -0.0009783800000000, 0.0011596900000000, -0.0001974000000000 ] - [ -0.0005012300000000, 0.0002409500000000, -0.0000359400000000 ] - [ -0.0004708000000000, 0.0001089000000000, -0.0006637100000000 ] - [ -0.0006486700000000, -0.0004514900000000, 0.0042025200000000 ] - [ 0.0737230500000000, 0.0091764500000000, -0.0334274700000000 ] - [ -0.0011897600000000, 0.0007816700000000, 0.0003975400000000 ] - [ 0.0001912600000000, -0.0000156000000000, 0.0002551300000000 ] - [ -0.0010699000000000, -0.0009855700000000, -0.0001541200000000 ] - [ 0.0008097500000000, -0.0011338400000000, -0.0004812500000000 ] - [ 0.0008003900000000, -0.0000693300000000, -0.0006552600000000 ] - [ -0.0008790700000000, -0.0006040900000000, -0.0007025100000000 ] - [ 0.0008969300000000, 0.0041260100000000, 0.0020526200000000 ] - [ -0.0037058500000000, 0.0029345500000000, -0.0012507700000000 ] - [ -0.0004410500000000, -0.0000283000000000, -0.0002790500000000 ] - [ -0.0014714200000000, 0.0001021800000000, 0.0002916600000000 ] - [ 0.0006118400000000, -0.0001588400000000, -0.0000571900000000 ] - [ 0.0295221400000000, 0.0216137600000000, 0.0024094700000000 ] - [ -0.0038174800000000, 0.0011250900000000, 0.0018895100000000 ] - [ -0.0006324800000000, -0.0000740000000000, 0.0007107800000000 ] - [ -0.0026816400000000, 0.0000944500000000, -0.0000503100000000 ] - [ 0.0002933300000000, -0.0001238700000000, -0.0000374300000000 ] - [ 0.0016347800000000, -0.0001593700000000, -0.0006014300000000 ] - [ -0.0008806400000000, -0.0001860200000000, -0.0006667100000000 ] - [ 0.0016697000000000, -0.0000922300000000, 0.0000861500000000 ] - [ 0.0022605500000000, 0.0000679300000000, 0.0001330100000000 ] - [ 0.0112707900000000, -0.0070209400000000, 0.0046419800000000 ] - [ -0.0066957000000000, 0.0015789400000000, -0.0023242000000000 ] - [ -0.0004313300000000, 0.0005437700000000, -0.0003665700000000 ] - [ -0.0001575500000000, 0.0002728400000000, 0.0007297000000000 ] - [ 0.0019698600000000, -0.0001383500000000, 0.0002270900000000 ] - [ 0.0133413400000000, -0.0048917000000000, -0.0095078300000000 ] - [ -0.0043134200000000, 0.0007972100000000, 0.0001903900000000 ] - [ -0.0036732700000000, 0.0020391800000000, -0.0002308800000000 ] - [ -0.0005462200000000, -0.0004697000000000, 0.0001493700000000 ] - [ 0.0010500300000000, -0.0000508400000000, 0.0001412600000000 ] - [ 0.0056420000000000, 0.0029971200000000, -0.0009374100000000 ] - [ 0.0045388500000000, 0.0020869100000000, 0.0038598500000000 ] - [ -0.0039433600000000, 0.0005750500000000, 0.0023296300000000 ] - [ -0.0002258000000000, -0.0001042200000000, -0.0003912300000000 ] - [ 0.0011122700000000, -0.0003410600000000, -0.0001134600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1773064400000000, 0.0105281400000000, 0.0054190900000000 ] - [ -0.0003848400000000, -0.0008657800000000, 0.0019555500000000 ] - [ -0.0014079100000000, 0.0013094700000000, -0.0003313400000000 ] - [ -0.0010183800000000, 0.0000989800000000, -0.0000252600000000 ] - [ -0.0026264700000000, 0.0028335900000000, -0.0021820900000000 ] - [ 0.0032531500000000, 0.0021889200000000, -0.0005779300000000 ] - [ -0.0036982500000000, -0.0015299500000000, -0.0015411100000000 ] - [ 0.0024153500000000, 0.0009774100000000, -0.0015268700000000 ] - [ 0.0006274600000000, -0.0007793800000000, -0.0001677600000000 ] - [ -0.0036024200000000, -0.0031845100000000, 0.0007719900000000 ] - [ 0.0003107200000000, 0.0001468900000000, 0.0011871200000000 ] - [ -0.0027781200000000, 0.0011971900000000, 0.0032558000000000 ] - [ -0.0002601600000000, -0.0005947800000000, -0.0019691400000000 ] - [ 0.0008320100000000, -0.0033984800000000, -0.0003449800000000 ] - [ 0.0005685500000000, -0.0001550000000000, -0.0000191800000000 ] - [ -0.0006021400000000, -0.0027270600000000, 0.0011293000000000 ] - [ 0.0008299700000000, -0.0002183300000000, -0.0002156300000000 ] - [ -0.0498277000000000, 0.0271398200000000, -0.0198577900000000 ] - [ 0.0014539300000000, 0.0004983900000000, -0.0008661700000000 ] - [ -0.0008585800000000, 0.0004060900000000, -0.0013600400000000 ] - [ 0.0004691400000000, 0.0008868400000000, -0.0003677900000000 ] - [ -0.0009027300000000, 0.0002535100000000, -0.0002599000000000 ] - [ -0.0002082600000000, -0.0020734900000000, 0.0033305300000000 ] - [ 0.0035787400000000, 0.0012855800000000, 0.0027985700000000 ] - [ -0.0003898800000000, -0.0004773900000000, -0.0000888200000000 ] - [ 0.0016471900000000, -0.0000940300000000, 0.0008560500000000 ] - [ 0.0005570300000000, 0.0001801100000000, -0.0001492000000000 ] - [ 0.0000012700000000, 0.0009007500000000, -0.0001852300000000 ] - [ -0.0227261600000000, -0.0039091900000000, -0.0131114500000000 ] - [ 0.0003176700000000, 0.0007516300000000, -0.0001827000000000 ] - [ -0.0011167800000000, -0.0004181100000000, 0.0000205400000000 ] - [ 0.0049634900000000, 0.0030868000000000, -0.0008754800000000 ] - [ 0.0001830800000000, 0.0004693700000000, 0.0003436800000000 ] - [ -0.0002449400000000, -0.0002209200000000, 0.0002846600000000 ] - [ 0.0028926600000000, -0.0001539800000000, -0.0009209500000000 ] - [ -0.0017315700000000, 0.0002402100000000, 0.0005891500000000 ] - [ 0.0007005000000000, -0.0013086900000000, 0.0001492400000000 ] - [ 0.0005508800000000, 0.0000396300000000, -0.0001277900000000 ] - [ 0.0004171400000000, -0.0003893600000000, 0.0005058500000000 ] - [ 0.0006058700000000, 0.0007302900000000, -0.0040389400000000 ] - [ -0.0693443000000000, -0.0083940500000000, 0.0305259100000000 ] - [ 0.0012850500000000, -0.0005638300000000, -0.0003791100000000 ] - [ -0.0001747700000000, 0.0001084900000000, -0.0000318800000000 ] - [ 0.0010498800000000, 0.0008897200000000, 0.0003835800000000 ] - [ -0.0007103500000000, 0.0009246600000000, 0.0004651100000000 ] - [ -0.0008232600000000, 0.0001675400000000, 0.0004362000000000 ] - [ 0.0007829300000000, 0.0003821900000000, 0.0007270200000000 ] - [ -0.0009821500000000, -0.0038915400000000, -0.0020664800000000 ] - [ 0.0037126600000000, -0.0030101100000000, 0.0010246000000000 ] - [ 0.0006710100000000, 0.0000078000000000, 0.0001882100000000 ] - [ 0.0012412000000000, -0.0000812900000000, -0.0003844100000000 ] - [ -0.0008307100000000, 0.0001374400000000, 0.0001644200000000 ] - [ -0.0293310500000000, -0.0219058800000000, -0.0023777300000000 ] - [ 0.0039042900000000, -0.0011563900000000, -0.0019856600000000 ] - [ 0.0005419500000000, 0.0001538500000000, -0.0007242000000000 ] - [ 0.0027700400000000, -0.0001726500000000, 0.0000410600000000 ] - [ -0.0002201500000000, 0.0001403600000000, 0.0001402500000000 ] - [ -0.0016969400000000, 0.0001435500000000, 0.0006916200000000 ] - [ 0.0008055800000000, 0.0001961300000000, 0.0005787400000000 ] - [ -0.0015875700000000, 0.0001696500000000, -0.0000803600000000 ] - [ -0.0022282300000000, -0.0001019800000000, -0.0000934300000000 ] - [ -0.0113001500000000, 0.0071003300000000, -0.0046479300000000 ] - [ 0.0066868000000000, -0.0015014800000000, 0.0022723800000000 ] - [ 0.0003932900000000, -0.0005746200000000, 0.0003304200000000 ] - [ 0.0001367900000000, -0.0002442200000000, -0.0007634000000000 ] - [ -0.0019373600000000, 0.0001087800000000, -0.0002586500000000 ] - [ -0.0133230500000000, 0.0048641000000000, 0.0094693100000000 ] - [ 0.0043790400000000, -0.0007883000000000, -0.0001954800000000 ] - [ 0.0037349300000000, -0.0021235600000000, 0.0003146000000000 ] - [ 0.0004644300000000, 0.0005470900000000, -0.0000726800000000 ] - [ -0.0009715700000000, 0.0001301900000000, -0.0002172100000000 ] - [ -0.0057449900000000, -0.0031137400000000, 0.0008628600000000 ] - [ -0.0046167100000000, -0.0019722200000000, -0.0039205000000000 ] - [ 0.0040462300000000, -0.0006697900000000, -0.0024077700000000 ] - [ 0.0001382700000000, 0.0000116900000000, 0.0004837600000000 ] - [ -0.0010179800000000, 0.0004309300000000, 0.0002032600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0094894400000000, -0.1834170000000000, -0.0015484400000000 ] - [ 0.0008672200000000, -0.0005786200000000, 0.0001535600000000 ] - [ 0.0013064700000000, 0.0057884300000000, 0.0010228900000000 ] - [ 0.0000939900000000, 0.0005535700000000, -0.0001834300000000 ] - [ -0.0039011500000000, -0.0000893300000000, 0.0005801500000000 ] - [ -0.0026313200000000, 0.0026257700000000, 0.0039009000000000 ] - [ -0.0001786900000000, -0.0024062400000000, -0.0003157900000000 ] - [ 0.0003155200000000, 0.0022070900000000, -0.0015333600000000 ] - [ 0.0004569400000000, 0.0036036900000000, -0.0001278200000000 ] - [ -0.0001316600000000, 0.0006108500000000, -0.0001704700000000 ] - [ 0.0014557200000000, -0.0026905800000000, -0.0032421700000000 ] - [ -0.0022812700000000, -0.0003099300000000, 0.0014579400000000 ] - [ 0.0019411300000000, -0.0004484300000000, -0.0015695900000000 ] - [ 0.0013507700000000, -0.0048157700000000, -0.0004149200000000 ] - [ 0.0000541800000000, -0.0000236500000000, 0.0000933500000000 ] - [ 0.0048143600000000, -0.0009152600000000, 0.0025563100000000 ] - [ -0.0004299200000000, 0.0007205100000000, 0.0000957900000000 ] - [ -0.0268557900000000, 0.0431900000000000, -0.0175340100000000 ] - [ 0.0004059000000000, 0.0011685700000000, -0.0005708000000000 ] - [ -0.0013328700000000, -0.0007998700000000, 0.0051802300000000 ] - [ -0.0000962800000000, -0.0006084700000000, 0.0004590800000000 ] - [ 0.0006957400000000, -0.0031502800000000, 0.0010494100000000 ] - [ 0.0004291900000000, -0.0016888400000000, 0.0025406400000000 ] - [ 0.0021440900000000, 0.0026620400000000, 0.0016058800000000 ] - [ 0.0006974900000000, -0.0013716000000000, -0.0009198100000000 ] - [ 0.0006583600000000, 0.0008648200000000, 0.0005647900000000 ] - [ 0.0000044000000000, -0.0004774400000000, 0.0000745000000000 ] - [ -0.0027567500000000, -0.0055903400000000, -0.0003724400000000 ] - [ 0.0040169600000000, 0.0235936600000000, 0.0213094900000000 ] - [ -0.0001969700000000, -0.0000527200000000, 0.0000115900000000 ] - [ 0.0005864700000000, 0.0025165900000000, -0.0001262000000000 ] - [ -0.0001407500000000, 0.0001531000000000, 0.0002919300000000 ] - [ -0.0001852000000000, -0.0010122300000000, 0.0000757400000000 ] - [ 0.0002896400000000, -0.0016050300000000, 0.0000876200000000 ] - [ 0.0001426600000000, 0.0007835900000000, -0.0002642600000000 ] - [ -0.0002569700000000, -0.0014291800000000, -0.0022056200000000 ] - [ 0.0006725400000000, -0.0011941900000000, -0.0000902200000000 ] - [ -0.0000335200000000, -0.0003402800000000, -0.0000212400000000 ] - [ -0.0004276200000000, -0.0015385300000000, -0.0002867900000000 ] - [ -0.0003428900000000, 0.0007983900000000, 0.0003533900000000 ] - [ 0.0079266800000000, 0.0212006500000000, -0.0043150500000000 ] - [ 0.0005989700000000, -0.0007039200000000, -0.0002049300000000 ] - [ -0.0003655100000000, 0.0002249400000000, 0.0006894900000000 ] - [ -0.0002886400000000, -0.0008513700000000, -0.0000797500000000 ] - [ -0.0008300600000000, -0.0023968300000000, -0.0013978900000000 ] - [ 0.0000296500000000, -0.0001975300000000, -0.0001499400000000 ] - [ -0.0009478400000000, 0.0007470000000000, -0.0005935000000000 ] - [ 0.0016154200000000, 0.0011771000000000, -0.0012421600000000 ] - [ 0.0005382800000000, 0.0012750000000000, -0.0009572400000000 ] - [ -0.0000022700000000, -0.0004311200000000, -0.0000973400000000 ] - [ -0.0005495800000000, -0.0013696700000000, -0.0000759100000000 ] - [ -0.0007321200000000, 0.0004980000000000, -0.0010403100000000 ] - [ 0.0220795800000000, 0.0828242700000000, 0.0051088900000000 ] - [ 0.0023940000000000, 0.0007596300000000, -0.0014586500000000 ] - [ -0.0009176500000000, 0.0006313700000000, 0.0009358300000000 ] - [ 0.0008002400000000, -0.0005321700000000, 0.0002557800000000 ] - [ -0.0000190100000000, -0.0010308100000000, -0.0000509500000000 ] - [ 0.0018947200000000, -0.0041168100000000, -0.0018646800000000 ] - [ 0.0000159900000000, 0.0007041500000000, 0.0001732000000000 ] - [ -0.0004715600000000, -0.0008736800000000, 0.0009139400000000 ] - [ 0.0003160500000000, -0.0015437500000000, -0.0006434400000000 ] - [ -0.0094511800000000, 0.0042008900000000, -0.0032348200000000 ] - [ -0.0049139600000000, 0.0195552100000000, -0.0085186300000000 ] - [ 0.0003706400000000, 0.0017084200000000, -0.0002345500000000 ] - [ 0.0012539000000000, 0.0017839700000000, 0.0011969000000000 ] - [ 0.0000762900000000, 0.0020475600000000, -0.0001528800000000 ] - [ -0.0000661700000000, -0.0040286500000000, 0.0000667000000000 ] - [ -0.0012095400000000, -0.0000175700000000, 0.0062562500000000 ] - [ 0.0024801500000000, 0.0076586600000000, -0.0013199700000000 ] - [ -0.0004751100000000, -0.0001668000000000, -0.0006110700000000 ] - [ -0.0002887400000000, 0.0002213700000000, -0.0002267600000000 ] - [ 0.0050017900000000, -0.0017496300000000, -0.0003191000000000 ] - [ 0.0020645700000000, -0.0010028900000000, 0.0008545500000000 ] - [ 0.0004285100000000, -0.0040544900000000, 0.0002478500000000 ] - [ 0.0000743700000000, 0.0018432100000000, -0.0002185100000000 ] - [ -0.0001615100000000, 0.0007194500000000, 0.0003408500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0139168000000000, 0.1893887500000000, 0.0028824300000000 ] - [ -0.0007796500000000, 0.0004869500000000, -0.0000405200000000 ] - [ -0.0012219000000000, -0.0057028900000000, -0.0011351800000000 ] - [ -0.0001914400000000, -0.0006389800000000, 0.0000756300000000 ] - [ 0.0040165000000000, -0.0000064500000000, -0.0004967700000000 ] - [ 0.0025357100000000, -0.0027203100000000, -0.0040172100000000 ] - [ 0.0000679700000000, 0.0025102600000000, 0.0004041400000000 ] - [ -0.0004050200000000, -0.0021079300000000, 0.0016263500000000 ] - [ -0.0003393700000000, -0.0035157100000000, 0.0000484900000000 ] - [ 0.0000456500000000, -0.0007396100000000, 0.0000747500000000 ] - [ -0.0013761600000000, 0.0028240700000000, 0.0031588200000000 ] - [ 0.0023905100000000, 0.0002062700000000, -0.0013747100000000 ] - [ -0.0017879200000000, 0.0005090800000000, 0.0012858600000000 ] - [ -0.0013272100000000, 0.0047270100000000, 0.0003471500000000 ] - [ -0.0000661900000000, 0.0001158100000000, -0.0001675600000000 ] - [ -0.0049540900000000, 0.0008445000000000, -0.0025634700000000 ] - [ 0.0002512600000000, -0.0006614000000000, -0.0001371600000000 ] - [ 0.0254457200000000, -0.0423162300000000, 0.0164440100000000 ] - [ -0.0004411800000000, -0.0009807200000000, 0.0005058800000000 ] - [ 0.0012775400000000, 0.0007634700000000, -0.0050210100000000 ] - [ 0.0001554300000000, 0.0006511300000000, -0.0002738100000000 ] - [ -0.0007396900000000, 0.0029750300000000, -0.0009995500000000 ] - [ -0.0003617900000000, 0.0016606700000000, -0.0027336300000000 ] - [ -0.0021101000000000, -0.0028536300000000, -0.0016730800000000 ] - [ -0.0006639100000000, 0.0015610500000000, 0.0009906800000000 ] - [ -0.0007243600000000, -0.0008330700000000, -0.0007519700000000 ] - [ 0.0001764400000000, 0.0005374900000000, -0.0000317800000000 ] - [ 0.0025778800000000, 0.0055264500000000, 0.0004162500000000 ] - [ -0.0040161800000000, -0.0241741400000000, -0.0212374000000000 ] - [ 0.0002074300000000, 0.0001462500000000, 0.0000645100000000 ] - [ -0.0008772800000000, -0.0023789200000000, 0.0001797600000000 ] - [ 0.0004386700000000, -0.0002889500000000, -0.0002494700000000 ] - [ 0.0003395000000000, 0.0009672200000000, 0.0002016900000000 ] - [ -0.0000061000000000, 0.0017645900000000, -0.0001345300000000 ] - [ -0.0002982700000000, -0.0008362900000000, -0.0000179700000000 ] - [ 0.0001022500000000, 0.0014804500000000, 0.0024977500000000 ] - [ -0.0009563200000000, 0.0010365700000000, 0.0000441500000000 ] - [ 0.0000832900000000, 0.0006209800000000, -0.0001422400000000 ] - [ 0.0003808400000000, 0.0012585000000000, 0.0001328800000000 ] - [ 0.0003021100000000, -0.0005172100000000, -0.0002118800000000 ] - [ -0.0081762600000000, -0.0214077600000000, 0.0046771800000000 ] - [ -0.0005047300000000, 0.0009332200000000, 0.0002270300000000 ] - [ 0.0003880700000000, -0.0001353100000000, -0.0004703000000000 ] - [ 0.0002642200000000, 0.0007664000000000, 0.0003113300000000 ] - [ 0.0009209500000000, 0.0021807500000000, 0.0013614000000000 ] - [ -0.0000493700000000, 0.0002995800000000, -0.0000690400000000 ] - [ 0.0008601900000000, -0.0009802600000000, 0.0006170500000000 ] - [ -0.0017209000000000, -0.0009741900000000, 0.0012253600000000 ] - [ -0.0005131500000000, -0.0013861300000000, 0.0007394100000000 ] - [ 0.0002355400000000, 0.0004100900000000, 0.0000074300000000 ] - [ 0.0003287700000000, 0.0013912300000000, -0.0000194000000000 ] - [ 0.0005081600000000, -0.0005175100000000, 0.0011446100000000 ] - [ -0.0244560400000000, -0.0891272800000000, -0.0053863600000000 ] - [ -0.0023245100000000, -0.0007695200000000, 0.0013704500000000 ] - [ 0.0008385800000000, -0.0005586900000000, -0.0009473400000000 ] - [ -0.0007091300000000, 0.0004625400000000, -0.0002685700000000 ] - [ 0.0000883200000000, 0.0010483200000000, 0.0001486400000000 ] - [ -0.0019738700000000, 0.0041142300000000, 0.0019722800000000 ] - [ -0.0000899800000000, -0.0006959600000000, -0.0002654900000000 ] - [ 0.0005529400000000, 0.0009559100000000, -0.0009015000000000 ] - [ -0.0002862100000000, 0.0015201400000000, 0.0006775700000000 ] - [ 0.0094092300000000, -0.0041872700000000, 0.0032556900000000 ] - [ 0.0049362100000000, -0.0196834300000000, 0.0085406100000000 ] - [ -0.0003977100000000, -0.0017466100000000, 0.0001991800000000 ] - [ -0.0012901000000000, -0.0017542800000000, -0.0012372200000000 ] - [ -0.0000432800000000, -0.0020839400000000, 0.0001204000000000 ] - [ -0.0000000900000000, 0.0040356700000000, -0.0000104700000000 ] - [ 0.0012521500000000, 0.0000023900000000, -0.0062368000000000 ] - [ -0.0023789400000000, -0.0076803900000000, 0.0013736700000000 ] - [ 0.0004007500000000, 0.0002495100000000, 0.0006919500000000 ] - [ 0.0003651500000000, -0.0001465300000000, 0.0001506600000000 ] - [ -0.0050892300000000, 0.0016866300000000, 0.0002414200000000 ] - [ -0.0021735100000000, 0.0010821800000000, -0.0009556500000000 ] - [ -0.0003259700000000, 0.0039727700000000, -0.0003212300000000 ] - [ -0.0001707200000000, -0.0019412300000000, 0.0003157300000000 ] - [ 0.0002570400000000, -0.0006253600000000, -0.0002499500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0040924600000000, -0.0040708100000000, -0.1999318800000000 ] - [ 0.0019586500000000, -0.0001381500000000, 0.0051732400000000 ] - [ 0.0003301900000000, -0.0010352100000000, -0.0009921400000000 ] - [ -0.0000200200000000, -0.0001735300000000, 0.0007350800000000 ] - [ 0.0026280700000000, 0.0001209700000000, -0.0032757600000000 ] - [ 0.0001198300000000, 0.0028478500000000, -0.0000747600000000 ] - [ 0.0005525000000000, 0.0009722600000000, 0.0022058800000000 ] - [ -0.0001670300000000, -0.0005513300000000, 0.0036977900000000 ] - [ 0.0019725800000000, 0.0031884700000000, 0.0006288800000000 ] - [ -0.0004420500000000, -0.0019738200000000, -0.0006246900000000 ] - [ -0.0023008900000000, -0.0031039500000000, 0.0027862900000000 ] - [ -0.0030986800000000, -0.0001405100000000, -0.0027243800000000 ] - [ 0.0047618300000000, -0.0022418600000000, -0.0001171300000000 ] - [ -0.0005850200000000, 0.0021733400000000, 0.0011140700000000 ] - [ -0.0000553400000000, 0.0001722800000000, -0.0005448900000000 ] - [ -0.0025209900000000, 0.0022592500000000, 0.0013900600000000 ] - [ -0.0006652200000000, 0.0001130400000000, -0.0012572900000000 ] - [ 0.0195282600000000, -0.0171514800000000, 0.0320118100000000 ] - [ 0.0004784600000000, 0.0002233400000000, -0.0000408600000000 ] - [ 0.0008568000000000, 0.0021229700000000, -0.0000719000000000 ] - [ 0.0001803100000000, 0.0005596700000000, -0.0003358200000000 ] - [ 0.0000097600000000, -0.0006807800000000, 0.0008905800000000 ] - [ -0.0001552400000000, 0.0015535500000000, -0.0025298700000000 ] - [ -0.0020277900000000, -0.0009342500000000, -0.0014023400000000 ] - [ 0.0002426900000000, -0.0005896600000000, -0.0006766500000000 ] - [ -0.0005348200000000, 0.0002778400000000, 0.0004766100000000 ] - [ 0.0001222200000000, 0.0000907700000000, -0.0005106000000000 ] - [ 0.0001523100000000, 0.0001928800000000, 0.0009263200000000 ] - [ 0.0141648500000000, 0.0210025200000000, 0.0977806200000000 ] - [ -0.0003627000000000, -0.0001745000000000, -0.0012004200000000 ] - [ 0.0019164100000000, 0.0021315900000000, -0.0042938600000000 ] - [ 0.0026157200000000, 0.0018052700000000, 0.0002379100000000 ] - [ -0.0010093000000000, -0.0006828300000000, 0.0004073400000000 ] - [ 0.0000792700000000, 0.0002775900000000, -0.0009701100000000 ] - [ 0.0003874600000000, -0.0004224900000000, -0.0006841900000000 ] - [ -0.0005338800000000, -0.0011200300000000, -0.0003470300000000 ] - [ -0.0006650700000000, 0.0000836500000000, 0.0008170100000000 ] - [ 0.0000439200000000, 0.0000831000000000, -0.0003267800000000 ] - [ -0.0001427200000000, -0.0000482200000000, 0.0000669000000000 ] - [ 0.0007898400000000, 0.0008539600000000, -0.0041244000000000 ] - [ -0.0315929800000000, -0.0046947900000000, 0.0391419700000000 ] - [ 0.0006255400000000, -0.0003486800000000, 0.0005455500000000 ] - [ 0.0001595800000000, 0.0008415200000000, -0.0018425500000000 ] - [ -0.0000060000000000, 0.0005055800000000, 0.0012942000000000 ] - [ -0.0016240100000000, -0.0061037100000000, -0.0017502200000000 ] - [ 0.0004696600000000, -0.0010051300000000, -0.0031243800000000 ] - [ -0.0002572500000000, -0.0007934500000000, -0.0005759000000000 ] - [ 0.0006706300000000, -0.0025585300000000, -0.0014418500000000 ] - [ 0.0011621400000000, -0.0018576300000000, 0.0024000700000000 ] - [ 0.0000152800000000, -0.0000072000000000, -0.0005884000000000 ] - [ -0.0004213300000000, 0.0001650200000000, 0.0005560700000000 ] - [ -0.0026453300000000, -0.0001412200000000, -0.0053149700000000 ] - [ 0.0019784500000000, 0.0036439800000000, 0.0204251100000000 ] - [ -0.0009265800000000, 0.0000741000000000, 0.0030944100000000 ] - [ 0.0011208200000000, 0.0005104800000000, -0.0002662800000000 ] - [ -0.0002709000000000, 0.0005595900000000, -0.0000913600000000 ] - [ -0.0003353800000000, -0.0005255200000000, -0.0013134800000000 ] - [ -0.0001001200000000, -0.0003772900000000, 0.0012658100000000 ] - [ -0.0001159000000000, -0.0000244300000000, -0.0016815200000000 ] - [ 0.0001621900000000, 0.0007343400000000, -0.0014971600000000 ] - [ -0.0001970400000000, -0.0002740000000000, 0.0012973800000000 ] - [ 0.0065648100000000, -0.0040228700000000, 0.0003187200000000 ] - [ -0.0008605500000000, -0.0036965600000000, -0.0047066600000000 ] - [ -0.0002235400000000, -0.0001518300000000, 0.0021575900000000 ] - [ 0.0003447900000000, 0.0004293700000000, 0.0015801400000000 ] - [ 0.0004848700000000, 0.0002391400000000, -0.0011874900000000 ] - [ -0.0086194400000000, 0.0026807600000000, 0.0041804300000000 ] - [ -0.0054288000000000, 0.0087129800000000, 0.0175535900000000 ] - [ -0.0005911000000000, -0.0024448000000000, -0.0027361600000000 ] - [ 0.0005441200000000, -0.0007088400000000, 0.0020049400000000 ] - [ 0.0000844200000000, 0.0000256100000000, 0.0011237000000000 ] - [ -0.0004207900000000, 0.0001330600000000, -0.0023051100000000 ] - [ 0.0046803800000000, 0.0009621000000000, -0.0020280400000000 ] - [ 0.0018166700000000, 0.0009790900000000, 0.0090332500000000 ] - [ -0.0006134800000000, 0.0003522500000000, 0.0002044200000000 ] - [ -0.0001465400000000, 0.0003147600000000, -0.0000144600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0016569300000000, 0.0004114200000000, 0.1937795100000000 ] - [ -0.0018494300000000, 0.0000563800000000, -0.0050591400000000 ] - [ -0.0002256300000000, 0.0011222700000000, 0.0008883400000000 ] - [ -0.0000766500000000, 0.0000851900000000, -0.0008445400000000 ] - [ -0.0025386800000000, -0.0002276200000000, 0.0033554900000000 ] - [ -0.0002284300000000, -0.0029531000000000, 0.0000083700000000 ] - [ -0.0006649600000000, -0.0008757800000000, -0.0021093000000000 ] - [ 0.0000787800000000, 0.0006666200000000, -0.0035923100000000 ] - [ -0.0018561000000000, -0.0030812000000000, -0.0007220800000000 ] - [ 0.0003543200000000, 0.0018552400000000, 0.0005326400000000 ] - [ 0.0023704900000000, 0.0031864300000000, -0.0028805200000000 ] - [ 0.0031911900000000, 0.0000431600000000, 0.0027907300000000 ] - [ -0.0045800600000000, 0.0022741600000000, -0.0001593900000000 ] - [ 0.0005911800000000, -0.0022568100000000, -0.0011833100000000 ] - [ 0.0000435600000000, -0.0000736300000000, 0.0004708100000000 ] - [ 0.0024196000000000, -0.0023210100000000, -0.0013544600000000 ] - [ 0.0004778600000000, -0.0000491600000000, 0.0012173400000000 ] - [ -0.0200401600000000, 0.0177299800000000, -0.0321711000000000 ] - [ -0.0005112200000000, -0.0000354100000000, -0.0000202500000000 ] - [ -0.0009208900000000, -0.0021400400000000, 0.0002731100000000 ] - [ -0.0001202500000000, -0.0005208600000000, 0.0005137700000000 ] - [ -0.0000478200000000, 0.0004924800000000, -0.0008229900000000 ] - [ 0.0002244800000000, -0.0015930200000000, 0.0023267700000000 ] - [ 0.0020675400000000, 0.0007443000000000, 0.0013274200000000 ] - [ -0.0002043500000000, 0.0007768900000000, 0.0007346700000000 ] - [ 0.0004740200000000, -0.0002373900000000, -0.0006551100000000 ] - [ 0.0000586300000000, -0.0000332000000000, 0.0005510900000000 ] - [ -0.0003442300000000, -0.0002698100000000, -0.0008799900000000 ] - [ -0.0127919500000000, -0.0191446600000000, -0.0909190000000000 ] - [ 0.0003690500000000, 0.0002588100000000, 0.0012738400000000 ] - [ -0.0021872200000000, -0.0019678200000000, 0.0043242300000000 ] - [ -0.0023204600000000, -0.0019496300000000, -0.0001953000000000 ] - [ 0.0011623000000000, 0.0006326300000000, -0.0001249900000000 ] - [ 0.0002042300000000, -0.0001230900000000, 0.0009184400000000 ] - [ -0.0005477000000000, 0.0003736200000000, 0.0003984500000000 ] - [ 0.0003725500000000, 0.0011778200000000, 0.0006179100000000 ] - [ 0.0003866100000000, -0.0002428100000000, -0.0008597800000000 ] - [ 0.0000054500000000, 0.0001968100000000, 0.0001662800000000 ] - [ 0.0000913900000000, -0.0002306800000000, -0.0002329100000000 ] - [ -0.0008480700000000, -0.0005746700000000, 0.0042756800000000 ] - [ 0.0332701400000000, 0.0049525100000000, -0.0394982700000000 ] - [ -0.0005273300000000, 0.0005711600000000, -0.0005191300000000 ] - [ -0.0001362700000000, -0.0007384700000000, 0.0020604700000000 ] - [ -0.0000145100000000, -0.0005945800000000, -0.0010593000000000 ] - [ 0.0017088800000000, 0.0058548700000000, 0.0017243200000000 ] - [ -0.0004868500000000, 0.0010924600000000, 0.0028951800000000 ] - [ 0.0001698200000000, 0.0005650100000000, 0.0005913400000000 ] - [ -0.0007730200000000, 0.0027920200000000, 0.0014116800000000 ] - [ -0.0011341600000000, 0.0017580300000000, -0.0026223300000000 ] - [ 0.0002187600000000, -0.0000129700000000, 0.0004958400000000 ] - [ 0.0001903400000000, -0.0001461600000000, -0.0006459000000000 ] - [ 0.0024062700000000, 0.0001150700000000, 0.0054049100000000 ] - [ -0.0017582400000000, -0.0030726500000000, -0.0202129500000000 ] - [ 0.0009927800000000, -0.0000832500000000, -0.0031714000000000 ] - [ -0.0011953800000000, -0.0004287300000000, 0.0002629600000000 ] - [ 0.0003641600000000, -0.0006314600000000, 0.0000754500000000 ] - [ 0.0004055800000000, 0.0005381100000000, 0.0014126900000000 ] - [ 0.0000360500000000, 0.0003563500000000, -0.0011806400000000 ] - [ 0.0000451700000000, 0.0000353800000000, 0.0015829100000000 ] - [ -0.0000804300000000, -0.0006636600000000, 0.0015000300000000 ] - [ 0.0002261200000000, 0.0002398800000000, -0.0012692900000000 ] - [ -0.0065776900000000, 0.0040484000000000, -0.0002666000000000 ] - [ 0.0008733500000000, 0.0037622300000000, 0.0046140700000000 ] - [ 0.0001959300000000, 0.0001242400000000, -0.0021843500000000 ] - [ -0.0003787000000000, -0.0004049100000000, -0.0016062400000000 ] - [ -0.0004528000000000, -0.0002672400000000, 0.0011473600000000 ] - [ 0.0086058300000000, -0.0027000200000000, -0.0041152100000000 ] - [ 0.0054596600000000, -0.0086145000000000, -0.0174102600000000 ] - [ 0.0006627600000000, 0.0023520300000000, 0.0028212600000000 ] - [ -0.0006163700000000, 0.0007799300000000, -0.0019264900000000 ] - [ -0.0000087900000000, 0.0000542700000000, -0.0011975200000000 ] - [ 0.0003645700000000, -0.0002054000000000, 0.0022178800000000 ] - [ -0.0047616500000000, -0.0008651800000000, 0.0019188700000000 ] - [ -0.0017483400000000, -0.0010795300000000, -0.0092049900000000 ] - [ 0.0005186500000000, -0.0004436700000000, -0.0001156400000000 ] - [ 0.0002398500000000, -0.0002223600000000, 0.0001108600000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002921000000000, 0.0019055800000000, 0.0047346600000000 ] - [ -0.0029244700000000, 0.0001763200000000, -0.0004126100000000 ] - [ 0.0016983800000000, 0.0002333400000000, -0.0005121400000000 ] - [ -0.0001539800000000, 0.0002185300000000, 0.0010319300000000 ] - [ -0.0016435700000000, -0.0002569700000000, -0.0002501100000000 ] - [ -0.0002981800000000, -0.0000946000000000, 0.0000163900000000 ] - [ 0.0000910400000000, -0.0005395800000000, 0.0002555400000000 ] - [ 0.0001854800000000, -0.0018131200000000, -0.0031030800000000 ] - [ -0.0041458600000000, -0.0040862000000000, -0.0003274100000000 ] - [ -0.0011649900000000, 0.0001089100000000, -0.0012813300000000 ] - [ 0.0024919800000000, 0.0020927800000000, 0.0004445900000000 ] - [ 0.0911400000000000, 0.0122506000000000, 0.0202838100000000 ] - [ -0.1813637700000000, -0.0029357200000000, -0.0546334300000000 ] - [ -0.0018111100000000, -0.0001536400000000, -0.0000965100000000 ] - [ 0.0002438400000000, 0.0001804100000000, -0.0003359500000000 ] - [ 0.0010482400000000, -0.0001771200000000, -0.0001001800000000 ] - [ 0.0019484800000000, -0.0001027900000000, -0.0009051100000000 ] - [ -0.0015171700000000, -0.0000741800000000, -0.0014941400000000 ] - [ 0.0152305100000000, 0.0124204200000000, -0.0048980600000000 ] - [ -0.0004185100000000, -0.0004292500000000, -0.0000083100000000 ] - [ 0.0007383800000000, -0.0001552700000000, 0.0005615100000000 ] - [ 0.0003752400000000, 0.0012039400000000, -0.0004343100000000 ] - [ -0.0010681700000000, -0.0001315200000000, 0.0011735200000000 ] - [ -0.0005410500000000, 0.0001981000000000, 0.0006495600000000 ] - [ 0.0003254900000000, 0.0001579500000000, 0.0001211200000000 ] - [ 0.0011122300000000, 0.0010836600000000, 0.0004146500000000 ] - [ 0.0006511800000000, 0.0000240200000000, -0.0002280300000000 ] - [ -0.0008975300000000, -0.0001497900000000, -0.0002894300000000 ] - [ 0.0056542500000000, -0.0050767900000000, -0.0044833900000000 ] - [ 0.0012158600000000, 0.0000890000000000, 0.0000278200000000 ] - [ -0.0015421200000000, -0.0044463300000000, 0.0019384600000000 ] - [ 0.0010174600000000, 0.0002025100000000, 0.0004945900000000 ] - [ 0.0037167900000000, 0.0001443900000000, -0.0004712900000000 ] - [ -0.0003331900000000, 0.0010345900000000, 0.0004947200000000 ] - [ 0.0001969400000000, 0.0001074400000000, -0.0001507600000000 ] - [ -0.0001492200000000, -0.0000044700000000, 0.0001985200000000 ] - [ 0.0004326600000000, -0.0003402200000000, 0.0000887100000000 ] - [ 0.0001595300000000, -0.0010843400000000, -0.0010397900000000 ] - [ -0.0004553800000000, -0.0001473100000000, 0.0002046000000000 ] - [ 0.0006891900000000, 0.0000656200000000, 0.0003417400000000 ] - [ 0.0011827900000000, -0.0001673400000000, -0.0010976200000000 ] - [ 0.0227678700000000, -0.0128802800000000, 0.0032729400000000 ] - [ -0.0004923400000000, -0.0004528800000000, 0.0004148900000000 ] - [ 0.0011457300000000, -0.0002981700000000, 0.0011957000000000 ] - [ 0.0099864100000000, 0.0053155800000000, 0.0006714900000000 ] - [ 0.0003509300000000, 0.0025415000000000, 0.0097377100000000 ] - [ -0.0004237700000000, 0.0001885600000000, 0.0000708900000000 ] - [ 0.0002709700000000, 0.0000969900000000, 0.0000031800000000 ] - [ 0.0006279100000000, 0.0000259700000000, 0.0001004200000000 ] - [ -0.0004347700000000, -0.0001069700000000, -0.0003375100000000 ] - [ -0.0009843700000000, -0.0008360000000000, 0.0008317300000000 ] - [ 0.0025786400000000, -0.0008504200000000, 0.0017449300000000 ] - [ -0.0005218200000000, -0.0010068000000000, -0.0005658800000000 ] - [ 0.0057228200000000, 0.0049670200000000, 0.0137137100000000 ] - [ -0.0018089600000000, 0.0006468800000000, -0.0004276600000000 ] - [ 0.0001018400000000, -0.0003717200000000, 0.0006336800000000 ] - [ 0.0009407800000000, 0.0008127100000000, 0.0007877500000000 ] - [ 0.0001495500000000, 0.0000561100000000, -0.0001122300000000 ] - [ -0.0004657500000000, 0.0004794800000000, -0.0009892000000000 ] - [ 0.0007497900000000, 0.0003688700000000, 0.0006425800000000 ] - [ -0.0008798100000000, -0.0039790200000000, 0.0024855100000000 ] - [ 0.0039960300000000, 0.0010029100000000, -0.0031227700000000 ] - [ 0.0000012600000000, 0.0001619000000000, 0.0004836900000000 ] - [ -0.0016496700000000, -0.0001407500000000, -0.0005429200000000 ] - [ 0.0010134600000000, -0.0002249800000000, -0.0004297000000000 ] - [ -0.0033561100000000, 0.0044425700000000, -0.0014211600000000 ] - [ -0.0014981500000000, -0.0000930100000000, -0.0001627700000000 ] - [ 0.0315753900000000, -0.0096982900000000, 0.0123813900000000 ] - [ -0.0006922900000000, -0.0005992200000000, 0.0010779300000000 ] - [ -0.0007419500000000, 0.0001092700000000, -0.0000896700000000 ] - [ 0.0003437600000000, 0.0005384700000000, 0.0021260800000000 ] - [ 0.0009990200000000, -0.0011677900000000, -0.0004259800000000 ] - [ -0.0037596100000000, -0.0001486600000000, -0.0001756600000000 ] - [ 0.0003464900000000, 0.0003699400000000, -0.0006235300000000 ] - [ 0.0028233100000000, -0.0009561200000000, 0.0002666900000000 ] - [ -0.0001923500000000, 0.0001548000000000, -0.0001397300000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003672900000000, -0.0018179700000000, -0.0046018600000000 ] - [ 0.0030206400000000, -0.0002620000000000, 0.0005146200000000 ] - [ -0.0016130500000000, -0.0001323300000000, 0.0004018400000000 ] - [ 0.0000503600000000, -0.0003061200000000, -0.0011446400000000 ] - [ 0.0017309400000000, 0.0001485500000000, 0.0003477200000000 ] - [ 0.0001952200000000, -0.0000005600000000, -0.0001020100000000 ] - [ -0.0002040000000000, 0.0006345700000000, -0.0001678000000000 ] - [ -0.0002626200000000, 0.0019287600000000, 0.0032142200000000 ] - [ 0.0042528700000000, 0.0041439200000000, 0.0002332000000000 ] - [ 0.0010728100000000, -0.0002180000000000, 0.0011944400000000 ] - [ -0.0024102400000000, -0.0020011100000000, -0.0005418500000000 ] - [ -0.0975809600000000, -0.0136709100000000, -0.0223242300000000 ] - [ 0.1865785400000000, 0.0052096300000000, 0.0553606100000000 ] - [ 0.0018190000000000, 0.0000495600000000, 0.0000468200000000 ] - [ -0.0002501900000000, -0.0000903400000000, 0.0002653900000000 ] - [ -0.0011445600000000, 0.0001035000000000, 0.0001117400000000 ] - [ -0.0021379600000000, 0.0001662200000000, 0.0008723200000000 ] - [ 0.0016916300000000, 0.0000152400000000, 0.0014576800000000 ] - [ -0.0154680900000000, -0.0124150500000000, 0.0048833700000000 ] - [ 0.0003435400000000, 0.0003951100000000, 0.0002045700000000 ] - [ -0.0006735100000000, 0.0001912500000000, -0.0003746100000000 ] - [ -0.0004232500000000, -0.0013779200000000, 0.0004921200000000 ] - [ 0.0011343800000000, 0.0000939700000000, -0.0013633400000000 ] - [ 0.0005812900000000, -0.0003856500000000, -0.0007151800000000 ] - [ -0.0002905800000000, 0.0000335500000000, -0.0000526000000000 ] - [ -0.0011777200000000, -0.0010524300000000, -0.0006062900000000 ] - [ -0.0004638400000000, 0.0000376200000000, 0.0002722700000000 ] - [ 0.0007068500000000, 0.0000824400000000, 0.0003316400000000 ] - [ -0.0055512000000000, 0.0047229600000000, 0.0045933800000000 ] - [ -0.0012091100000000, -0.0000045900000000, 0.0000520400000000 ] - [ 0.0012347000000000, 0.0046274500000000, -0.0019051300000000 ] - [ -0.0007347900000000, -0.0003557800000000, -0.0004508900000000 ] - [ -0.0035593100000000, -0.0001847700000000, 0.0007518400000000 ] - [ 0.0006148300000000, -0.0008874700000000, -0.0005457600000000 ] - [ -0.0003502600000000, -0.0001554500000000, -0.0001310200000000 ] - [ -0.0000088400000000, 0.0000530800000000, 0.0000812400000000 ] - [ -0.0007108400000000, 0.0001875700000000, -0.0001375700000000 ] - [ -0.0001035200000000, 0.0013723300000000, 0.0008894200000000 ] - [ 0.0004080600000000, -0.0001368700000000, -0.0003566800000000 ] - [ -0.0007376600000000, 0.0002142500000000, -0.0001832000000000 ] - [ -0.0009558200000000, 0.0001869900000000, 0.0011840700000000 ] - [ -0.0230947800000000, 0.0133405600000000, -0.0033203300000000 ] - [ 0.0005122300000000, 0.0005505800000000, -0.0001979200000000 ] - [ -0.0011673600000000, 0.0002058500000000, -0.0009777000000000 ] - [ -0.0097327100000000, -0.0054680600000000, -0.0006735700000000 ] - [ -0.0004231700000000, -0.0024512500000000, -0.0099515700000000 ] - [ 0.0003334700000000, -0.0004151800000000, -0.0000498100000000 ] - [ -0.0003678900000000, 0.0001219200000000, -0.0000252200000000 ] - [ -0.0006062500000000, -0.0001202000000000, -0.0003264800000000 ] - [ 0.0006701900000000, 0.0000849100000000, 0.0002472000000000 ] - [ 0.0007729700000000, 0.0008569800000000, -0.0009300100000000 ] - [ -0.0028055700000000, 0.0008233400000000, -0.0016414300000000 ] - [ 0.0005110100000000, 0.0009243000000000, 0.0006410200000000 ] - [ -0.0056291500000000, -0.0050149000000000, -0.0138737000000000 ] - [ 0.0017398600000000, -0.0005705200000000, 0.0004226900000000 ] - [ -0.0000073300000000, 0.0002978200000000, -0.0006440300000000 ] - [ -0.0008714700000000, -0.0007941000000000, -0.0006811800000000 ] - [ -0.0002235600000000, -0.0000653800000000, 0.0002023600000000 ] - [ 0.0003982700000000, -0.0004714100000000, 0.0009048900000000 ] - [ -0.0006798500000000, -0.0002952300000000, -0.0006404000000000 ] - [ 0.0009008000000000, 0.0039610900000000, -0.0024628500000000 ] - [ -0.0040385000000000, -0.0009792500000000, 0.0031398800000000 ] - [ 0.0000396300000000, -0.0001296100000000, -0.0005166300000000 ] - [ 0.0016213000000000, 0.0001082000000000, 0.0005034200000000 ] - [ -0.0010443800000000, 0.0002573800000000, 0.0003987200000000 ] - [ 0.0033834900000000, -0.0044997700000000, 0.0013985000000000 ] - [ 0.0014649800000000, 0.0000641600000000, 0.0002002400000000 ] - [ -0.0295745000000000, 0.0088221500000000, -0.0112011400000000 ] - [ 0.0007754700000000, 0.0005202200000000, -0.0009927100000000 ] - [ 0.0006695900000000, -0.0000330900000000, 0.0001654300000000 ] - [ -0.0002841400000000, -0.0004609200000000, -0.0022009600000000 ] - [ -0.0010813400000000, 0.0010883800000000, 0.0003468800000000 ] - [ 0.0036666400000000, 0.0002487200000000, 0.0000874700000000 ] - [ -0.0002487700000000, -0.0004654300000000, 0.0005337500000000 ] - [ -0.0029091200000000, 0.0008762300000000, -0.0001714300000000 ] - [ 0.0002834800000000, -0.0000616600000000, 0.0002347100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005690100000000, -0.0004417900000000, -0.0022010700000000 ] - [ 0.0001795300000000, 0.0007665200000000, 0.0004556500000000 ] - [ 0.0002684500000000, -0.0014095800000000, 0.0010981400000000 ] - [ 0.0004482000000000, -0.0010335400000000, -0.0007127600000000 ] - [ -0.0000696500000000, -0.0010017100000000, -0.0002615200000000 ] - [ -0.0000742900000000, -0.0005741500000000, 0.0000149800000000 ] - [ -0.0001729700000000, -0.0003996700000000, 0.0004478300000000 ] - [ -0.0003126100000000, 0.0002809900000000, -0.0008481200000000 ] - [ -0.0007668100000000, -0.0005736600000000, -0.0003665900000000 ] - [ -0.0001133900000000, 0.0007843100000000, 0.0001232600000000 ] - [ -0.0001056700000000, -0.0042532300000000, -0.0000430700000000 ] - [ 0.0136481700000000, 0.0227213100000000, 0.0040909200000000 ] - [ -0.0041923100000000, -0.0384015700000000, 0.0013389000000000 ] - [ -0.0001957900000000, 0.0003093700000000, -0.0026192600000000 ] - [ -0.0000220800000000, 0.0008037400000000, -0.0000843000000000 ] - [ -0.0000627900000000, 0.0004488000000000, 0.0000646500000000 ] - [ 0.0004205600000000, 0.0000001900000000, -0.0004420000000000 ] - [ -0.0000174300000000, -0.0007350300000000, 0.0009574800000000 ] - [ 0.0116721500000000, 0.0025488900000000, -0.0025175500000000 ] - [ -0.0002638400000000, 0.0016369800000000, 0.0005093700000000 ] - [ 0.0000673200000000, -0.0001385500000000, 0.0000651700000000 ] - [ 0.0004483700000000, 0.0005558100000000, -0.0001671700000000 ] - [ -0.0001159200000000, -0.0005184600000000, 0.0002003500000000 ] - [ 0.0000299200000000, -0.0001419600000000, 0.0001958300000000 ] - [ 0.0000028800000000, 0.0003271000000000, 0.0001259400000000 ] - [ 0.0004559400000000, 0.0007263400000000, 0.0002080000000000 ] - [ -0.0000392700000000, 0.0001104100000000, 0.0002286200000000 ] - [ 0.0002015300000000, 0.0009540000000000, -0.0003050000000000 ] - [ -0.0038384200000000, 0.0006362500000000, 0.0019917200000000 ] - [ -0.0000420700000000, -0.0005526800000000, 0.0000324600000000 ] - [ -0.0020657900000000, 0.0056448900000000, -0.0038199700000000 ] - [ 0.0001880900000000, -0.0005031800000000, 0.0001356100000000 ] - [ -0.0000895300000000, 0.0000740900000000, 0.0001357400000000 ] - [ 0.0002862900000000, 0.0001969200000000, 0.0005568100000000 ] - [ 0.0000575500000000, 0.0001292800000000, -0.0002138700000000 ] - [ -0.0000435700000000, 0.0003632700000000, 0.0000968300000000 ] - [ -0.0003538500000000, 0.0006391900000000, -0.0000603300000000 ] - [ -0.0005563900000000, 0.0009868800000000, 0.0004453600000000 ] - [ -0.0001368500000000, 0.0003011300000000, -0.0005441300000000 ] - [ -0.0000598800000000, 0.0000083600000000, -0.0000402100000000 ] - [ -0.0002950100000000, -0.0000291700000000, 0.0005966900000000 ] - [ -0.0137013800000000, 0.0010291900000000, -0.0018514400000000 ] - [ 0.0001049200000000, 0.0015404500000000, -0.0004090100000000 ] - [ -0.0002552500000000, -0.0003724900000000, -0.0005126500000000 ] - [ 0.0031540400000000, -0.0007910500000000, 0.0002704500000000 ] - [ 0.0013620200000000, -0.0023888300000000, 0.0027460300000000 ] - [ -0.0001071500000000, 0.0003811100000000, -0.0000470800000000 ] - [ -0.0000009100000000, 0.0004093700000000, -0.0000005400000000 ] - [ 0.0000721600000000, 0.0002070800000000, -0.0000367700000000 ] - [ -0.0000679800000000, 0.0004579800000000, 0.0002976700000000 ] - [ -0.0004536500000000, 0.0007230200000000, -0.0006270700000000 ] - [ -0.0007567700000000, -0.0005403900000000, -0.0003986600000000 ] - [ -0.0001469800000000, 0.0007565200000000, 0.0003844200000000 ] - [ 0.0051522100000000, -0.0027701200000000, 0.0063926400000000 ] - [ 0.0002317000000000, 0.0014588200000000, -0.0001329200000000 ] - [ -0.0000175700000000, -0.0004901200000000, 0.0000992000000000 ] - [ 0.0003159000000000, 0.0002117700000000, 0.0004450900000000 ] - [ 0.0000294600000000, 0.0003215000000000, -0.0000907600000000 ] - [ 0.0001516500000000, 0.0001465500000000, -0.0007879800000000 ] - [ 0.0003050300000000, -0.0000891600000000, 0.0001780600000000 ] - [ -0.0012313700000000, -0.0022158600000000, 0.0012635800000000 ] - [ 0.0007027400000000, 0.0025619400000000, -0.0005675000000000 ] - [ -0.0001689400000000, -0.0017546700000000, 0.0000315200000000 ] - [ -0.0002071300000000, 0.0001943400000000, -0.0003148100000000 ] - [ -0.0001370800000000, -0.0011461700000000, -0.0000271700000000 ] - [ 0.0015812300000000, -0.0016386200000000, 0.0009428500000000 ] - [ 0.0000532300000000, -0.0000961700000000, -0.0001318300000000 ] - [ -0.0105166000000000, 0.0127382300000000, -0.0053188900000000 ] - [ -0.0003898900000000, 0.0003424900000000, 0.0004712200000000 ] - [ 0.0000754200000000, -0.0005676300000000, 0.0001004700000000 ] - [ 0.0004422200000000, 0.0011537000000000, -0.0004929300000000 ] - [ -0.0003089300000000, -0.0014598600000000, -0.0007729500000000 ] - [ -0.0001759000000000, 0.0009324100000000, -0.0001256300000000 ] - [ 0.0001852000000000, 0.0001161200000000, 0.0003053700000000 ] - [ -0.0003653700000000, -0.0003518100000000, -0.0002562900000000 ] - [ 0.0001519800000000, -0.0002566400000000, 0.0001049100000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006638600000000, 0.0005179900000000, 0.0023155200000000 ] - [ -0.0000849000000000, -0.0008524800000000, -0.0003453700000000 ] - [ -0.0001683400000000, 0.0014976200000000, -0.0011956400000000 ] - [ -0.0005379900000000, 0.0009458800000000, 0.0006032300000000 ] - [ 0.0001529000000000, 0.0008889600000000, 0.0003565900000000 ] - [ -0.0000351400000000, 0.0004782700000000, -0.0001014200000000 ] - [ 0.0000651900000000, 0.0004889000000000, -0.0003621500000000 ] - [ 0.0002268500000000, -0.0001569300000000, 0.0009511400000000 ] - [ 0.0008672800000000, 0.0006767800000000, 0.0002776900000000 ] - [ 0.0000230200000000, -0.0008906500000000, -0.0002211800000000 ] - [ 0.0001988400000000, 0.0043639200000000, -0.0000538200000000 ] - [ -0.0132826200000000, -0.0225343200000000, -0.0039442400000000 ] - [ 0.0039356600000000, 0.0379409700000000, -0.0019234100000000 ] - [ 0.0001986800000000, -0.0004003000000000, 0.0025237300000000 ] - [ 0.0000140000000000, -0.0007153700000000, 0.0000113900000000 ] - [ -0.0000218200000000, -0.0005197100000000, -0.0000553200000000 ] - [ -0.0006084500000000, 0.0000701000000000, 0.0004049600000000 ] - [ 0.0002010900000000, 0.0006719000000000, -0.0009902500000000 ] - [ -0.0117866400000000, -0.0023187200000000, 0.0024666800000000 ] - [ 0.0001941400000000, -0.0016647500000000, -0.0003158900000000 ] - [ 0.0000036900000000, 0.0001689600000000, 0.0001294500000000 ] - [ -0.0004779600000000, -0.0007468500000000, 0.0002310900000000 ] - [ 0.0001862200000000, 0.0004797500000000, -0.0003954600000000 ] - [ 0.0000052900000000, -0.0000460500000000, -0.0002595600000000 ] - [ 0.0000318400000000, -0.0001324000000000, -0.0000536400000000 ] - [ -0.0005212700000000, -0.0006869300000000, -0.0004000700000000 ] - [ 0.0002269100000000, -0.0000486300000000, -0.0001872600000000 ] - [ -0.0003945000000000, -0.0010182100000000, 0.0003363100000000 ] - [ 0.0039103500000000, -0.0009176700000000, -0.0018536000000000 ] - [ 0.0000486000000000, 0.0006280100000000, 0.0000434400000000 ] - [ 0.0018139200000000, -0.0055613500000000, 0.0039291400000000 ] - [ 0.0000986900000000, 0.0003571100000000, -0.0000884000000000 ] - [ 0.0002436500000000, -0.0001260600000000, 0.0001459400000000 ] - [ 0.0000024100000000, -0.0000615500000000, -0.0005968800000000 ] - [ -0.0002055600000000, -0.0001733700000000, -0.0000699400000000 ] - [ -0.0001020500000000, -0.0003153200000000, 0.0001882800000000 ] - [ 0.0000729400000000, -0.0007869700000000, 0.0000143800000000 ] - [ 0.0005972800000000, -0.0007057800000000, -0.0005962500000000 ] - [ 0.0000867700000000, -0.0005854700000000, 0.0003970100000000 ] - [ 0.0000151400000000, 0.0002758500000000, 0.0001884400000000 ] - [ 0.0005185400000000, 0.0000509500000000, -0.0005015600000000 ] - [ 0.0137331800000000, -0.0008731100000000, 0.0018732400000000 ] - [ -0.0000858400000000, -0.0014422400000000, 0.0006286100000000 ] - [ 0.0002363900000000, 0.0002738000000000, 0.0007357100000000 ] - [ -0.0030486200000000, 0.0005502600000000, -0.0002918800000000 ] - [ -0.0014012800000000, 0.0024538000000000, -0.0030007100000000 ] - [ 0.0000101700000000, -0.0005976900000000, 0.0000695900000000 ] - [ -0.0000959600000000, -0.0001941600000000, -0.0000215000000000 ] - [ -0.0000489700000000, -0.0003011000000000, -0.0001818900000000 ] - [ 0.0002863100000000, -0.0004786500000000, -0.0003888700000000 ] - [ 0.0002321300000000, -0.0007050000000000, 0.0005274000000000 ] - [ 0.0005334400000000, 0.0005215000000000, 0.0004930100000000 ] - [ 0.0001434900000000, -0.0008255700000000, -0.0003093900000000 ] - [ -0.0050568900000000, 0.0028242100000000, -0.0064418000000000 ] - [ -0.0003133600000000, -0.0013778700000000, 0.0001288000000000 ] - [ 0.0001003300000000, 0.0004121900000000, -0.0001048300000000 ] - [ -0.0002402000000000, -0.0002041900000000, -0.0003513200000000 ] - [ -0.0001008500000000, -0.0003293600000000, 0.0001739100000000 ] - [ -0.0002268700000000, -0.0001365700000000, 0.0007058700000000 ] - [ -0.0002355300000000, 0.0001616200000000, -0.0001760800000000 ] - [ 0.0012656600000000, 0.0021656300000000, -0.0012239400000000 ] - [ -0.0007250200000000, -0.0025188900000000, 0.0005808500000000 ] - [ 0.0001927100000000, 0.0017804200000000, -0.0000580300000000 ] - [ 0.0001732400000000, -0.0002217200000000, 0.0002785200000000 ] - [ 0.0001087300000000, 0.0011746100000000, -0.0000140500000000 ] - [ -0.0015513600000000, 0.0016245100000000, -0.0009776600000000 ] - [ -0.0000872600000000, 0.0000617500000000, 0.0001656100000000 ] - [ 0.0107626800000000, -0.0126131700000000, 0.0054544800000000 ] - [ 0.0004641000000000, -0.0004151100000000, -0.0003915500000000 ] - [ -0.0001545700000000, 0.0006411300000000, -0.0000250500000000 ] - [ -0.0003689200000000, -0.0010698600000000, 0.0004245900000000 ] - [ 0.0002384500000000, 0.0013766500000000, 0.0007002400000000 ] - [ 0.0000741700000000, -0.0008389100000000, 0.0000322300000000 ] - [ -0.0000908800000000, -0.0002142700000000, -0.0004008500000000 ] - [ 0.0002859400000000, 0.0004494900000000, 0.0003943400000000 ] - [ -0.0000574900000000, 0.0003498300000000, -0.0000107200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0017694300000000, -0.0013828200000000, 0.0000678300000000 ] - [ -0.0007383800000000, 0.0000813800000000, -0.0004835100000000 ] - [ -0.0003999000000000, 0.0023886500000000, -0.0005413500000000 ] - [ 0.0001572000000000, -0.0001068500000000, 0.0002149300000000 ] - [ -0.0001063100000000, -0.0001185600000000, 0.0004307500000000 ] - [ -0.0001125100000000, -0.0001488200000000, -0.0005252900000000 ] - [ -0.0001448600000000, -0.0001996600000000, -0.0013531100000000 ] - [ -0.0003327200000000, -0.0024242800000000, -0.0047840700000000 ] - [ -0.0006604800000000, -0.0005393200000000, 0.0006161800000000 ] - [ -0.0008563000000000, 0.0004681500000000, -0.0008903800000000 ] - [ 0.0007790100000000, 0.0021054500000000, 0.0009243200000000 ] - [ 0.0200586400000000, 0.0036676100000000, 0.0240412100000000 ] - [ -0.0551137900000000, 0.0017831600000000, -0.0538513800000000 ] - [ -0.0001100200000000, -0.0029180300000000, 0.0027760400000000 ] - [ -0.0000539800000000, 0.0000010900000000, -0.0000732300000000 ] - [ 0.0000344100000000, 0.0000418000000000, -0.0002357100000000 ] - [ 0.0000606900000000, -0.0001113900000000, -0.0000811200000000 ] - [ -0.0013608400000000, 0.0009622600000000, 0.0017526300000000 ] - [ -0.0044093200000000, -0.0023115300000000, -0.0036788100000000 ] - [ 0.0001735300000000, -0.0003411900000000, -0.0006544400000000 ] - [ 0.0003800300000000, -0.0001535100000000, 0.0006347000000000 ] - [ -0.0000293900000000, 0.0000848300000000, -0.0004220800000000 ] - [ -0.0007924800000000, -0.0002813800000000, 0.0024443000000000 ] - [ 0.0000980000000000, 0.0004552600000000, 0.0013984700000000 ] - [ 0.0000953700000000, 0.0002587400000000, 0.0002975400000000 ] - [ -0.0000904700000000, -0.0000728500000000, -0.0005320300000000 ] - [ 0.0000766300000000, 0.0001168500000000, 0.0000765400000000 ] - [ -0.0004320900000000, -0.0005644000000000, -0.0003381000000000 ] - [ -0.0019217500000000, 0.0007797400000000, -0.0013043300000000 ] - [ 0.0001555300000000, 0.0001137900000000, 0.0001110300000000 ] - [ 0.0007800800000000, -0.0048437100000000, 0.0007954200000000 ] - [ 0.0006265100000000, -0.0000685800000000, 0.0004665900000000 ] - [ 0.0006893800000000, -0.0000312700000000, -0.0001890000000000 ] - [ -0.0000420700000000, 0.0013055200000000, 0.0008243200000000 ] - [ -0.0000651500000000, 0.0000480800000000, 0.0002303400000000 ] - [ -0.0000150300000000, 0.0000695500000000, 0.0004778700000000 ] - [ -0.0000077200000000, -0.0001498000000000, -0.0001564600000000 ] - [ -0.0001176900000000, -0.0000442300000000, -0.0005515600000000 ] - [ 0.0000182700000000, -0.0006255900000000, 0.0008018800000000 ] - [ 0.0001920200000000, 0.0000090500000000, 0.0006436800000000 ] - [ -0.0003566000000000, 0.0001867200000000, 0.0003065700000000 ] - [ 0.0031123900000000, -0.0014279700000000, -0.0046350000000000 ] - [ -0.0001181600000000, -0.0004126000000000, 0.0004140300000000 ] - [ 0.0003353300000000, -0.0002918700000000, 0.0001923900000000 ] - [ 0.0013684300000000, 0.0005612800000000, -0.0016225000000000 ] - [ 0.0066134100000000, 0.0038253500000000, 0.0145106600000000 ] - [ -0.0001349100000000, -0.0000145800000000, 0.0004511100000000 ] - [ 0.0000287100000000, 0.0001676800000000, 0.0002249600000000 ] - [ 0.0001647300000000, 0.0001505200000000, -0.0001575900000000 ] - [ -0.0001593400000000, 0.0001913900000000, 0.0000867100000000 ] - [ 0.0002130400000000, -0.0005049300000000, -0.0001756400000000 ] - [ 0.0011791500000000, -0.0004099400000000, 0.0002505300000000 ] - [ -0.0002964500000000, 0.0005659200000000, -0.0000569300000000 ] - [ 0.0133911400000000, 0.0060640800000000, 0.0118600100000000 ] - [ -0.0005178100000000, -0.0002232000000000, -0.0005411800000000 ] - [ 0.0004686700000000, -0.0003883400000000, 0.0010807700000000 ] - [ 0.0003625000000000, 0.0002120700000000, -0.0001517600000000 ] - [ -0.0000947200000000, -0.0000370600000000, 0.0002259200000000 ] - [ -0.0003348100000000, -0.0003765600000000, 0.0006883700000000 ] - [ 0.0010637600000000, 0.0004675800000000, 0.0012565200000000 ] - [ 0.0005226000000000, 0.0005332000000000, 0.0003798800000000 ] - [ 0.0005026900000000, 0.0007216300000000, -0.0060996300000000 ] - [ 0.0002319200000000, -0.0001649500000000, 0.0006654400000000 ] - [ -0.0006881800000000, -0.0003380100000000, -0.0004904400000000 ] - [ 0.0004106700000000, -0.0003260600000000, -0.0011051000000000 ] - [ -0.0007654100000000, 0.0008094100000000, 0.0005430500000000 ] - [ -0.0002624000000000, -0.0002912500000000, -0.0007577700000000 ] - [ 0.0137813500000000, -0.0054606400000000, 0.0140471400000000 ] - [ 0.0007215500000000, 0.0003160700000000, -0.0004384600000000 ] - [ -0.0002701200000000, 0.0001358500000000, 0.0000896000000000 ] - [ 0.0016917200000000, -0.0003172200000000, -0.0013999500000000 ] - [ -0.0000851300000000, -0.0012651500000000, 0.0001134000000000 ] - [ -0.0005145700000000, -0.0000105500000000, 0.0006301100000000 ] - [ -0.0000111600000000, 0.0003475300000000, -0.0013655200000000 ] - [ 0.0002841100000000, -0.0003875100000000, 0.0018659800000000 ] - [ -0.0000695700000000, 0.0000888900000000, -0.0002662800000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0018767700000000, 0.0014728700000000, 0.0000227900000000 ] - [ 0.0008284200000000, -0.0001643800000000, 0.0005976400000000 ] - [ 0.0005019000000000, -0.0023148200000000, 0.0004263900000000 ] - [ -0.0002522000000000, 0.0000191100000000, -0.0003156700000000 ] - [ 0.0001916400000000, 0.0000088500000000, -0.0003413100000000 ] - [ 0.0000038700000000, 0.0000531600000000, 0.0004361700000000 ] - [ 0.0000399500000000, 0.0002979300000000, 0.0014443900000000 ] - [ 0.0002456900000000, 0.0025076900000000, 0.0048535200000000 ] - [ 0.0007676300000000, 0.0006412400000000, -0.0006989900000000 ] - [ 0.0007741600000000, -0.0005813300000000, 0.0007898900000000 ] - [ -0.0006869700000000, -0.0019999000000000, -0.0010132100000000 ] - [ -0.0200408900000000, -0.0037579300000000, -0.0237213700000000 ] - [ 0.0548087800000000, -0.0014836100000000, 0.0531971300000000 ] - [ 0.0001146000000000, 0.0028737000000000, -0.0028848900000000 ] - [ 0.0000472400000000, 0.0000850600000000, -0.0000026600000000 ] - [ -0.0001213500000000, -0.0001141900000000, 0.0002465700000000 ] - [ -0.0002449100000000, 0.0001807700000000, 0.0000396400000000 ] - [ 0.0015652500000000, -0.0010450100000000, -0.0018041000000000 ] - [ 0.0044479600000000, 0.0025485800000000, 0.0035661300000000 ] - [ -0.0002481100000000, 0.0003090400000000, 0.0008500500000000 ] - [ -0.0003096700000000, 0.0001866200000000, -0.0004408700000000 ] - [ -0.0000075200000000, -0.0002762100000000, 0.0004877300000000 ] - [ 0.0008586200000000, 0.0002458800000000, -0.0026282400000000 ] - [ -0.0000648200000000, -0.0006515400000000, -0.0014711900000000 ] - [ -0.0000605000000000, -0.0000615200000000, -0.0002259200000000 ] - [ 0.0000265400000000, 0.0001119400000000, 0.0003424700000000 ] - [ 0.0001131600000000, -0.0000514900000000, -0.0000392800000000 ] - [ 0.0002402700000000, 0.0005005300000000, 0.0003791000000000 ] - [ 0.0019566900000000, -0.0010583200000000, 0.0014700100000000 ] - [ -0.0001485400000000, -0.0000385800000000, -0.0000384700000000 ] - [ -0.0010576600000000, 0.0049565400000000, -0.0007583700000000 ] - [ -0.0003450400000000, -0.0000767600000000, -0.0004208700000000 ] - [ -0.0005346200000000, -0.0000210000000000, 0.0004704200000000 ] - [ 0.0003262600000000, -0.0011494300000000, -0.0008688700000000 ] - [ -0.0000844700000000, -0.0000950200000000, -0.0005153400000000 ] - [ -0.0001304800000000, -0.0000214900000000, -0.0001939600000000 ] - [ -0.0002726100000000, 0.0000011600000000, 0.0001121300000000 ] - [ 0.0001662300000000, 0.0003234500000000, 0.0003959600000000 ] - [ -0.0000694300000000, 0.0003453300000000, -0.0009482500000000 ] - [ -0.0002357400000000, 0.0002736400000000, -0.0004981300000000 ] - [ 0.0005818900000000, -0.0001669800000000, -0.0002069600000000 ] - [ -0.0029097200000000, 0.0015882900000000, 0.0046964300000000 ] - [ 0.0001374200000000, 0.0005116200000000, -0.0002040100000000 ] - [ -0.0003551600000000, 0.0001979700000000, 0.0000376600000000 ] - [ -0.0012893300000000, -0.0007956300000000, 0.0015898100000000 ] - [ -0.0064622600000000, -0.0036556300000000, -0.0144110900000000 ] - [ 0.0000392000000000, -0.0002060800000000, -0.0004309300000000 ] - [ -0.0001263100000000, 0.0000454000000000, -0.0002474000000000 ] - [ -0.0001428900000000, -0.0002481100000000, -0.0000577700000000 ] - [ 0.0003793000000000, -0.0002112400000000, -0.0001843500000000 ] - [ -0.0004339400000000, 0.0005242700000000, 0.0000841800000000 ] - [ -0.0013980600000000, 0.0003860400000000, -0.0001598800000000 ] - [ 0.0002940100000000, -0.0006387200000000, 0.0001381400000000 ] - [ -0.0135750900000000, -0.0061994300000000, -0.0121081100000000 ] - [ 0.0004422000000000, 0.0003042300000000, 0.0005346900000000 ] - [ -0.0003918300000000, 0.0003154700000000, -0.0010889200000000 ] - [ -0.0002878600000000, -0.0002017300000000, 0.0002385100000000 ] - [ 0.0000221900000000, 0.0000295800000000, -0.0001406100000000 ] - [ 0.0002574700000000, 0.0003813100000000, -0.0007761100000000 ] - [ -0.0009806000000000, -0.0003863600000000, -0.0012447000000000 ] - [ -0.0004936700000000, -0.0005837600000000, -0.0003312200000000 ] - [ -0.0005262800000000, -0.0006889400000000, 0.0061471800000000 ] - [ -0.0002022500000000, 0.0001954900000000, -0.0007028000000000 ] - [ 0.0006486600000000, 0.0003038200000000, 0.0004596700000000 ] - [ -0.0004383300000000, 0.0003506600000000, 0.0010719200000000 ] - [ 0.0007880700000000, -0.0008216500000000, -0.0005883800000000 ] - [ 0.0002312400000000, 0.0002615300000000, 0.0007910900000000 ] - [ -0.0133000900000000, 0.0053291800000000, -0.0139691200000000 ] - [ -0.0006505400000000, -0.0003931900000000, 0.0005112300000000 ] - [ 0.0001938100000000, -0.0000616000000000, -0.0000119900000000 ] - [ -0.0016033700000000, 0.0003944600000000, 0.0013289800000000 ] - [ 0.0000093000000000, 0.0011902000000000, -0.0001967700000000 ] - [ 0.0004156800000000, 0.0001030500000000, -0.0007285500000000 ] - [ 0.0001030500000000, -0.0004356200000000, 0.0012713200000000 ] - [ -0.0003726400000000, 0.0002975500000000, -0.0017687700000000 ] - [ 0.0001642200000000, 0.0000040400000000, 0.0003594800000000 ]- atom: 14 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008706400000000, 0.0013865100000000, -0.0005311000000000 ] - [ -0.0005247700000000, 0.0000168300000000, 0.0001051800000000 ] - [ 0.0295877900000000, -0.0229897400000000, 0.0018054900000000 ] - [ -0.0003622200000000, 0.0001588300000000, 0.0003111300000000 ] - [ -0.0009948300000000, 0.0004775100000000, 0.0001788700000000 ] - [ -0.0003133600000000, -0.0007663400000000, 0.0008983900000000 ] - [ -0.0001419200000000, 0.0000034200000000, -0.0002200800000000 ] - [ 0.0007339900000000, -0.0000215600000000, 0.0011846200000000 ] - [ -0.0014429300000000, -0.0000388700000000, -0.0009561500000000 ] - [ -0.0041627800000000, -0.0004208200000000, 0.0001047000000000 ] - [ 0.0007438000000000, 0.0000264200000000, -0.0002367000000000 ] - [ 0.0014203900000000, -0.0011781200000000, 0.0026085300000000 ] - [ -0.0017397700000000, -0.0001681900000000, -0.0002575300000000 ] - [ -0.0503873400000000, 0.0242348000000000, -0.0102280400000000 ] - [ 0.0001658500000000, -0.0001005600000000, -0.0000799300000000 ] - [ 0.0006285000000000, 0.0000312700000000, 0.0000302700000000 ] - [ 0.0002282000000000, -0.0000458100000000, -0.0001082400000000 ] - [ -0.0000580400000000, -0.0045252100000000, -0.0004143700000000 ] - [ -0.0000004200000000, 0.0004741500000000, -0.0005617900000000 ] - [ -0.0003051000000000, 0.0002461400000000, 0.0005477800000000 ] - [ 0.0017350800000000, -0.0002791700000000, 0.0003343600000000 ] - [ 0.0006721300000000, 0.0004046600000000, 0.0009528400000000 ] - [ -0.0021732500000000, -0.0006903500000000, -0.0014514200000000 ] - [ -0.0004459500000000, 0.0003871400000000, 0.0002758900000000 ] - [ 0.0004428500000000, 0.0002313800000000, -0.0002612100000000 ] - [ 0.0002384800000000, -0.0000709400000000, -0.0001634600000000 ] - [ 0.0005325100000000, 0.0000852600000000, -0.0000203800000000 ] - [ -0.0035691900000000, 0.0076302200000000, 0.0019075000000000 ] - [ 0.0001628200000000, -0.0005223800000000, 0.0005494800000000 ] - [ 0.0004018300000000, 0.0000365300000000, 0.0000383600000000 ] - [ -0.0003826300000000, -0.0000315100000000, 0.0000829200000000 ] - [ 0.0012271900000000, 0.0005612600000000, -0.0000790600000000 ] - [ 0.0012892300000000, 0.0000219100000000, -0.0000096300000000 ] - [ -0.0003979300000000, 0.0004993300000000, -0.0001522900000000 ] - [ 0.0001724600000000, -0.0000419600000000, -0.0000906300000000 ] - [ -0.0005956300000000, 0.0001691200000000, -0.0001538200000000 ] - [ 0.0011120100000000, -0.0007179300000000, -0.0002013900000000 ] - [ 0.0002341800000000, -0.0000657900000000, -0.0008815300000000 ] - [ -0.0027877100000000, -0.0062940600000000, 0.0049378200000000 ] - [ 0.0003023400000000, 0.0001072800000000, 0.0000157200000000 ] - [ 0.0008779300000000, -0.0004782000000000, -0.0001233200000000 ] - [ 0.0004640200000000, 0.0007490200000000, -0.0013580900000000 ] - [ -0.0002631300000000, 0.0000180900000000, 0.0002181500000000 ] - [ 0.0018918000000000, 0.0001901700000000, 0.0000571600000000 ] - [ 0.0005608500000000, -0.0002451000000000, 0.0009043100000000 ] - [ -0.0002821200000000, -0.0000370700000000, -0.0002699700000000 ] - [ -0.0001644700000000, -0.0004994100000000, 0.0002550800000000 ] - [ 0.0002684500000000, 0.0002892200000000, -0.0001654200000000 ] - [ 0.0004414300000000, -0.0001871400000000, -0.0000562800000000 ] - [ -0.0000086200000000, -0.0000701400000000, 0.0001732400000000 ] - [ 0.0085649700000000, -0.0126898300000000, -0.0052718300000000 ] - [ 0.0001321800000000, -0.0001347400000000, 0.0001954000000000 ] - [ -0.0000724000000000, -0.0002998900000000, 0.0001337500000000 ] - [ 0.0005828900000000, 0.0035808800000000, -0.0017478200000000 ] - [ -0.0004501100000000, 0.0000249500000000, -0.0001058700000000 ] - [ 0.0052126700000000, 0.0018844100000000, 0.0035638200000000 ] - [ 0.0003506500000000, 0.0001100000000000, 0.0003283200000000 ] - [ 0.0005134000000000, 0.0009908600000000, -0.0003389800000000 ] - [ -0.0000787100000000, 0.0000279600000000, 0.0000723800000000 ] - [ 0.0002122400000000, -0.0000045500000000, -0.0009923200000000 ] - [ -0.0001147500000000, -0.0000808700000000, 0.0001760200000000 ] - [ 0.0133926500000000, 0.0093056200000000, 0.0054619200000000 ] - [ -0.0006628400000000, -0.0013876700000000, -0.0006945800000000 ] - [ -0.0012759900000000, -0.0000997200000000, 0.0001710200000000 ] - [ 0.0015710000000000, 0.0002335900000000, -0.0010343600000000 ] - [ -0.0036449600000000, -0.0003098700000000, 0.0021432000000000 ] - [ -0.0011905000000000, -0.0000606800000000, 0.0000375200000000 ] - [ 0.0005857000000000, 0.0005984400000000, -0.0007340300000000 ] - [ 0.0018840300000000, -0.0002492500000000, 0.0001958900000000 ] - [ -0.0002936800000000, -0.0000444400000000, 0.0000000100000000 ] - [ 0.0002121500000000, -0.0001206800000000, -0.0004115500000000 ] - [ 0.0007054400000000, 0.0001749900000000, 0.0000018800000000 ] - [ -0.0009516700000000, 0.0000725400000000, -0.0000404600000000 ] - [ 0.0003006900000000, 0.0002492800000000, 0.0002673100000000 ] - [ 0.0013856500000000, -0.0002561100000000, -0.0002997900000000 ] - [ -0.0010320800000000, 0.0005347200000000, -0.0005228100000000 ]- atom: 14 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007856100000000, -0.0012919000000000, 0.0006417400000000 ] - [ 0.0006222900000000, -0.0000998000000000, 0.0000057600000000 ] - [ -0.0292593200000000, 0.0234989800000000, -0.0019307600000000 ] - [ 0.0002601400000000, -0.0002464200000000, -0.0004205500000000 ] - [ 0.0010818700000000, -0.0005879800000000, -0.0000862000000000 ] - [ 0.0002151400000000, 0.0006636900000000, -0.0009802100000000 ] - [ 0.0000292000000000, 0.0000963300000000, 0.0003054700000000 ] - [ -0.0007944200000000, 0.0001333300000000, -0.0010917500000000 ] - [ 0.0015514600000000, 0.0001295500000000, 0.0008588200000000 ] - [ 0.0040721200000000, 0.0003151700000000, -0.0001994600000000 ] - [ -0.0006559400000000, 0.0000836100000000, 0.0001422300000000 ] - [ -0.0013229600000000, 0.0010798000000000, -0.0025165100000000 ] - [ 0.0018861600000000, 0.0002252300000000, -0.0000349000000000 ] - [ 0.0498071700000000, -0.0245526400000000, 0.0102170000000000 ] - [ -0.0001690200000000, 0.0001874700000000, 0.0000077300000000 ] - [ -0.0007173800000000, -0.0001024500000000, -0.0000201500000000 ] - [ -0.0004146900000000, 0.0001127500000000, 0.0000711700000000 ] - [ 0.0002264700000000, 0.0044371000000000, 0.0003725700000000 ] - [ -0.0000280400000000, -0.0002778300000000, 0.0004898500000000 ] - [ 0.0002312300000000, -0.0002809800000000, -0.0003562900000000 ] - [ -0.0016593000000000, 0.0003141000000000, -0.0001492600000000 ] - [ -0.0007117700000000, -0.0005837900000000, -0.0008831300000000 ] - [ 0.0022217200000000, 0.0006663200000000, 0.0012942400000000 ] - [ 0.0004857300000000, -0.0005766000000000, -0.0003428900000000 ] - [ -0.0004074100000000, -0.0000327900000000, 0.0003286300000000 ] - [ -0.0003024700000000, 0.0001062500000000, -0.0000284100000000 ] - [ -0.0003390400000000, -0.0000191600000000, 0.0000588300000000 ] - [ 0.0033140000000000, -0.0077610800000000, -0.0018854600000000 ] - [ -0.0001187400000000, 0.0002333100000000, -0.0003990600000000 ] - [ -0.0003949100000000, 0.0000418300000000, 0.0000350800000000 ] - [ 0.0000981700000000, 0.0001779400000000, -0.0000366300000000 ] - [ -0.0009405500000000, -0.0007150700000000, 0.0001244300000000 ] - [ -0.0011326600000000, -0.0000697300000000, 0.0002943600000000 ] - [ 0.0006786700000000, -0.0003505200000000, 0.0001076300000000 ] - [ -0.0003179800000000, -0.0000062200000000, -0.0001936200000000 ] - [ 0.0004376400000000, -0.0001206200000000, 0.0004358600000000 ] - [ -0.0013899200000000, 0.0005696600000000, 0.0001548000000000 ] - [ -0.0001809100000000, 0.0003492700000000, 0.0007294600000000 ] - [ 0.0028060900000000, 0.0059654000000000, -0.0050439300000000 ] - [ -0.0003475800000000, 0.0001740700000000, 0.0001334800000000 ] - [ -0.0006528000000000, 0.0004916900000000, 0.0002173700000000 ] - [ -0.0003628900000000, -0.0005305400000000, 0.0013859100000000 ] - [ 0.0002836500000000, 0.0000779100000000, -0.0000012200000000 ] - [ -0.0019036500000000, -0.0002817400000000, 0.0001703200000000 ] - [ -0.0004670600000000, 0.0000165400000000, -0.0009173900000000 ] - [ 0.0002585100000000, 0.0001354000000000, 0.0000577400000000 ] - [ 0.0000744200000000, 0.0002690300000000, -0.0002306100000000 ] - [ -0.0003642500000000, -0.0000708700000000, 0.0001417000000000 ] - [ -0.0004169600000000, 0.0000914200000000, -0.0001647300000000 ] - [ 0.0002413100000000, 0.0000497900000000, -0.0002608000000000 ] - [ -0.0088666500000000, 0.0129104400000000, 0.0052563900000000 ] - [ -0.0003589400000000, 0.0001129300000000, -0.0001019900000000 ] - [ 0.0000653900000000, 0.0002185000000000, -0.0000562100000000 ] - [ -0.0005026300000000, -0.0036092300000000, 0.0016671400000000 ] - [ 0.0003781100000000, 0.0000502800000000, 0.0001014200000000 ] - [ -0.0051717200000000, -0.0019842100000000, -0.0036265800000000 ] - [ -0.0002784000000000, -0.0000982700000000, -0.0002332600000000 ] - [ -0.0005879500000000, -0.0009867700000000, 0.0004256100000000 ] - [ 0.0000088300000000, -0.0000231200000000, -0.0001542400000000 ] - [ -0.0001456300000000, 0.0000781900000000, 0.0009843700000000 ] - [ 0.0001445500000000, 0.0000486800000000, -0.0001430700000000 ] - [ -0.0133457800000000, -0.0095099100000000, -0.0055411100000000 ] - [ 0.0007216900000000, 0.0014180500000000, 0.0006633100000000 ] - [ 0.0012431500000000, 0.0000654000000000, -0.0001971700000000 ] - [ -0.0015874600000000, -0.0001936400000000, 0.0009792700000000 ] - [ 0.0036656200000000, 0.0002751700000000, -0.0021829000000000 ] - [ 0.0011561400000000, 0.0000359800000000, -0.0000000700000000 ] - [ -0.0005428900000000, -0.0005641200000000, 0.0007648300000000 ] - [ -0.0014873100000000, 0.0001493700000000, -0.0001536900000000 ] - [ 0.0002204900000000, 0.0001193400000000, 0.0000762600000000 ] - [ -0.0001395000000000, 0.0001976700000000, 0.0003365400000000 ] - [ -0.0007842300000000, -0.0002469400000000, -0.0000775400000000 ] - [ 0.0008543500000000, 0.0000256400000000, -0.0000568100000000 ] - [ -0.0002011300000000, -0.0003425500000000, -0.0003599100000000 ] - [ -0.0014719400000000, 0.0001622800000000, 0.0004034600000000 ] - [ 0.0011176900000000, -0.0004433300000000, 0.0006176800000000 ]- atom: 14 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032850200000000, -0.0047256400000000, 0.0022574800000000 ] - [ 0.0002506200000000, -0.0001118900000000, -0.0000690300000000 ] - [ -0.0229273600000000, 0.0890560100000000, -0.0035984800000000 ] - [ 0.0006655400000000, -0.0001426400000000, -0.0002705200000000 ] - [ 0.0001427400000000, -0.0014177800000000, -0.0000433300000000 ] - [ -0.0012158100000000, -0.0006319600000000, 0.0008407000000000 ] - [ -0.0003639700000000, -0.0026787500000000, -0.0007046900000000 ] - [ 0.0013707000000000, 0.0031878100000000, -0.0018951100000000 ] - [ -0.0000687300000000, 0.0016792600000000, -0.0005580300000000 ] - [ -0.0019623800000000, 0.0011685600000000, 0.0006041800000000 ] - [ 0.0002634800000000, -0.0015814000000000, -0.0006746600000000 ] - [ -0.0024152700000000, 0.0005053600000000, 0.0049131200000000 ] - [ -0.0000228400000000, 0.0003846200000000, -0.0030275400000000 ] - [ 0.0260396300000000, -0.1732710200000000, -0.0107894600000000 ] - [ -0.0001491000000000, 0.0004500700000000, -0.0000319400000000 ] - [ 0.0001431300000000, 0.0005456000000000, 0.0001195600000000 ] - [ -0.0000970100000000, 0.0003150700000000, -0.0000009900000000 ] - [ -0.0060471700000000, 0.0110851300000000, 0.0002267100000000 ] - [ 0.0006398700000000, 0.0007934900000000, -0.0011191200000000 ] - [ 0.0001353100000000, 0.0011490400000000, 0.0013535100000000 ] - [ 0.0004024100000000, -0.0006269500000000, 0.0002879700000000 ] - [ 0.0011708000000000, -0.0011065300000000, 0.0010123300000000 ] - [ -0.0013750200000000, -0.0006312700000000, 0.0066730700000000 ] - [ 0.0011823600000000, 0.0025267900000000, 0.0016134900000000 ] - [ 0.0002178000000000, -0.0003033500000000, -0.0002934000000000 ] - [ 0.0000580500000000, 0.0006785000000000, 0.0000965500000000 ] - [ -0.0002051600000000, -0.0003740800000000, 0.0001185900000000 ] - [ 0.0066678900000000, 0.0238425900000000, 0.0076549700000000 ] - [ -0.0007196400000000, 0.0005930300000000, -0.0008626000000000 ] - [ 0.0000070800000000, -0.0001540600000000, 0.0000988200000000 ] - [ -0.0000632700000000, 0.0011751300000000, 0.0000034600000000 ] - [ 0.0005712800000000, -0.0000201100000000, 0.0000803600000000 ] - [ 0.0000309700000000, -0.0006142000000000, 0.0002168200000000 ] - [ 0.0006230500000000, -0.0016999700000000, -0.0002953500000000 ] - [ 0.0000540300000000, 0.0007378400000000, -0.0001000200000000 ] - [ 0.0008929500000000, 0.0008150000000000, -0.0004642800000000 ] - [ -0.0011638100000000, 0.0006411200000000, 0.0002499600000000 ] - [ -0.0003749000000000, -0.0000542000000000, 0.0006589700000000 ] - [ -0.0064888100000000, 0.0118920900000000, -0.0139446500000000 ] - [ -0.0001545500000000, 0.0003255200000000, 0.0002343300000000 ] - [ -0.0012655200000000, 0.0008862900000000, 0.0001930600000000 ] - [ 0.0010244700000000, -0.0019853700000000, -0.0004708700000000 ] - [ 0.0000735500000000, 0.0005299300000000, -0.0000079600000000 ] - [ -0.0001710200000000, -0.0013859300000000, -0.0005188400000000 ] - [ -0.0005131700000000, -0.0011273000000000, -0.0002281300000000 ] - [ -0.0003854000000000, -0.0003836700000000, 0.0004246600000000 ] - [ -0.0005902200000000, 0.0023148800000000, -0.0004856700000000 ] - [ 0.0002279800000000, 0.0008896200000000, -0.0000924000000000 ] - [ -0.0000896200000000, 0.0007532300000000, -0.0003436600000000 ] - [ -0.0003188000000000, -0.0001488800000000, -0.0007679900000000 ] - [ -0.0131515800000000, 0.0067784400000000, 0.0050753500000000 ] - [ -0.0003020300000000, 0.0001272500000000, -0.0000262700000000 ] - [ 0.0002634700000000, 0.0037356800000000, -0.0005911900000000 ] - [ 0.0044746200000000, 0.0051605800000000, -0.0037748300000000 ] - [ -0.0002620700000000, 0.0007832700000000, 0.0002809200000000 ] - [ 0.0038057000000000, -0.0014052400000000, 0.0017068400000000 ] - [ 0.0000806000000000, -0.0004089500000000, 0.0002716600000000 ] - [ 0.0011010100000000, 0.0001730700000000, -0.0006394000000000 ] - [ 0.0000663000000000, 0.0006798100000000, 0.0001400400000000 ] - [ -0.0006412000000000, -0.0006873800000000, 0.0003865700000000 ] - [ -0.0000262600000000, -0.0013827100000000, 0.0000108100000000 ] - [ 0.0072682800000000, 0.0255397900000000, 0.0094586000000000 ] - [ -0.0046218700000000, -0.0032798700000000, -0.0014847400000000 ] - [ 0.0002149100000000, 0.0010392100000000, -0.0002897000000000 ] - [ -0.0013577500000000, -0.0014852400000000, 0.0040934900000000 ] - [ 0.0026879600000000, 0.0029888000000000, -0.0018272000000000 ] - [ 0.0002338600000000, -0.0012944500000000, -0.0002531600000000 ] - [ 0.0010853200000000, -0.0004407400000000, 0.0012159700000000 ] - [ 0.0008397700000000, 0.0027759400000000, 0.0002353900000000 ] - [ -0.0001580100000000, -0.0002873300000000, -0.0000667700000000 ] - [ -0.0003650400000000, 0.0005763100000000, -0.0004311300000000 ] - [ 0.0004166100000000, -0.0034448400000000, -0.0000173000000000 ] - [ -0.0001978500000000, -0.0000072600000000, 0.0002109300000000 ] - [ 0.0003850800000000, -0.0013993200000000, -0.0008365400000000 ] - [ -0.0002373000000000, 0.0014886400000000, -0.0018565100000000 ] - [ 0.0014053000000000, -0.0000680400000000, 0.0007341900000000 ]- atom: 14 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034117200000000, 0.0048178100000000, -0.0021678000000000 ] - [ -0.0001531500000000, 0.0000235800000000, 0.0001784500000000 ] - [ 0.0206609600000000, -0.0829150100000000, 0.0031275600000000 ] - [ -0.0007610500000000, 0.0000618200000000, 0.0001625800000000 ] - [ -0.0000559400000000, 0.0013132700000000, 0.0001376200000000 ] - [ 0.0011045700000000, 0.0005460000000000, -0.0009255800000000 ] - [ 0.0002610100000000, 0.0027770600000000, 0.0007976000000000 ] - [ -0.0014521000000000, -0.0030767700000000, 0.0019746200000000 ] - [ 0.0001826400000000, -0.0015777000000000, 0.0004730300000000 ] - [ 0.0018640900000000, -0.0012847300000000, -0.0006947900000000 ] - [ -0.0001758800000000, 0.0016892000000000, 0.0005721700000000 ] - [ 0.0025223000000000, -0.0006266000000000, -0.0048468500000000 ] - [ 0.0001789200000000, -0.0003214700000000, 0.0027613400000000 ] - [ -0.0228016400000000, 0.1682862200000000, 0.0120809300000000 ] - [ 0.0001392200000000, -0.0003568700000000, -0.0000408300000000 ] - [ -0.0002348400000000, -0.0006170800000000, -0.0001058300000000 ] - [ -0.0000884700000000, -0.0002475400000000, -0.0000379400000000 ] - [ 0.0063347100000000, -0.0113431000000000, -0.0002956100000000 ] - [ -0.0006754100000000, -0.0005973900000000, 0.0010564600000000 ] - [ -0.0002020900000000, -0.0011803000000000, -0.0011520600000000 ] - [ -0.0003375600000000, 0.0006637300000000, -0.0000990200000000 ] - [ -0.0012097800000000, 0.0009129200000000, -0.0009521800000000 ] - [ 0.0014372900000000, 0.0006261400000000, -0.0068584300000000 ] - [ -0.0011507100000000, -0.0027157400000000, -0.0016897900000000 ] - [ -0.0001797600000000, 0.0004895500000000, 0.0003583100000000 ] - [ -0.0001222800000000, -0.0006391500000000, -0.0002833600000000 ] - [ 0.0003873100000000, 0.0004328200000000, -0.0000752400000000 ] - [ -0.0067450800000000, -0.0234304000000000, -0.0074628300000000 ] - [ 0.0007709500000000, -0.0008692200000000, 0.0010268500000000 ] - [ 0.0000000000000000, 0.0002434400000000, -0.0000227500000000 ] - [ -0.0002185100000000, -0.0010165900000000, 0.0000435300000000 ] - [ -0.0002884600000000, -0.0001235700000000, -0.0000376500000000 ] - [ 0.0001256900000000, 0.0005648300000000, 0.0000617200000000 ] - [ -0.0003382000000000, 0.0018486600000000, 0.0002496700000000 ] - [ -0.0002138100000000, -0.0007827900000000, -0.0001821400000000 ] - [ -0.0010467400000000, -0.0007672100000000, 0.0007418700000000 ] - [ 0.0008846800000000, -0.0007987200000000, -0.0002970200000000 ] - [ 0.0004249700000000, 0.0003339900000000, -0.0008194400000000 ] - [ 0.0063437500000000, -0.0120755300000000, 0.0136431700000000 ] - [ 0.0001084300000000, -0.0000409500000000, -0.0000793900000000 ] - [ 0.0015107200000000, -0.0008617900000000, -0.0001036200000000 ] - [ -0.0009237200000000, 0.0022190400000000, 0.0004887500000000 ] - [ -0.0000529700000000, -0.0004356900000000, 0.0002303000000000 ] - [ 0.0001505000000000, 0.0012949500000000, 0.0007456100000000 ] - [ 0.0006008000000000, 0.0009005400000000, 0.0002014700000000 ] - [ 0.0003658500000000, 0.0004840300000000, -0.0006414200000000 ] - [ 0.0004972400000000, -0.0025390200000000, 0.0005037800000000 ] - [ -0.0003213200000000, -0.0006669300000000, 0.0000689600000000 ] - [ 0.0001106500000000, -0.0008444800000000, 0.0001173800000000 ] - [ 0.0005496700000000, 0.0001267400000000, 0.0006745400000000 ] - [ 0.0128273800000000, -0.0067481400000000, -0.0051414000000000 ] - [ 0.0000709500000000, -0.0001435100000000, 0.0001171900000000 ] - [ -0.0002609900000000, -0.0038151000000000, 0.0006706200000000 ] - [ -0.0044638000000000, -0.0052206300000000, 0.0037206400000000 ] - [ 0.0001809000000000, -0.0007040600000000, -0.0002845800000000 ] - [ -0.0036881400000000, 0.0013546100000000, -0.0017046100000000 ] - [ -0.0000104700000000, 0.0004214700000000, -0.0001730000000000 ] - [ -0.0011674900000000, -0.0001908500000000, 0.0007279400000000 ] - [ -0.0001407800000000, -0.0006680100000000, -0.0002310400000000 ] - [ 0.0007188200000000, 0.0007659600000000, -0.0003747900000000 ] - [ 0.0000604800000000, 0.0013524100000000, 0.0000194000000000 ] - [ -0.0081218800000000, -0.0271909800000000, -0.0104651500000000 ] - [ 0.0046178900000000, 0.0033195100000000, 0.0014422100000000 ] - [ -0.0002433000000000, -0.0010643100000000, 0.0002523900000000 ] - [ 0.0013225400000000, 0.0015261000000000, -0.0041196700000000 ] - [ -0.0026610300000000, -0.0030061900000000, 0.0017950000000000 ] - [ -0.0002673700000000, 0.0012623200000000, 0.0002903000000000 ] - [ -0.0010550300000000, 0.0004606300000000, -0.0011840300000000 ] - [ -0.0007587900000000, -0.0028567000000000, -0.0001594300000000 ] - [ 0.0000809200000000, 0.0003672600000000, 0.0001429100000000 ] - [ 0.0004411100000000, -0.0004992500000000, 0.0003516300000000 ] - [ -0.0004850900000000, 0.0033678500000000, -0.0000636100000000 ] - [ 0.0001048000000000, 0.0000983200000000, -0.0003054300000000 ] - [ -0.0002933400000000, 0.0013044000000000, 0.0007507000000000 ] - [ 0.0001441300000000, -0.0015650900000000, 0.0019594100000000 ] - [ -0.0013081500000000, 0.0001680300000000, -0.0006403800000000 ]- atom: 14 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002653100000000, -0.0003385000000000, 0.0012086700000000 ] - [ 0.0000663000000000, -0.0001724500000000, -0.0004530800000000 ] - [ 0.0025260200000000, -0.0054236500000000, 0.0203407600000000 ] - [ -0.0002702000000000, -0.0000688000000000, -0.0012905200000000 ] - [ 0.0000957900000000, -0.0004230800000000, 0.0003062700000000 ] - [ 0.0004182400000000, 0.0000672700000000, 0.0005485000000000 ] - [ -0.0006506600000000, -0.0000837300000000, -0.0004564700000000 ] - [ 0.0023098600000000, 0.0010063900000000, -0.0038073100000000 ] - [ -0.0006467100000000, -0.0000854500000000, -0.0009562300000000 ] - [ -0.0019814000000000, 0.0000113100000000, 0.0016162400000000 ] - [ 0.0000960900000000, -0.0000246300000000, -0.0008885300000000 ] - [ 0.0023559800000000, 0.0026642700000000, -0.0008297200000000 ] - [ -0.0000022800000000, -0.0025691600000000, 0.0027109100000000 ] - [ -0.0101804800000000, -0.0110298800000000, -0.0425182400000000 ] - [ 0.0000420700000000, 0.0000384300000000, 0.0002740600000000 ] - [ 0.0000608400000000, 0.0001185200000000, -0.0000399500000000 ] - [ -0.0001652000000000, 0.0000811500000000, 0.0002382200000000 ] - [ -0.0007976500000000, 0.0014039600000000, -0.0019882700000000 ] - [ -0.0005132300000000, -0.0005546600000000, 0.0004797200000000 ] - [ -0.0000105900000000, 0.0003841100000000, 0.0005435900000000 ] - [ 0.0004562800000000, -0.0001338000000000, 0.0000384300000000 ] - [ 0.0007373800000000, 0.0001318100000000, 0.0003359100000000 ] - [ -0.0017579500000000, 0.0035654600000000, 0.0086064900000000 ] - [ 0.0004465700000000, 0.0008510600000000, -0.0000685500000000 ] - [ -0.0001123900000000, -0.0000608500000000, 0.0000593300000000 ] - [ -0.0001127100000000, 0.0000496600000000, -0.0000543200000000 ] - [ 0.0001350200000000, -0.0000678400000000, 0.0004122400000000 ] - [ 0.0018311200000000, 0.0083197500000000, -0.0024118500000000 ] - [ 0.0002133700000000, -0.0004398300000000, -0.0003608800000000 ] - [ 0.0000010500000000, 0.0001003600000000, 0.0003549400000000 ] - [ -0.0000646400000000, -0.0000705100000000, 0.0005079400000000 ] - [ 0.0004944200000000, 0.0002624400000000, -0.0004266100000000 ] - [ 0.0000879500000000, -0.0000298600000000, 0.0002151900000000 ] - [ -0.0001210600000000, -0.0005314900000000, 0.0013956500000000 ] - [ 0.0002266800000000, 0.0000240900000000, -0.0001763400000000 ] - [ -0.0006789900000000, -0.0003225000000000, 0.0000466900000000 ] - [ -0.0005645300000000, 0.0002574100000000, -0.0001494800000000 ] - [ -0.0002539500000000, 0.0004676600000000, 0.0008286100000000 ] - [ 0.0050476500000000, -0.0135469900000000, 0.0055904700000000 ] - [ -0.0000881200000000, 0.0002003900000000, 0.0002625100000000 ] - [ 0.0000932300000000, 0.0001417800000000, -0.0002731200000000 ] - [ -0.0014064500000000, -0.0003096000000000, 0.0008412800000000 ] - [ -0.0000540100000000, -0.0001433400000000, 0.0008223400000000 ] - [ -0.0001108800000000, -0.0004779400000000, -0.0009444500000000 ] - [ 0.0007382700000000, -0.0002696300000000, 0.0005870600000000 ] - [ -0.0002380100000000, 0.0003929600000000, 0.0021437000000000 ] - [ 0.0001800300000000, -0.0008429400000000, 0.0003297100000000 ] - [ -0.0001454600000000, 0.0000785700000000, -0.0001293500000000 ] - [ -0.0000111400000000, 0.0001193800000000, -0.0004615000000000 ] - [ 0.0005621100000000, -0.0001106800000000, 0.0009880400000000 ] - [ -0.0063442200000000, 0.0058598900000000, -0.0021190400000000 ] - [ -0.0000250400000000, -0.0000265100000000, 0.0004154700000000 ] - [ 0.0000924700000000, 0.0005938300000000, -0.0003594600000000 ] - [ -0.0010289500000000, -0.0019352400000000, -0.0014299500000000 ] - [ -0.0000807300000000, 0.0001193300000000, 0.0003127100000000 ] - [ 0.0045023000000000, 0.0010268800000000, 0.0005432200000000 ] - [ 0.0001180900000000, 0.0000182500000000, 0.0007896500000000 ] - [ 0.0001118200000000, -0.0000461900000000, -0.0006812000000000 ] - [ 0.0001180500000000, 0.0000687800000000, 0.0005420900000000 ] - [ -0.0010926700000000, -0.0001111500000000, 0.0005539000000000 ] - [ 0.0001487400000000, 0.0001067200000000, -0.0007534700000000 ] - [ 0.0053994300000000, 0.0118785700000000, 0.0147563300000000 ] - [ -0.0012542600000000, -0.0010728700000000, 0.0002997400000000 ] - [ 0.0003148800000000, 0.0002564300000000, -0.0008063400000000 ] - [ 0.0007198700000000, 0.0017149100000000, -0.0025251400000000 ] - [ 0.0020128000000000, -0.0001927400000000, -0.0001713100000000 ] - [ -0.0001231600000000, -0.0002072600000000, 0.0003442900000000 ] - [ -0.0010225600000000, 0.0008358800000000, -0.0017001200000000 ] - [ -0.0004019100000000, 0.0002568500000000, 0.0019593600000000 ] - [ -0.0000727900000000, 0.0000008900000000, -0.0003079700000000 ] - [ -0.0004102600000000, -0.0000824000000000, -0.0013672300000000 ] - [ 0.0000401200000000, -0.0003066100000000, 0.0005779900000000 ] - [ 0.0000733500000000, 0.0001971900000000, 0.0000912600000000 ] - [ 0.0004060100000000, -0.0006276300000000, -0.0003088700000000 ] - [ -0.0002294300000000, -0.0012274000000000, -0.0030935500000000 ] - [ -0.0005209200000000, 0.0002952100000000, 0.0004889600000000 ]- atom: 14 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003560700000000, 0.0004261300000000, -0.0010894500000000 ] - [ 0.0000285400000000, 0.0000882800000000, 0.0005614100000000 ] - [ -0.0022641600000000, 0.0050703700000000, -0.0202907500000000 ] - [ 0.0001750700000000, -0.0000190000000000, 0.0011834900000000 ] - [ -0.0000098800000000, 0.0003176700000000, -0.0002087800000000 ] - [ -0.0005229500000000, -0.0001613100000000, -0.0006398600000000 ] - [ 0.0005432900000000, 0.0001828300000000, 0.0005410300000000 ] - [ -0.0024108000000000, -0.0009131700000000, 0.0039132600000000 ] - [ 0.0007495200000000, 0.0001742700000000, 0.0008698600000000 ] - [ 0.0018898100000000, -0.0001243600000000, -0.0017135000000000 ] - [ -0.0000091600000000, 0.0001360700000000, 0.0007977900000000 ] - [ -0.0022234900000000, -0.0027370300000000, 0.0009284000000000 ] - [ 0.0001432900000000, 0.0025724400000000, -0.0029499800000000 ] - [ 0.0102645900000000, 0.0118408900000000, 0.0424957100000000 ] - [ -0.0000489300000000, 0.0000471200000000, -0.0003462800000000 ] - [ -0.0001485100000000, -0.0001919000000000, 0.0000493900000000 ] - [ -0.0000245600000000, -0.0000127300000000, -0.0002734000000000 ] - [ 0.0009774000000000, -0.0014536300000000, 0.0019564200000000 ] - [ 0.0004772600000000, 0.0007466900000000, -0.0005518400000000 ] - [ -0.0000629900000000, -0.0004177100000000, -0.0003527400000000 ] - [ -0.0003848100000000, 0.0001668800000000, 0.0001583600000000 ] - [ -0.0007738400000000, -0.0003144600000000, -0.0002748300000000 ] - [ 0.0018507700000000, -0.0036894300000000, -0.0089580000000000 ] - [ -0.0004126400000000, -0.0010445200000000, 0.0000024400000000 ] - [ 0.0001466500000000, 0.0002582300000000, 0.0000156500000000 ] - [ 0.0000453000000000, -0.0000164600000000, -0.0001398900000000 ] - [ 0.0000545700000000, 0.0001333600000000, -0.0003706000000000 ] - [ -0.0020337400000000, -0.0084210000000000, 0.0023822600000000 ] - [ -0.0001660300000000, 0.0001503000000000, 0.0005031800000000 ] - [ 0.0000045200000000, -0.0000232300000000, -0.0002775900000000 ] - [ -0.0002205800000000, 0.0002097400000000, -0.0004615500000000 ] - [ -0.0002098800000000, -0.0004068000000000, 0.0004733800000000 ] - [ 0.0000648000000000, -0.0000175800000000, 0.0000660400000000 ] - [ 0.0004067700000000, 0.0006832200000000, -0.0014391000000000 ] - [ -0.0003749300000000, -0.0000710800000000, -0.0001056900000000 ] - [ 0.0005305400000000, 0.0003693000000000, 0.0002410600000000 ] - [ 0.0002884400000000, -0.0004076400000000, 0.0001022900000000 ] - [ 0.0003011700000000, -0.0001818900000000, -0.0009819600000000 ] - [ -0.0051620800000000, 0.0134177100000000, -0.0057655300000000 ] - [ 0.0000432900000000, 0.0000823800000000, -0.0001117600000000 ] - [ 0.0001294500000000, -0.0001216400000000, 0.0003692100000000 ] - [ 0.0014866300000000, 0.0005264300000000, -0.0008141400000000 ] - [ 0.0000746700000000, 0.0002420300000000, -0.0006069100000000 ] - [ 0.0000930200000000, 0.0003859200000000, 0.0011668700000000 ] - [ -0.0006356900000000, 0.0000459800000000, -0.0006075500000000 ] - [ 0.0002223100000000, -0.0002933500000000, -0.0023591100000000 ] - [ -0.0002747300000000, 0.0006221100000000, -0.0003050900000000 ] - [ 0.0000474400000000, 0.0001345400000000, 0.0001092500000000 ] - [ 0.0000337800000000, -0.0002166000000000, 0.0002442200000000 ] - [ -0.0003400900000000, 0.0000913600000000, -0.0010784600000000 ] - [ 0.0061431500000000, -0.0058549000000000, 0.0019574300000000 ] - [ -0.0001960500000000, 0.0000039600000000, -0.0003192100000000 ] - [ -0.0000986500000000, -0.0006698800000000, 0.0004369600000000 ] - [ 0.0011016100000000, 0.0019294800000000, 0.0013281000000000 ] - [ 0.0000077400000000, -0.0000436100000000, -0.0003182400000000 ] - [ -0.0044409900000000, -0.0011050300000000, -0.0005431000000000 ] - [ -0.0000437400000000, -0.0000059800000000, -0.0006956500000000 ] - [ -0.0001875200000000, 0.0000369200000000, 0.0007694300000000 ] - [ -0.0001926200000000, -0.0000647400000000, -0.0006199100000000 ] - [ 0.0011721800000000, 0.0001891900000000, -0.0005477700000000 ] - [ -0.0001149800000000, -0.0001362100000000, 0.0007891600000000 ] - [ -0.0056038600000000, -0.0123031400000000, -0.0147623700000000 ] - [ 0.0013002500000000, 0.0011096900000000, -0.0003217500000000 ] - [ -0.0003510600000000, -0.0002901900000000, 0.0007694800000000 ] - [ -0.0007458200000000, -0.0016855300000000, 0.0024773900000000 ] - [ -0.0019900700000000, 0.0001500200000000, 0.0001552500000000 ] - [ 0.0000912700000000, 0.0001775700000000, -0.0003106400000000 ] - [ 0.0010411900000000, -0.0007936500000000, 0.0017338800000000 ] - [ 0.0004682100000000, -0.0003357800000000, -0.0018716800000000 ] - [ -0.0000031800000000, 0.0000747600000000, 0.0003853800000000 ] - [ 0.0004918000000000, 0.0001595800000000, 0.0012907300000000 ] - [ -0.0001179900000000, 0.0002366400000000, -0.0006532100000000 ] - [ -0.0001685900000000, -0.0001018500000000, -0.0001816700000000 ] - [ -0.0003133000000000, 0.0005387400000000, 0.0002137500000000 ] - [ 0.0001372600000000, 0.0011177700000000, 0.0031801200000000 ] - [ 0.0006114200000000, -0.0001995300000000, -0.0003984800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009737100000000, -0.0002991900000000, -0.0005149700000000 ] - [ 0.0483216800000000, -0.0252259000000000, -0.0189965600000000 ] - [ -0.0004162600000000, 0.0001300800000000, -0.0000226900000000 ] - [ -0.0001426200000000, 0.0026203300000000, -0.0003040900000000 ] - [ 0.0027993900000000, 0.0007782300000000, 0.0014218000000000 ] - [ -0.0004850000000000, -0.0005128000000000, 0.0003250000000000 ] - [ -0.0002146400000000, 0.0015143000000000, -0.0050725300000000 ] - [ -0.0015147900000000, 0.0007367200000000, 0.0006177000000000 ] - [ 0.0006153400000000, 0.0010027700000000, -0.0007071500000000 ] - [ 0.0010357800000000, 0.0000760700000000, 0.0003580900000000 ] - [ -0.0030237400000000, -0.0005286200000000, -0.0003919400000000 ] - [ -0.0023721100000000, -0.0034840900000000, 0.0026856000000000 ] - [ 0.0021179000000000, 0.0005407100000000, 0.0000114200000000 ] - [ 0.0003256800000000, -0.0000467200000000, -0.0001076600000000 ] - [ -0.0001629300000000, -0.0061490000000000, 0.0008512900000000 ] - [ -0.0010512300000000, 0.0001886100000000, 0.0005028400000000 ] - [ -0.1214630100000000, 0.0659625100000000, 0.0433077000000000 ] - [ 0.0008590800000000, -0.0001608800000000, 0.0000879800000000 ] - [ 0.0079186100000000, 0.0050587300000000, -0.0075066900000000 ] - [ 0.0008563500000000, 0.0000492400000000, 0.0000973700000000 ] - [ -0.0005831900000000, -0.0002686000000000, -0.0004578300000000 ] - [ 0.0000924700000000, -0.0004138900000000, 0.0002964100000000 ] - [ 0.0008321000000000, 0.0001344800000000, -0.0004143300000000 ] - [ 0.0006856700000000, 0.0004554800000000, 0.0011417800000000 ] - [ -0.0001305500000000, 0.0000965700000000, -0.0001406200000000 ] - [ -0.0020349600000000, -0.0030106200000000, -0.0050155700000000 ] - [ -0.0009580200000000, -0.0011393500000000, 0.0003982600000000 ] - [ 0.0002809400000000, -0.0000102300000000, 0.0000693700000000 ] - [ 0.0006780500000000, 0.0000386000000000, 0.0013651200000000 ] - [ -0.0033983900000000, -0.0067410700000000, -0.0019150300000000 ] - [ 0.0023935600000000, 0.0013401100000000, 0.0003211200000000 ] - [ -0.0006124700000000, -0.0001821900000000, -0.0003904000000000 ] - [ -0.0007225000000000, -0.0003255200000000, 0.0004777900000000 ] - [ 0.0006806900000000, -0.0003921700000000, -0.0000551300000000 ] - [ -0.0016899200000000, -0.0001312600000000, 0.0013209500000000 ] - [ 0.0004824900000000, 0.0001575300000000, 0.0001226000000000 ] - [ -0.0005780200000000, -0.0005833100000000, -0.0003255800000000 ] - [ -0.0000264100000000, -0.0004117700000000, -0.0003673300000000 ] - [ 0.0002042700000000, -0.0003020000000000, -0.0000134100000000 ] - [ 0.0024387100000000, -0.0022728200000000, -0.0123230900000000 ] - [ 0.0002946100000000, 0.0001548500000000, -0.0005199900000000 ] - [ -0.0001554600000000, 0.0013177000000000, -0.0004572900000000 ] - [ 0.0009798000000000, 0.0000627500000000, 0.0001889600000000 ] - [ -0.0003806800000000, -0.0001914500000000, -0.0001193200000000 ] - [ 0.0002203000000000, -0.0012980100000000, 0.0007995000000000 ] - [ 0.0016488900000000, -0.0008472500000000, -0.0004458400000000 ] - [ 0.0006286100000000, -0.0010763300000000, 0.0007728200000000 ] - [ -0.0001610000000000, 0.0009912800000000, -0.0006544200000000 ] - [ -0.0007564600000000, 0.0001686200000000, -0.0008058900000000 ] - [ 0.0005928500000000, -0.0004847700000000, 0.0002028100000000 ] - [ 0.0000492800000000, -0.0000520800000000, -0.0002399700000000 ] - [ 0.0296346800000000, -0.0112937400000000, 0.0020433200000000 ] - [ 0.0004352700000000, 0.0002589900000000, 0.0000785000000000 ] - [ 0.0004840700000000, 0.0004494800000000, -0.0012960400000000 ] - [ 0.0025882300000000, -0.0009125500000000, -0.0004863900000000 ] - [ -0.0003581000000000, 0.0001224200000000, 0.0001265000000000 ] - [ -0.0000215800000000, -0.0002370900000000, 0.0002450500000000 ] - [ 0.0000084200000000, 0.0000628700000000, -0.0001459000000000 ] - [ 0.0088264700000000, -0.0013829900000000, 0.0067838400000000 ] - [ 0.0007412400000000, -0.0006146800000000, -0.0003724000000000 ] - [ 0.0273171300000000, -0.0112678100000000, -0.0065274900000000 ] - [ -0.0009546000000000, -0.0005563000000000, 0.0002538800000000 ] - [ -0.0004003200000000, -0.0000944500000000, -0.0001545700000000 ] - [ 0.0005952400000000, 0.0021308300000000, 0.0006961000000000 ] - [ -0.0013247800000000, 0.0005758600000000, -0.0001109700000000 ] - [ 0.0009294700000000, 0.0001816800000000, 0.0003439300000000 ] - [ 0.0028162900000000, -0.0017723800000000, 0.0025336700000000 ] - [ -0.0057821600000000, 0.0016187300000000, -0.0033116500000000 ] - [ -0.0001040000000000, 0.0002007100000000, 0.0001848100000000 ] - [ 0.0010810200000000, -0.0018747900000000, -0.0002338200000000 ] - [ -0.0002310100000000, -0.0023131700000000, -0.0010675300000000 ] - [ -0.0006326600000000, 0.0002346300000000, 0.0004665900000000 ] - [ 0.0027522500000000, -0.0004751600000000, -0.0002115100000000 ] - [ -0.0021843200000000, -0.0005563200000000, 0.0008048100000000 ] - [ -0.0007540500000000, 0.0001073600000000, -0.0000207900000000 ] - [ 0.0005127600000000, 0.0003735000000000, -0.0000809400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008702700000000, 0.0003853900000000, 0.0006288500000000 ] - [ -0.0498769300000000, 0.0270947000000000, 0.0205944200000000 ] - [ 0.0005123600000000, -0.0000444900000000, -0.0000854600000000 ] - [ 0.0000549900000000, -0.0027077000000000, 0.0001944100000000 ] - [ -0.0027157600000000, -0.0008941300000000, -0.0013358900000000 ] - [ 0.0003712800000000, 0.0004169400000000, -0.0004113400000000 ] - [ 0.0001271800000000, -0.0014047200000000, 0.0051192000000000 ] - [ 0.0014222500000000, -0.0006357500000000, -0.0005303900000000 ] - [ -0.0005158400000000, -0.0009096200000000, 0.0006147500000000 ] - [ -0.0011146700000000, -0.0001851300000000, -0.0004504200000000 ] - [ 0.0031008500000000, 0.0006488900000000, 0.0002999200000000 ] - [ 0.0024795400000000, 0.0033666700000000, -0.0025823600000000 ] - [ -0.0019638200000000, -0.0004861100000000, -0.0002954100000000 ] - [ -0.0003190100000000, -0.0000376900000000, 0.0000354800000000 ] - [ 0.0001262500000000, 0.0062314100000000, -0.0009228800000000 ] - [ 0.0009652600000000, -0.0002583500000000, -0.0004895000000000 ] - [ 0.1215530500000000, -0.0669169500000000, -0.0442064000000000 ] - [ -0.0006684300000000, 0.0000948200000000, -0.0001244700000000 ] - [ -0.0078384000000000, -0.0047983300000000, 0.0073147800000000 ] - [ -0.0009224600000000, -0.0000867100000000, 0.0000929700000000 ] - [ 0.0006484100000000, 0.0003004900000000, 0.0006416700000000 ] - [ -0.0001282600000000, 0.0002266400000000, -0.0002324600000000 ] - [ -0.0007629200000000, -0.0001693900000000, 0.0002265100000000 ] - [ -0.0006499700000000, -0.0006429200000000, -0.0011987100000000 ] - [ 0.0001682200000000, 0.0000951100000000, 0.0002087600000000 ] - [ 0.0019354200000000, 0.0030553100000000, 0.0048377100000000 ] - [ 0.0011388300000000, 0.0011954400000000, -0.0003566200000000 ] - [ -0.0004700000000000, -0.0000546600000000, -0.0000304100000000 ] - [ -0.0006268200000000, -0.0003240300000000, -0.0012222200000000 ] - [ 0.0034828900000000, 0.0066690200000000, 0.0019506200000000 ] - [ -0.0026804100000000, -0.0011999000000000, -0.0002777000000000 ] - [ 0.0008915900000000, 0.0000311800000000, 0.0004363800000000 ] - [ 0.0008782000000000, 0.0002723400000000, -0.0001941200000000 ] - [ -0.0003947100000000, 0.0005426400000000, 0.0000092400000000 ] - [ 0.0015194800000000, 0.0000843600000000, -0.0016019700000000 ] - [ -0.0006302700000000, -0.0001097000000000, 0.0001612600000000 ] - [ 0.0002972200000000, 0.0004341500000000, 0.0002800400000000 ] - [ 0.0000717400000000, 0.0006945000000000, 0.0002136800000000 ] - [ -0.0002544300000000, 0.0000191100000000, -0.0001367500000000 ] - [ -0.0024282200000000, 0.0025842900000000, 0.0125120400000000 ] - [ -0.0000611100000000, -0.0001338300000000, 0.0006108200000000 ] - [ 0.0002448000000000, -0.0010884900000000, 0.0004776700000000 ] - [ -0.0009562900000000, 0.0000285100000000, 0.0000308200000000 ] - [ 0.0003569200000000, 0.0000972500000000, 0.0003454200000000 ] - [ -0.0001204400000000, 0.0010780600000000, -0.0008256400000000 ] - [ -0.0016735100000000, 0.0009559300000000, 0.0002356400000000 ] - [ -0.0007228900000000, 0.0008452000000000, -0.0007440900000000 ] - [ 0.0000688300000000, -0.0007694600000000, 0.0006303300000000 ] - [ 0.0007771700000000, -0.0002624900000000, 0.0005868700000000 ] - [ -0.0003703900000000, 0.0004634300000000, -0.0002958300000000 ] - [ -0.0002716700000000, 0.0000722600000000, 0.0001444700000000 ] - [ -0.0305412300000000, 0.0115769100000000, -0.0019712800000000 ] - [ -0.0004365500000000, -0.0003354100000000, -0.0000018300000000 ] - [ -0.0004121800000000, -0.0004550500000000, 0.0012013500000000 ] - [ -0.0026553900000000, 0.0009786300000000, 0.0004753800000000 ] - [ 0.0004382600000000, -0.0001947700000000, -0.0001345900000000 ] - [ 0.0000981900000000, 0.0002446700000000, -0.0001463000000000 ] - [ -0.0000786200000000, -0.0000712900000000, 0.0002340700000000 ] - [ -0.0087339600000000, 0.0013614400000000, -0.0067521600000000 ] - [ -0.0006554200000000, 0.0006911500000000, 0.0003767300000000 ] - [ -0.0255667900000000, 0.0101201400000000, 0.0059291800000000 ] - [ 0.0009236700000000, 0.0005826400000000, -0.0002203900000000 ] - [ 0.0004228100000000, 0.0001274700000000, 0.0001238600000000 ] - [ -0.0006405000000000, -0.0021405200000000, -0.0007177200000000 ] - [ 0.0012930500000000, -0.0005402400000000, 0.0000743200000000 ] - [ -0.0008909500000000, -0.0002128800000000, -0.0003780900000000 ] - [ -0.0028466500000000, 0.0017370300000000, -0.0024843100000000 ] - [ 0.0058192700000000, -0.0015990800000000, 0.0033701900000000 ] - [ 0.0001763000000000, -0.0002764100000000, -0.0001068000000000 ] - [ -0.0011944200000000, 0.0019117100000000, 0.0003117600000000 ] - [ 0.0003245700000000, 0.0023806900000000, 0.0009887700000000 ] - [ 0.0005589200000000, -0.0003082600000000, -0.0005413000000000 ] - [ -0.0028439300000000, 0.0005755500000000, 0.0001009900000000 ] - [ 0.0022715200000000, 0.0004639600000000, -0.0009067100000000 ] - [ 0.0006601900000000, -0.0002024800000000, 0.0001158500000000 ] - [ -0.0004155400000000, -0.0002790900000000, 0.0001753600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002038800000000, 0.0007319600000000, 0.0001361100000000 ] - [ -0.0270246700000000, 0.0431893600000000, 0.0180569600000000 ] - [ 0.0001973800000000, -0.0004636100000000, -0.0001156500000000 ] - [ 0.0008797400000000, -0.0055834700000000, 0.0001817300000000 ] - [ -0.0015941800000000, -0.0014189100000000, -0.0027705900000000 ] - [ -0.0001992200000000, -0.0004846200000000, 0.0000782600000000 ] - [ 0.0008336600000000, 0.0008619000000000, 0.0013529700000000 ] - [ 0.0009179900000000, -0.0006500400000000, -0.0000738100000000 ] - [ 0.0005637700000000, -0.0016290500000000, 0.0006559900000000 ] - [ -0.0005840400000000, -0.0000611500000000, -0.0008805000000000 ] - [ 0.0010679800000000, 0.0009062000000000, 0.0002430600000000 ] - [ -0.0001345400000000, 0.0001992400000000, 0.0004356600000000 ] - [ -0.0000624100000000, -0.0000134100000000, -0.0002866900000000 ] - [ -0.0000755900000000, 0.0002368700000000, 0.0000110800000000 ] - [ -0.0044331100000000, 0.0111579100000000, -0.0014500100000000 ] - [ 0.0009327300000000, 0.0002705300000000, 0.0009206100000000 ] - [ 0.0669048600000000, -0.0813961200000000, -0.0354430600000000 ] - [ -0.0000347300000000, -0.0001985500000000, 0.0000051400000000 ] - [ 0.0018698700000000, -0.0019029600000000, -0.0013163500000000 ] - [ 0.0000078400000000, -0.0000139600000000, 0.0002693900000000 ] - [ 0.0003761400000000, 0.0006304200000000, 0.0012732500000000 ] - [ -0.0001597000000000, 0.0007033000000000, -0.0001917200000000 ] - [ -0.0001878700000000, -0.0000836600000000, 0.0001697100000000 ] - [ -0.0002695100000000, -0.0007109100000000, -0.0003748400000000 ] - [ 0.0000075500000000, 0.0009863300000000, -0.0000069200000000 ] - [ -0.0013132000000000, 0.0027296100000000, 0.0072806400000000 ] - [ 0.0012629600000000, 0.0028967000000000, -0.0005159800000000 ] - [ -0.0001173900000000, 0.0001817600000000, 0.0000885200000000 ] - [ -0.0001764900000000, -0.0005971300000000, -0.0003882400000000 ] - [ -0.0077861100000000, 0.0239282900000000, 0.0085095600000000 ] - [ -0.0009667800000000, -0.0010240200000000, -0.0001285100000000 ] - [ 0.0003521900000000, -0.0004560200000000, 0.0002512100000000 ] - [ 0.0001918900000000, 0.0009611900000000, -0.0003948900000000 ] - [ -0.0002017300000000, 0.0007763700000000, -0.0000542000000000 ] - [ -0.0001191200000000, -0.0007225100000000, -0.0011454100000000 ] - [ -0.0000709600000000, 0.0001045700000000, 0.0000583200000000 ] - [ -0.0000796900000000, 0.0010661100000000, 0.0004633500000000 ] - [ -0.0001997500000000, 0.0015713700000000, 0.0005987800000000 ] - [ -0.0001130800000000, 0.0001205700000000, -0.0001599900000000 ] - [ -0.0024870300000000, -0.0035074800000000, 0.0049175600000000 ] - [ 0.0000038100000000, -0.0004001800000000, 0.0002876900000000 ] - [ 0.0003634600000000, 0.0004259900000000, -0.0002649000000000 ] - [ -0.0001013500000000, 0.0000267000000000, -0.0000471000000000 ] - [ 0.0001543800000000, 0.0003214900000000, 0.0003203700000000 ] - [ -0.0003113400000000, 0.0004962300000000, -0.0004766900000000 ] - [ -0.0005144400000000, 0.0003378800000000, -0.0000292700000000 ] - [ -0.0004044200000000, -0.0000877200000000, -0.0002641800000000 ] - [ 0.0002702500000000, -0.0002698100000000, -0.0003314400000000 ] - [ 0.0003906300000000, -0.0005352700000000, 0.0009308900000000 ] - [ -0.0006946600000000, 0.0011318700000000, -0.0004891000000000 ] - [ -0.0002259900000000, 0.0003698700000000, 0.0000554900000000 ] - [ -0.0110014700000000, -0.0022006100000000, -0.0005530000000000 ] - [ -0.0000547800000000, -0.0004404800000000, 0.0001391900000000 ] - [ 0.0000629900000000, -0.0002741400000000, -0.0002095300000000 ] - [ -0.0016879800000000, 0.0000050000000000, 0.0003050000000000 ] - [ 0.0003710200000000, -0.0000165800000000, 0.0002925500000000 ] - [ -0.0003875900000000, 0.0017034900000000, -0.0003265000000000 ] - [ 0.0000421700000000, 0.0002652800000000, 0.0001377400000000 ] - [ -0.0018589800000000, -0.0021837400000000, -0.0014618900000000 ] - [ -0.0010573200000000, 0.0005527600000000, 0.0005306400000000 ] - [ -0.0094949000000000, 0.0134036000000000, 0.0033749500000000 ] - [ -0.0000131100000000, 0.0003582000000000, -0.0001579200000000 ] - [ -0.0004886100000000, -0.0004734000000000, -0.0004658900000000 ] - [ 0.0012165900000000, -0.0053723700000000, -0.0019803600000000 ] - [ 0.0005502600000000, -0.0006280800000000, 0.0002973400000000 ] - [ -0.0003871300000000, -0.0017564500000000, -0.0000541400000000 ] - [ -0.0011418800000000, 0.0022749200000000, -0.0008304800000000 ] - [ 0.0019725600000000, 0.0002039600000000, 0.0012931800000000 ] - [ 0.0002104100000000, -0.0003504800000000, -0.0001283400000000 ] - [ -0.0024996300000000, -0.0010937400000000, 0.0002164000000000 ] - [ -0.0022356200000000, -0.0007577400000000, -0.0006776600000000 ] - [ 0.0004546600000000, 0.0002002600000000, -0.0004068800000000 ] - [ -0.0005012300000000, 0.0021413000000000, 0.0005797400000000 ] - [ 0.0006613100000000, 0.0006741500000000, -0.0002603900000000 ] - [ 0.0001847500000000, -0.0006462500000000, 0.0000663600000000 ] - [ -0.0000263600000000, -0.0006988700000000, 0.0003276400000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003021600000000, -0.0006507500000000, -0.0000273200000000 ] - [ 0.0254390900000000, -0.0423251600000000, -0.0168404500000000 ] - [ -0.0001032600000000, 0.0005518900000000, 0.0000077100000000 ] - [ -0.0009923400000000, 0.0055246600000000, -0.0002834500000000 ] - [ 0.0016838300000000, 0.0013053500000000, 0.0028733400000000 ] - [ 0.0000953100000000, 0.0003824800000000, -0.0001700500000000 ] - [ -0.0009398800000000, -0.0007806800000000, -0.0012488900000000 ] - [ -0.0009984400000000, 0.0007656700000000, 0.0001721900000000 ] - [ -0.0004464800000000, 0.0017303700000000, -0.0007323400000000 ] - [ 0.0004952600000000, -0.0000387700000000, 0.0007802700000000 ] - [ -0.0009804300000000, -0.0008100200000000, -0.0003392700000000 ] - [ 0.0002493200000000, -0.0002740200000000, -0.0003605700000000 ] - [ 0.0002082600000000, 0.0000562900000000, 0.0000069800000000 ] - [ 0.0000827900000000, -0.0003250500000000, -0.0000825700000000 ] - [ 0.0045288400000000, -0.0112728600000000, 0.0014065600000000 ] - [ -0.0010238400000000, -0.0003398700000000, -0.0009146200000000 ] - [ -0.0659487800000000, 0.0805882400000000, 0.0343744700000000 ] - [ 0.0002240200000000, 0.0001310800000000, -0.0000411000000000 ] - [ -0.0019359000000000, 0.0020648000000000, 0.0012743400000000 ] - [ -0.0000824700000000, -0.0000162300000000, -0.0000753800000000 ] - [ -0.0003051500000000, -0.0006000500000000, -0.0010702600000000 ] - [ 0.0001198000000000, -0.0008927400000000, 0.0002530300000000 ] - [ 0.0002557600000000, 0.0000431800000000, -0.0003597500000000 ] - [ 0.0003052600000000, 0.0005189900000000, 0.0003033600000000 ] - [ 0.0000245100000000, -0.0007900700000000, 0.0000834300000000 ] - [ 0.0012716400000000, -0.0026943200000000, -0.0075411200000000 ] - [ -0.0010717700000000, -0.0028363800000000, 0.0005600900000000 ] - [ -0.0000726700000000, -0.0002465200000000, -0.0000492200000000 ] - [ 0.0002246000000000, 0.0003130400000000, 0.0005416600000000 ] - [ 0.0076055100000000, -0.0233457200000000, -0.0082352700000000 ] - [ 0.0006848400000000, 0.0011780300000000, 0.0001760300000000 ] - [ -0.0000711000000000, 0.0003011800000000, -0.0002069500000000 ] - [ -0.0000386700000000, -0.0010128700000000, 0.0006709700000000 ] - [ 0.0004876100000000, -0.0006320100000000, 0.0000080800000000 ] - [ -0.0000322500000000, 0.0006856900000000, 0.0008594100000000 ] - [ -0.0000807800000000, -0.0000541800000000, 0.0002255500000000 ] - [ -0.0001998200000000, -0.0012164400000000, -0.0005118900000000 ] - [ 0.0002540000000000, -0.0012963000000000, -0.0007623800000000 ] - [ 0.0000651300000000, -0.0004032300000000, 0.0000115700000000 ] - [ 0.0024942400000000, 0.0037390200000000, -0.0048632700000000 ] - [ 0.0002247900000000, 0.0004220400000000, -0.0001969000000000 ] - [ -0.0002629500000000, -0.0002171700000000, 0.0002869600000000 ] - [ 0.0001212100000000, 0.0000744700000000, 0.0002631300000000 ] - [ -0.0001741100000000, -0.0004185600000000, -0.0000942900000000 ] - [ 0.0004011300000000, -0.0007326000000000, 0.0004542600000000 ] - [ 0.0004976200000000, -0.0002470200000000, -0.0001890500000000 ] - [ 0.0003097900000000, -0.0001263800000000, 0.0002853100000000 ] - [ -0.0003653900000000, 0.0004960200000000, 0.0003110700000000 ] - [ -0.0003692000000000, 0.0004445400000000, -0.0011559800000000 ] - [ 0.0009340300000000, -0.0011588900000000, 0.0004017200000000 ] - [ 0.0000088900000000, -0.0003507400000000, -0.0001522800000000 ] - [ 0.0108513800000000, 0.0020849400000000, 0.0006657300000000 ] - [ 0.0000513700000000, 0.0003693500000000, -0.0000618900000000 ] - [ 0.0000088300000000, 0.0002628100000000, 0.0001303100000000 ] - [ 0.0016170200000000, 0.0000778100000000, -0.0003101900000000 ] - [ -0.0002831200000000, -0.0000604900000000, -0.0002994800000000 ] - [ 0.0004532000000000, -0.0016924000000000, 0.0004145400000000 ] - [ -0.0001147200000000, -0.0002732500000000, -0.0000490700000000 ] - [ 0.0017456400000000, 0.0022112500000000, 0.0013509100000000 ] - [ 0.0011240200000000, -0.0004822400000000, -0.0005227500000000 ] - [ 0.0100671300000000, -0.0136245400000000, -0.0035218700000000 ] - [ -0.0000173000000000, -0.0003218500000000, 0.0001911400000000 ] - [ 0.0005220600000000, 0.0005021400000000, 0.0004366400000000 ] - [ -0.0012330000000000, 0.0053308800000000, 0.0019285000000000 ] - [ -0.0005827900000000, 0.0006535300000000, -0.0003357700000000 ] - [ 0.0004155500000000, 0.0017320900000000, 0.0000271600000000 ] - [ 0.0011157800000000, -0.0023204000000000, 0.0008844300000000 ] - [ -0.0019531500000000, -0.0001634900000000, -0.0012669400000000 ] - [ -0.0001331200000000, 0.0002778500000000, 0.0002049100000000 ] - [ 0.0024005100000000, 0.0011115200000000, -0.0001384500000000 ] - [ 0.0023062600000000, 0.0008520100000000, 0.0006041400000000 ] - [ -0.0005309400000000, -0.0002805100000000, 0.0003305500000000 ] - [ 0.0003989600000000, -0.0020322100000000, -0.0007098300000000 ] - [ -0.0005703200000000, -0.0007717100000000, 0.0001701200000000 ] - [ -0.0002780600000000, 0.0005547500000000, 0.0000296100000000 ] - [ 0.0001195700000000, 0.0007906800000000, -0.0002393200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001535200000000, 0.0001601400000000, -0.0011846100000000 ] - [ -0.0194737700000000, 0.0173115200000000, 0.0322194500000000 ] - [ 0.0002170300000000, -0.0000105300000000, -0.0005823500000000 ] - [ -0.0002512000000000, -0.0004432500000000, 0.0008469900000000 ] - [ -0.0020743900000000, -0.0020906600000000, -0.0035044200000000 ] - [ 0.0004916000000000, 0.0008276300000000, -0.0006720100000000 ] - [ -0.0021911600000000, 0.0004738600000000, -0.0007283500000000 ] - [ 0.0006402400000000, -0.0001714600000000, 0.0004583900000000 ] - [ -0.0002014000000000, 0.0001603100000000, 0.0008014300000000 ] - [ -0.0004692700000000, -0.0005543100000000, -0.0015146200000000 ] - [ 0.0007607600000000, 0.0000805700000000, 0.0008349200000000 ] - [ 0.0016223100000000, 0.0020059600000000, -0.0016302700000000 ] - [ -0.0008103500000000, -0.0003979100000000, -0.0002005200000000 ] - [ -0.0000865700000000, -0.0000239500000000, 0.0002195800000000 ] - [ 0.0003838800000000, -0.0001958000000000, -0.0020100900000000 ] - [ 0.0011386800000000, 0.0007163800000000, 0.0006968200000000 ] - [ 0.0440019600000000, -0.0352105100000000, -0.0556575800000000 ] - [ -0.0000133900000000, -0.0000563100000000, 0.0004521100000000 ] - [ -0.0063527600000000, -0.0029260600000000, 0.0026762300000000 ] - [ -0.0000462100000000, 0.0000511600000000, -0.0000508700000000 ] - [ 0.0003225400000000, 0.0004125000000000, 0.0007600300000000 ] - [ 0.0000829400000000, 0.0000578700000000, -0.0000308800000000 ] - [ -0.0001044900000000, 0.0000849700000000, 0.0000128300000000 ] - [ 0.0004125700000000, 0.0001876300000000, 0.0005775300000000 ] - [ -0.0000491400000000, 0.0000290000000000, 0.0000355600000000 ] - [ -0.0019067000000000, 0.0063276600000000, 0.0077221800000000 ] - [ 0.0004721500000000, 0.0005713200000000, -0.0003070000000000 ] - [ -0.0001450800000000, 0.0000362700000000, 0.0001981700000000 ] - [ 0.0004831300000000, -0.0001535900000000, 0.0004763800000000 ] - [ -0.0018861400000000, 0.0075623900000000, -0.0023938600000000 ] - [ -0.0004039400000000, -0.0000378700000000, -0.0004749300000000 ] - [ 0.0004695600000000, 0.0003418000000000, 0.0016709800000000 ] - [ 0.0003860600000000, -0.0003434200000000, -0.0002148700000000 ] - [ -0.0000272400000000, 0.0002457800000000, -0.0001777600000000 ] - [ 0.0014118800000000, -0.0010020500000000, 0.0016422900000000 ] - [ -0.0003250800000000, -0.0001846400000000, 0.0001988900000000 ] - [ -0.0000472200000000, 0.0009864200000000, 0.0006808000000000 ] - [ 0.0000127300000000, 0.0002250100000000, -0.0006336700000000 ] - [ -0.0000383500000000, -0.0002184700000000, 0.0002316100000000 ] - [ -0.0118788300000000, 0.0046210400000000, 0.0155550100000000 ] - [ -0.0002491600000000, -0.0000212900000000, 0.0016508500000000 ] - [ -0.0000840500000000, -0.0007747100000000, 0.0001523200000000 ] - [ -0.0001041000000000, 0.0000964000000000, -0.0004092300000000 ] - [ 0.0000052800000000, 0.0000417100000000, 0.0009452100000000 ] - [ 0.0001990300000000, -0.0002640300000000, -0.0003779200000000 ] - [ -0.0001994300000000, 0.0000072600000000, -0.0005869900000000 ] - [ 0.0003885900000000, -0.0006070400000000, 0.0001235100000000 ] - [ -0.0005779100000000, -0.0012253200000000, 0.0008151300000000 ] - [ 0.0003484900000000, -0.0003824600000000, 0.0021305400000000 ] - [ 0.0000606100000000, 0.0000556000000000, -0.0003205500000000 ] - [ -0.0003466400000000, 0.0000692100000000, 0.0002631700000000 ] - [ 0.0008623900000000, -0.0004476400000000, -0.0058624000000000 ] - [ -0.0000426500000000, -0.0001351000000000, 0.0004300000000000 ] - [ -0.0003624300000000, -0.0002673900000000, 0.0011186900000000 ] - [ -0.0012029400000000, 0.0004675700000000, -0.0004651800000000 ] - [ 0.0002427400000000, 0.0000937200000000, 0.0004200900000000 ] - [ -0.0001137100000000, 0.0003022700000000, -0.0005963800000000 ] - [ -0.0000698700000000, -0.0000934200000000, 0.0007006200000000 ] - [ 0.0035887600000000, -0.0006761600000000, -0.0006838600000000 ] - [ -0.0006218500000000, 0.0005353400000000, 0.0000127900000000 ] - [ -0.0056057900000000, 0.0033111900000000, 0.0097197200000000 ] - [ 0.0000694900000000, -0.0000765500000000, -0.0010812700000000 ] - [ -0.0005232500000000, -0.0003559200000000, -0.0006637800000000 ] - [ 0.0003081700000000, -0.0018834900000000, -0.0001294700000000 ] - [ 0.0000631600000000, 0.0002202900000000, 0.0001874700000000 ] - [ 0.0000718200000000, -0.0000708700000000, -0.0002161500000000 ] - [ -0.0008066700000000, 0.0016788200000000, -0.0059221400000000 ] - [ 0.0003753300000000, 0.0001205600000000, 0.0011128100000000 ] - [ 0.0000698600000000, -0.0001527700000000, -0.0005674000000000 ] - [ -0.0003681700000000, 0.0000154600000000, 0.0019635200000000 ] - [ -0.0008623900000000, -0.0005191000000000, 0.0009298300000000 ] - [ 0.0005408800000000, -0.0001704400000000, -0.0009796700000000 ] - [ -0.0008462400000000, 0.0012377900000000, -0.0005689900000000 ] - [ 0.0010889900000000, 0.0001903300000000, -0.0000655100000000 ] - [ 0.0001043400000000, -0.0000510100000000, 0.0002796500000000 ] - [ -0.0000815800000000, 0.0002747600000000, -0.0004585600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002410900000000, -0.0000743300000000, 0.0012908500000000 ] - [ 0.0187430900000000, -0.0166668300000000, -0.0319613300000000 ] - [ -0.0001230200000000, 0.0000964500000000, 0.0004761900000000 ] - [ 0.0001622000000000, 0.0003413600000000, -0.0009614000000000 ] - [ 0.0021782500000000, 0.0019982100000000, 0.0036108000000000 ] - [ -0.0005959800000000, -0.0009179800000000, 0.0005892700000000 ] - [ 0.0020730200000000, -0.0003812600000000, 0.0008390900000000 ] - [ -0.0007250100000000, 0.0002806000000000, -0.0003576700000000 ] - [ 0.0003144900000000, -0.0000650500000000, -0.0008986000000000 ] - [ 0.0003793800000000, 0.0004352900000000, 0.0014272500000000 ] - [ -0.0006749700000000, 0.0000229500000000, -0.0009348200000000 ] - [ -0.0015192200000000, -0.0021041800000000, 0.0017148200000000 ] - [ 0.0009632200000000, 0.0004470200000000, -0.0000788000000000 ] - [ 0.0000932900000000, -0.0000595200000000, -0.0002927000000000 ] - [ -0.0004068400000000, 0.0003289200000000, 0.0019342200000000 ] - [ -0.0012361000000000, -0.0007948400000000, -0.0006858900000000 ] - [ -0.0434731700000000, 0.0345988500000000, 0.0554970700000000 ] - [ 0.0002002500000000, -0.0000098000000000, -0.0004891800000000 ] - [ 0.0063856800000000, 0.0031433700000000, -0.0027481100000000 ] - [ -0.0000273400000000, -0.0000828600000000, 0.0002495300000000 ] - [ -0.0002552800000000, -0.0003762100000000, -0.0005771500000000 ] - [ -0.0001217400000000, -0.0002476900000000, 0.0000971900000000 ] - [ 0.0001736100000000, -0.0001210000000000, -0.0002075900000000 ] - [ -0.0003758500000000, -0.0003801600000000, -0.0006522800000000 ] - [ 0.0000851400000000, 0.0001629000000000, 0.0000303100000000 ] - [ 0.0018947600000000, -0.0064119300000000, -0.0080363200000000 ] - [ -0.0002845600000000, -0.0005074000000000, 0.0003453500000000 ] - [ -0.0000458600000000, -0.0001022100000000, -0.0001596800000000 ] - [ -0.0004429700000000, -0.0001306100000000, -0.0003212600000000 ] - [ 0.0019063600000000, -0.0075524100000000, 0.0023993500000000 ] - [ 0.0001244500000000, 0.0001882900000000, 0.0005239500000000 ] - [ -0.0001819600000000, -0.0004850600000000, -0.0016304800000000 ] - [ -0.0002366700000000, 0.0002977800000000, 0.0005017700000000 ] - [ 0.0003127800000000, -0.0000994000000000, 0.0001293400000000 ] - [ -0.0015449000000000, 0.0009463200000000, -0.0019156100000000 ] - [ 0.0001735900000000, 0.0002319900000000, 0.0000817900000000 ] - [ -0.0002337300000000, -0.0011449500000000, -0.0007295500000000 ] - [ 0.0000355300000000, 0.0000608400000000, 0.0004882200000000 ] - [ -0.0000101600000000, -0.0000639200000000, -0.0003829700000000 ] - [ 0.0115812700000000, -0.0042347800000000, -0.0151460700000000 ] - [ 0.0004682200000000, 0.0000404700000000, -0.0015533700000000 ] - [ 0.0001834100000000, 0.0009959600000000, -0.0001274100000000 ] - [ 0.0001249600000000, 0.0000019700000000, 0.0006241800000000 ] - [ -0.0000243300000000, -0.0001318000000000, -0.0007235700000000 ] - [ -0.0001071500000000, 0.0000355500000000, 0.0003620200000000 ] - [ 0.0001838300000000, 0.0000865400000000, 0.0003695100000000 ] - [ -0.0004822200000000, 0.0003869600000000, -0.0001071900000000 ] - [ 0.0004788100000000, 0.0014348900000000, -0.0008404900000000 ] - [ -0.0003278700000000, 0.0002844900000000, -0.0023573200000000 ] - [ 0.0001617200000000, -0.0000739300000000, 0.0002255900000000 ] - [ 0.0001310800000000, -0.0000492900000000, -0.0003605100000000 ] - [ -0.0009287600000000, 0.0003763600000000, 0.0059727300000000 ] - [ 0.0000372000000000, 0.0000601500000000, -0.0003523000000000 ] - [ 0.0004383100000000, 0.0002602500000000, -0.0012033300000000 ] - [ 0.0011303100000000, -0.0003896500000000, 0.0004673000000000 ] - [ -0.0001554700000000, -0.0001662200000000, -0.0004320800000000 ] - [ 0.0001870400000000, -0.0002921700000000, 0.0006936700000000 ] - [ -0.0000034900000000, 0.0000840200000000, -0.0006161000000000 ] - [ -0.0036667400000000, 0.0006833900000000, 0.0005694000000000 ] - [ 0.0006970700000000, -0.0004587400000000, -0.0000143100000000 ] - [ 0.0057240400000000, -0.0033944300000000, -0.0096612500000000 ] - [ -0.0001023100000000, 0.0001065500000000, 0.0011192100000000 ] - [ 0.0005584100000000, 0.0003914200000000, 0.0006285300000000 ] - [ -0.0003469600000000, 0.0018635100000000, 0.0001080700000000 ] - [ -0.0000907000000000, -0.0001906100000000, -0.0002176000000000 ] - [ -0.0000439500000000, 0.0000399100000000, 0.0001756200000000 ] - [ 0.0007709000000000, -0.0016980800000000, 0.0059498300000000 ] - [ -0.0003604900000000, -0.0000828000000000, -0.0011002600000000 ] - [ 0.0000090500000000, 0.0000739100000000, 0.0006455300000000 ] - [ 0.0002873600000000, 0.0000532400000000, -0.0018920400000000 ] - [ 0.0009454500000000, 0.0006032400000000, -0.0010009300000000 ] - [ -0.0006224100000000, 0.0000951300000000, 0.0009036200000000 ] - [ 0.0007346000000000, -0.0010906600000000, 0.0003383300000000 ] - [ -0.0009900400000000, -0.0002839000000000, -0.0000203300000000 ] - [ -0.0001978300000000, -0.0000430000000000, -0.0001889900000000 ] - [ 0.0001749900000000, -0.0001794000000000, 0.0005573600000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0694599400000000, 0.0077221300000000, -0.0309057000000000 ] - [ 0.0007777400000000, -0.0006583100000000, 0.0025729900000000 ] - [ -0.0013124200000000, 0.0004823600000000, -0.0003611700000000 ] - [ -0.0006047700000000, 0.0000755200000000, 0.0000474600000000 ] - [ 0.0011317000000000, 0.0026214200000000, -0.0039674200000000 ] - [ 0.0024522100000000, 0.0010769500000000, -0.0008939700000000 ] - [ -0.0030672100000000, -0.0004956800000000, 0.0000860500000000 ] - [ 0.0008142700000000, 0.0007356700000000, -0.0004452000000000 ] - [ 0.0012371800000000, 0.0003207500000000, 0.0001545700000000 ] - [ -0.0023254700000000, -0.0060510100000000, 0.0009826900000000 ] - [ -0.0007803600000000, -0.0004083600000000, 0.0006249800000000 ] - [ -0.0019004000000000, 0.0000949200000000, 0.0006196700000000 ] - [ 0.0011505700000000, -0.0003823500000000, -0.0006087700000000 ] - [ 0.0007714200000000, -0.0014290600000000, -0.0000527200000000 ] - [ 0.0002429000000000, -0.0001431900000000, -0.0001229200000000 ] - [ -0.0021517000000000, -0.0004495600000000, 0.0006412500000000 ] - [ 0.0000790900000000, -0.0000741600000000, -0.0003748000000000 ] - [ 0.0298472200000000, -0.0108352100000000, -0.0008802200000000 ] - [ 0.0008181500000000, 0.0003281200000000, -0.0002406200000000 ] - [ -0.0000132800000000, 0.0004799400000000, -0.0008663900000000 ] - [ -0.0003550500000000, 0.0013483300000000, -0.0007856500000000 ] - [ -0.0005364200000000, -0.0000145400000000, -0.0001253000000000 ] - [ 0.0003587000000000, -0.0009039000000000, 0.0011067300000000 ] - [ 0.0022629100000000, 0.0005998400000000, 0.0010076100000000 ] - [ -0.0004634000000000, -0.0002396700000000, -0.0000423400000000 ] - [ 0.0005788300000000, -0.0001325700000000, 0.0010929600000000 ] - [ 0.0002529900000000, 0.0001496700000000, -0.0002189900000000 ] - [ 0.0003908000000000, 0.0007841000000000, 0.0000716900000000 ] - [ 0.0010207000000000, -0.0016591200000000, -0.0130537200000000 ] - [ -0.0001263900000000, 0.0004706000000000, -0.0004124700000000 ] - [ 0.0001689900000000, 0.0003852800000000, -0.0004954900000000 ] - [ 0.0147550300000000, 0.0098679000000000, -0.0028854900000000 ] - [ -0.0004788700000000, 0.0001514700000000, 0.0004102500000000 ] - [ 0.0000950200000000, -0.0001381200000000, 0.0000478100000000 ] - [ 0.0026169200000000, -0.0006710500000000, -0.0014330100000000 ] - [ -0.0009504900000000, 0.0003710400000000, 0.0004669100000000 ] - [ -0.0000652300000000, -0.0011625900000000, 0.0006020100000000 ] - [ 0.0003273400000000, 0.0000807500000000, -0.0000654100000000 ] - [ 0.0004656000000000, -0.0002367600000000, 0.0002250400000000 ] - [ -0.0007105900000000, 0.0008171900000000, -0.0053040800000000 ] - [ -0.1541197300000000, 0.0010064000000000, 0.0746456100000000 ] - [ 0.0008041300000000, -0.0001285200000000, 0.0000475100000000 ] - [ 0.0001542600000000, 0.0003000900000000, -0.0001299900000000 ] - [ 0.0003971600000000, 0.0014432500000000, 0.0009693800000000 ] - [ -0.0007843900000000, -0.0009711000000000, -0.0003694400000000 ] - [ -0.0001475400000000, -0.0001685700000000, -0.0001725300000000 ] - [ 0.0009062700000000, -0.0001757100000000, 0.0001535800000000 ] - [ -0.0025245100000000, -0.0032843400000000, -0.0016914300000000 ] - [ 0.0056854100000000, -0.0069685800000000, 0.0033205100000000 ] - [ 0.0005562100000000, -0.0000041500000000, 0.0000028300000000 ] - [ 0.0008650600000000, -0.0000210800000000, -0.0001639000000000 ] - [ -0.0015067400000000, 0.0000135000000000, -0.0011881000000000 ] - [ 0.0086858900000000, 0.0128813100000000, -0.0061635500000000 ] - [ 0.0022853800000000, -0.0001680900000000, -0.0005718300000000 ] - [ 0.0007406100000000, 0.0000671500000000, -0.0001816700000000 ] - [ 0.0024720000000000, 0.0007008300000000, -0.0003890700000000 ] - [ -0.0003186000000000, -0.0000503600000000, -0.0001845600000000 ] - [ -0.0010919400000000, 0.0000549900000000, 0.0006750700000000 ] - [ 0.0006786300000000, 0.0001112900000000, -0.0001632700000000 ] - [ -0.0009733700000000, -0.0001231500000000, 0.0001361900000000 ] - [ -0.0012465200000000, 0.0000178200000000, -0.0000346400000000 ] - [ -0.0064206700000000, 0.0028114300000000, -0.0019982700000000 ] - [ 0.0029320600000000, -0.0031841200000000, 0.0013211400000000 ] - [ 0.0009502000000000, -0.0004365200000000, 0.0006651400000000 ] - [ -0.0005404100000000, -0.0001288400000000, -0.0001794600000000 ] - [ -0.0008769200000000, -0.0000666900000000, -0.0007057000000000 ] - [ 0.0260590600000000, -0.0074783100000000, -0.0125476200000000 ] - [ 0.0001167700000000, 0.0014158000000000, 0.0029341900000000 ] - [ 0.0023485600000000, 0.0007926000000000, -0.0003389100000000 ] - [ 0.0005861800000000, 0.0001387400000000, 0.0004071800000000 ] - [ -0.0006999400000000, 0.0000011000000000, 0.0001804500000000 ] - [ -0.0026571100000000, -0.0005108600000000, 0.0000880200000000 ] - [ 0.0004896000000000, -0.0007096400000000, -0.0026975700000000 ] - [ 0.0007360700000000, -0.0005886100000000, -0.0024936300000000 ] - [ -0.0002928100000000, 0.0000068200000000, 0.0002756700000000 ] - [ -0.0004824900000000, 0.0005254400000000, 0.0003238800000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0736158500000000, -0.0084036300000000, 0.0340132800000000 ] - [ -0.0006731500000000, 0.0005765000000000, -0.0024764200000000 ] - [ 0.0014049100000000, -0.0004010500000000, 0.0002533600000000 ] - [ 0.0005105200000000, -0.0001622800000000, -0.0001565000000000 ] - [ -0.0010241400000000, -0.0027225200000000, 0.0040419500000000 ] - [ -0.0025698300000000, -0.0011908800000000, 0.0008068600000000 ] - [ 0.0029557700000000, 0.0005976500000000, 0.0000102200000000 ] - [ -0.0009114400000000, -0.0006285500000000, 0.0005421900000000 ] - [ -0.0011227100000000, -0.0002229900000000, -0.0002421800000000 ] - [ 0.0022498400000000, 0.0058973800000000, -0.0010714800000000 ] - [ 0.0008619200000000, 0.0005138800000000, -0.0007223600000000 ] - [ 0.0020068500000000, -0.0001935000000000, -0.0005465300000000 ] - [ -0.0009897800000000, 0.0004302700000000, 0.0003333900000000 ] - [ -0.0007618300000000, 0.0013525600000000, -0.0000180200000000 ] - [ -0.0002522700000000, 0.0002342800000000, 0.0000507700000000 ] - [ 0.0020496200000000, 0.0003835800000000, -0.0006327600000000 ] - [ -0.0002714300000000, 0.0001415100000000, 0.0003406700000000 ] - [ -0.0303273200000000, 0.0110233400000000, 0.0009076000000000 ] - [ -0.0008531800000000, -0.0001370600000000, 0.0001761900000000 ] - [ -0.0000540200000000, -0.0005138000000000, 0.0010608100000000 ] - [ 0.0004100300000000, -0.0013062600000000, 0.0009673800000000 ] - [ 0.0004978100000000, -0.0001726300000000, 0.0001859900000000 ] - [ -0.0002849100000000, 0.0008706900000000, -0.0013055100000000 ] - [ -0.0022285100000000, -0.0007948100000000, -0.0010837200000000 ] - [ 0.0004979300000000, 0.0004371000000000, 0.0001118100000000 ] - [ -0.0006449500000000, 0.0001685200000000, -0.0012763100000000 ] - [ -0.0000694000000000, -0.0000884100000000, 0.0002600100000000 ] - [ -0.0005756400000000, -0.0008483800000000, -0.0000312200000000 ] - [ -0.0008821400000000, 0.0013598100000000, 0.0131644400000000 ] - [ 0.0001287800000000, -0.0003890500000000, 0.0004881200000000 ] - [ -0.0004480100000000, -0.0002312200000000, 0.0005404400000000 ] - [ -0.0141649400000000, -0.0098258100000000, 0.0028586500000000 ] - [ 0.0006312700000000, -0.0002018100000000, -0.0001288600000000 ] - [ 0.0001919000000000, 0.0002898800000000, -0.0000959500000000 ] - [ -0.0027684700000000, 0.0006178100000000, 0.0011424100000000 ] - [ 0.0008032900000000, -0.0003197400000000, -0.0001849800000000 ] - [ -0.0002165800000000, 0.0010023000000000, -0.0006455700000000 ] - [ -0.0002778600000000, 0.0002008100000000, -0.0000917700000000 ] - [ -0.0005139400000000, -0.0000428700000000, -0.0003811200000000 ] - [ 0.0006342800000000, -0.0005406800000000, 0.0054788100000000 ] - [ 0.1572541300000000, 0.0002495700000000, -0.0765331500000000 ] - [ -0.0007094800000000, 0.0003539200000000, -0.0000228100000000 ] - [ -0.0001316100000000, -0.0002045400000000, 0.0003504100000000 ] - [ -0.0004229800000000, -0.0015258600000000, -0.0007351100000000 ] - [ 0.0008760800000000, 0.0007356600000000, 0.0003441200000000 ] - [ 0.0001321600000000, 0.0002638100000000, -0.0000480700000000 ] - [ -0.0009946100000000, -0.0000541000000000, -0.0001350600000000 ] - [ 0.0024100200000000, 0.0035470000000000, 0.0016921400000000 ] - [ -0.0055948100000000, 0.0067784900000000, -0.0035148800000000 ] - [ -0.0003256700000000, -0.0000165600000000, -0.0000946600000000 ] - [ -0.0010874500000000, 0.0000415300000000, 0.0000701500000000 ] - [ 0.0012758000000000, -0.0000349500000000, 0.0012795000000000 ] - [ -0.0087446000000000, -0.0130971500000000, 0.0063270100000000 ] - [ -0.0022195300000000, 0.0001603200000000, 0.0004948800000000 ] - [ -0.0008169800000000, 0.0000086500000000, 0.0001785400000000 ] - [ -0.0023763700000000, -0.0007629300000000, 0.0003739000000000 ] - [ 0.0003888500000000, 0.0000608000000000, 0.0002817900000000 ] - [ 0.0010218300000000, -0.0000619500000000, -0.0005885800000000 ] - [ -0.0007513500000000, -0.0001051000000000, 0.0000718000000000 ] - [ 0.0010560300000000, 0.0001939000000000, -0.0001273500000000 ] - [ 0.0012811800000000, -0.0000495100000000, 0.0000654200000000 ] - [ 0.0064012500000000, -0.0027996300000000, 0.0020468300000000 ] - [ -0.0029164900000000, 0.0032138600000000, -0.0013515000000000 ] - [ -0.0009738500000000, 0.0004065100000000, -0.0006996200000000 ] - [ 0.0005039200000000, 0.0001586900000000, 0.0001465600000000 ] - [ 0.0009116600000000, 0.0000349700000000, 0.0006668600000000 ] - [ -0.0246502800000000, 0.0067499100000000, 0.0114518900000000 ] - [ -0.0000985500000000, -0.0013776000000000, -0.0028887100000000 ] - [ -0.0022800500000000, -0.0008472300000000, 0.0004188500000000 ] - [ -0.0006608800000000, -0.0000641500000000, -0.0003326500000000 ] - [ 0.0007775300000000, 0.0000758500000000, -0.0002538400000000 ] - [ 0.0025803900000000, 0.0004398400000000, -0.0001701600000000 ] - [ -0.0005523800000000, 0.0008080700000000, 0.0026165500000000 ] - [ -0.0006733400000000, 0.0004916900000000, 0.0023862200000000 ] - [ 0.0001971200000000, -0.0001011700000000, -0.0001835200000000 ] - [ 0.0005808600000000, -0.0004305400000000, -0.0002278300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0088686000000000, 0.0214680400000000, -0.0048484500000000 ] - [ -0.0000981100000000, 0.0004680900000000, 0.0001788800000000 ] - [ -0.0000443300000000, -0.0013366700000000, -0.0002102300000000 ] - [ -0.0000303100000000, -0.0004643800000000, -0.0000509600000000 ] - [ 0.0012776400000000, -0.0014834900000000, 0.0021037100000000 ] - [ -0.0011970300000000, -0.0037533500000000, -0.0005681900000000 ] - [ 0.0004237300000000, 0.0008575400000000, 0.0000031700000000 ] - [ 0.0005668100000000, -0.0005271400000000, 0.0007636200000000 ] - [ 0.0000514100000000, -0.0010114600000000, -0.0003228700000000 ] - [ -0.0014298400000000, -0.0017865700000000, 0.0004267600000000 ] - [ -0.0001743800000000, 0.0005831300000000, 0.0003419300000000 ] - [ 0.0001993000000000, 0.0001382200000000, -0.0003322900000000 ] - [ -0.0001038600000000, -0.0000190000000000, 0.0000342700000000 ] - [ -0.0004849200000000, 0.0008314900000000, 0.0000951000000000 ] - [ -0.0001272300000000, 0.0001791600000000, -0.0000212900000000 ] - [ -0.0005243000000000, 0.0007918400000000, -0.0013637800000000 ] - [ 0.0000466500000000, -0.0003752700000000, -0.0000474500000000 ] - [ -0.0113251800000000, -0.0022208500000000, 0.0003932000000000 ] - [ -0.0000293000000000, -0.0002694000000000, 0.0001267100000000 ] - [ 0.0002385800000000, 0.0001014100000000, -0.0006610700000000 ] - [ 0.0003594700000000, 0.0008441300000000, -0.0005471700000000 ] - [ -0.0001335300000000, 0.0008740800000000, -0.0000767500000000 ] - [ -0.0002416100000000, 0.0001207900000000, -0.0005640400000000 ] - [ -0.0003188000000000, -0.0008627800000000, -0.0004135300000000 ] - [ -0.0001747900000000, 0.0017583800000000, 0.0005392200000000 ] - [ -0.0004992700000000, -0.0003519700000000, -0.0009088900000000 ] - [ 0.0001572600000000, 0.0003932200000000, -0.0000404400000000 ] - [ 0.0003766300000000, 0.0011137400000000, 0.0000835700000000 ] - [ -0.0018162200000000, -0.0048297500000000, 0.0033158100000000 ] - [ 0.0000621300000000, -0.0001020200000000, -0.0000644700000000 ] - [ -0.0002691900000000, -0.0004273400000000, 0.0001155200000000 ] - [ 0.0067013200000000, 0.0003013000000000, -0.0013636500000000 ] - [ 0.0001694800000000, 0.0004450800000000, 0.0003440000000000 ] - [ -0.0000108400000000, 0.0006874500000000, -0.0000836800000000 ] - [ -0.0009108900000000, -0.0005514600000000, 0.0002550200000000 ] - [ 0.0007707000000000, 0.0007389200000000, 0.0006560500000000 ] - [ -0.0004860200000000, 0.0010842200000000, -0.0002678900000000 ] - [ 0.0000129400000000, 0.0003791300000000, -0.0000610700000000 ] - [ 0.0000341800000000, 0.0002997600000000, -0.0001325400000000 ] - [ 0.0002544700000000, -0.0014677900000000, -0.0005882500000000 ] - [ 0.0003028000000000, -0.0355168300000000, 0.0001660600000000 ] - [ 0.0001114000000000, 0.0002493200000000, 0.0001491300000000 ] - [ 0.0001480000000000, 0.0000498500000000, 0.0001408400000000 ] - [ 0.0005460000000000, 0.0008078600000000, 0.0004666200000000 ] - [ -0.0000054100000000, 0.0002951000000000, 0.0005434700000000 ] - [ -0.0001371300000000, -0.0000119300000000, -0.0002515700000000 ] - [ 0.0000354300000000, -0.0002470600000000, 0.0001366100000000 ] - [ -0.0010456800000000, 0.0057150100000000, 0.0048828700000000 ] - [ -0.0049010900000000, 0.0022201200000000, -0.0017965700000000 ] - [ 0.0001055800000000, 0.0001868200000000, -0.0000292700000000 ] - [ -0.0000765400000000, 0.0004789500000000, -0.0000230400000000 ] - [ -0.0000881600000000, -0.0003132400000000, 0.0001805900000000 ] - [ 0.0127097800000000, 0.0067006200000000, -0.0057851900000000 ] - [ -0.0001918400000000, -0.0002741900000000, 0.0003349600000000 ] - [ 0.0000442500000000, -0.0000805700000000, -0.0001566900000000 ] - [ 0.0005357800000000, 0.0002796000000000, -0.0002464500000000 ] - [ 0.0000585000000000, 0.0004349800000000, 0.0001449700000000 ] - [ 0.0000650000000000, 0.0018975400000000, -0.0001179500000000 ] - [ -0.0001006600000000, -0.0002698700000000, 0.0000223100000000 ] - [ -0.0001836400000000, 0.0006354400000000, -0.0009142600000000 ] - [ 0.0000960700000000, 0.0005664700000000, 0.0002179700000000 ] - [ 0.0011810100000000, -0.0002444100000000, 0.0004261100000000 ] - [ -0.0001947100000000, -0.0035838700000000, 0.0018831000000000 ] - [ -0.0001788500000000, -0.0012481200000000, 0.0005402300000000 ] - [ -0.0004746600000000, -0.0007053000000000, -0.0003448600000000 ] - [ -0.0001599200000000, -0.0012024400000000, -0.0002459000000000 ] - [ -0.0080880600000000, 0.0116687700000000, 0.0057874500000000 ] - [ 0.0003813000000000, 0.0004415600000000, -0.0006918600000000 ] - [ 0.0006453400000000, -0.0035344700000000, -0.0001176100000000 ] - [ -0.0000183400000000, -0.0000330900000000, -0.0001250900000000 ] - [ 0.0000160100000000, 0.0000490300000000, 0.0001177100000000 ] - [ -0.0004200000000000, 0.0003787100000000, 0.0000517500000000 ] - [ -0.0009040700000000, 0.0013310800000000, -0.0011662200000000 ] - [ -0.0003599300000000, 0.0015883400000000, -0.0003740400000000 ] - [ -0.0000164600000000, -0.0004809700000000, 0.0000525800000000 ] - [ 0.0004215200000000, -0.0008472300000000, -0.0000963500000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0086914700000000, -0.0211343400000000, 0.0047965300000000 ] - [ 0.0001985000000000, -0.0005471800000000, -0.0000762200000000 ] - [ 0.0001402400000000, 0.0014232800000000, 0.0001013800000000 ] - [ -0.0000679600000000, 0.0003762400000000, -0.0000568100000000 ] - [ -0.0011914500000000, 0.0013697900000000, -0.0020143100000000 ] - [ 0.0010986900000000, 0.0036624700000000, 0.0004837900000000 ] - [ -0.0005339800000000, -0.0007642700000000, 0.0000823500000000 ] - [ -0.0006436900000000, 0.0006389600000000, -0.0006645800000000 ] - [ 0.0000590600000000, 0.0011084900000000, 0.0002297400000000 ] - [ 0.0013282600000000, 0.0016848200000000, -0.0005203400000000 ] - [ 0.0002579500000000, -0.0004813200000000, -0.0004367200000000 ] - [ -0.0000970500000000, -0.0002290600000000, 0.0004200900000000 ] - [ 0.0002533600000000, 0.0000625000000000, -0.0003190800000000 ] - [ 0.0004861600000000, -0.0009185800000000, -0.0001682500000000 ] - [ 0.0001207000000000, -0.0000922700000000, -0.0000535100000000 ] - [ 0.0004374500000000, -0.0008648700000000, 0.0013805400000000 ] - [ -0.0002397600000000, 0.0004461300000000, 0.0000126900000000 ] - [ 0.0115425500000000, 0.0020639200000000, -0.0004311900000000 ] - [ -0.0000017400000000, 0.0004662600000000, -0.0002000500000000 ] - [ -0.0003135200000000, -0.0001290800000000, 0.0008573400000000 ] - [ -0.0002845000000000, -0.0008106600000000, 0.0007351700000000 ] - [ 0.0000945600000000, -0.0010612200000000, 0.0001448200000000 ] - [ 0.0003087800000000, -0.0001608000000000, 0.0003727200000000 ] - [ 0.0003569900000000, 0.0006714200000000, 0.0003451500000000 ] - [ 0.0002077100000000, -0.0015638500000000, -0.0004710600000000 ] - [ 0.0004307300000000, 0.0003881500000000, 0.0007156600000000 ] - [ 0.0000332300000000, -0.0003276500000000, 0.0000777200000000 ] - [ -0.0005711400000000, -0.0011781800000000, -0.0000452300000000 ] - [ 0.0019106500000000, 0.0045011900000000, -0.0032764100000000 ] - [ -0.0000580000000000, 0.0001742000000000, 0.0001386500000000 ] - [ -0.0000149900000000, 0.0005748900000000, -0.0000742100000000 ] - [ -0.0063750000000000, -0.0004775900000000, 0.0014008700000000 ] - [ -0.0000200600000000, -0.0004936000000000, -0.0000595900000000 ] - [ 0.0002948500000000, -0.0005433600000000, 0.0000355900000000 ] - [ 0.0007620600000000, 0.0005087200000000, -0.0005401200000000 ] - [ -0.0009222900000000, -0.0006887900000000, -0.0003741400000000 ] - [ 0.0002044500000000, -0.0012281700000000, 0.0002226400000000 ] - [ 0.0000353400000000, -0.0000941000000000, -0.0000893100000000 ] - [ -0.0000839800000000, -0.0005825400000000, -0.0000140700000000 ] - [ -0.0003100500000000, 0.0017433500000000, 0.0007589600000000 ] - [ -0.0004730800000000, 0.0354156100000000, 0.0003240000000000 ] - [ -0.0000111700000000, -0.0000357000000000, -0.0001265800000000 ] - [ -0.0001278200000000, 0.0000519800000000, 0.0000694500000000 ] - [ -0.0005612700000000, -0.0009025800000000, -0.0002446900000000 ] - [ 0.0000956100000000, -0.0005267800000000, -0.0005632700000000 ] - [ 0.0001149700000000, 0.0001082600000000, 0.0000354100000000 ] - [ -0.0001316000000000, 0.0000311000000000, -0.0001154800000000 ] - [ 0.0009712900000000, -0.0055687000000000, -0.0049903500000000 ] - [ 0.0049714400000000, -0.0023233400000000, 0.0015892500000000 ] - [ 0.0001169400000000, -0.0002067700000000, -0.0000666000000000 ] - [ -0.0001389100000000, -0.0004577300000000, -0.0000751400000000 ] - [ -0.0001380900000000, 0.0002903900000000, -0.0000890900000000 ] - [ -0.0128907400000000, -0.0068267200000000, 0.0059303700000000 ] - [ 0.0002689500000000, 0.0002646600000000, -0.0004194300000000 ] - [ -0.0001142300000000, 0.0001597200000000, 0.0001520000000000 ] - [ -0.0004503500000000, -0.0003559900000000, 0.0002373100000000 ] - [ 0.0000132400000000, -0.0004246200000000, -0.0000549100000000 ] - [ -0.0001404500000000, -0.0018998400000000, 0.0002020200000000 ] - [ 0.0000268300000000, 0.0002768800000000, -0.0001034600000000 ] - [ 0.0002504200000000, -0.0005594900000000, 0.0009083000000000 ] - [ -0.0000651300000000, -0.0006012200000000, -0.0001848400000000 ] - [ -0.0012272900000000, 0.0002905400000000, -0.0003993500000000 ] - [ 0.0002319600000000, 0.0036061800000000, -0.0019240300000000 ] - [ 0.0001431400000000, 0.0012185100000000, -0.0005674700000000 ] - [ 0.0004457300000000, 0.0007328900000000, 0.0003115200000000 ] - [ 0.0001860000000000, 0.0011714200000000, 0.0002072000000000 ] - [ 0.0082190100000000, -0.0116049300000000, -0.0058587300000000 ] - [ -0.0003556800000000, -0.0003934900000000, 0.0007451000000000 ] - [ -0.0005667600000000, 0.0034801800000000, 0.0001929800000000 ] - [ -0.0000563100000000, 0.0001053500000000, 0.0002027500000000 ] - [ 0.0000576800000000, 0.0000298600000000, -0.0001925700000000 ] - [ 0.0003402800000000, -0.0004581600000000, -0.0001295900000000 ] - [ 0.0008135200000000, -0.0012246300000000, 0.0010719700000000 ] - [ 0.0004481500000000, -0.0016838700000000, 0.0002688600000000 ] - [ -0.0000766200000000, 0.0003877000000000, 0.0000402000000000 ] - [ -0.0003312600000000, 0.0009400600000000, 0.0001897200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0328080300000000, -0.0045702000000000, 0.0396226100000000 ] - [ 0.0001512400000000, 0.0010420100000000, -0.0052896400000000 ] - [ 0.0003847600000000, 0.0000712000000000, 0.0005470600000000 ] - [ 0.0001855800000000, -0.0000956300000000, -0.0005950600000000 ] - [ -0.0016282100000000, 0.0006649900000000, 0.0009958400000000 ] - [ -0.0018576500000000, -0.0030139700000000, 0.0012809600000000 ] - [ 0.0009941500000000, 0.0001648700000000, -0.0002077100000000 ] - [ -0.0009428600000000, 0.0002635900000000, -0.0007864100000000 ] - [ -0.0004991200000000, -0.0008961500000000, -0.0008520800000000 ] - [ 0.0008306900000000, 0.0016175000000000, 0.0007106000000000 ] - [ 0.0005981800000000, 0.0006356200000000, -0.0012818800000000 ] - [ 0.0008464700000000, -0.0001084500000000, 0.0002283800000000 ] - [ -0.0010741600000000, 0.0005745600000000, 0.0001144900000000 ] - [ -0.0001675000000000, 0.0001044100000000, -0.0003580300000000 ] - [ -0.0001520300000000, 0.0001154300000000, 0.0003314300000000 ] - [ 0.0009322700000000, -0.0014872000000000, 0.0004162800000000 ] - [ -0.0006543400000000, 0.0002728800000000, 0.0015790300000000 ] - [ -0.0018203000000000, 0.0005427300000000, -0.0059430800000000 ] - [ -0.0001023700000000, -0.0000455200000000, 0.0003328200000000 ] - [ -0.0003944900000000, -0.0004528400000000, 0.0007709900000000 ] - [ -0.0002818000000000, -0.0005117700000000, -0.0000167400000000 ] - [ 0.0000284100000000, -0.0000769500000000, 0.0000075200000000 ] - [ 0.0003440300000000, -0.0001532800000000, -0.0002911000000000 ] - [ -0.0003146500000000, -0.0003091300000000, -0.0005202300000000 ] - [ 0.0000580200000000, 0.0009954300000000, 0.0003267600000000 ] - [ 0.0003217400000000, -0.0001377900000000, 0.0000699700000000 ] - [ -0.0000979000000000, -0.0000723600000000, 0.0003325100000000 ] - [ -0.0003453900000000, -0.0004776200000000, -0.0002550200000000 ] - [ -0.0138615600000000, 0.0028965700000000, 0.0232378900000000 ] - [ -0.0002114700000000, -0.0006753100000000, 0.0010690600000000 ] - [ -0.0006088900000000, -0.0004334400000000, 0.0015157900000000 ] - [ -0.0036183000000000, -0.0025836300000000, -0.0023804600000000 ] - [ 0.0003688800000000, 0.0003208400000000, 0.0002753900000000 ] - [ 0.0003405700000000, 0.0000021600000000, 0.0002316100000000 ] - [ -0.0017659600000000, 0.0004212500000000, 0.0000655100000000 ] - [ 0.0008034500000000, 0.0005992400000000, 0.0000134100000000 ] - [ 0.0001049100000000, -0.0003247400000000, -0.0003474600000000 ] - [ -0.0000239900000000, 0.0002183100000000, 0.0002416800000000 ] - [ -0.0000839300000000, -0.0000554300000000, -0.0004515800000000 ] - [ -0.0030872700000000, -0.0011788900000000, 0.0098497300000000 ] - [ 0.0762019700000000, 0.0001928200000000, -0.0748420800000000 ] - [ -0.0001005400000000, 0.0003606300000000, 0.0000087200000000 ] - [ 0.0000698600000000, -0.0001017500000000, 0.0008637500000000 ] - [ 0.0000399700000000, -0.0004035600000000, -0.0007183600000000 ] - [ 0.0004039800000000, 0.0013783300000000, 0.0008440900000000 ] - [ 0.0000721100000000, 0.0002342400000000, 0.0008445000000000 ] - [ -0.0002313000000000, 0.0001049200000000, -0.0000484500000000 ] - [ -0.0004377700000000, 0.0069479500000000, 0.0022571400000000 ] - [ 0.0010041900000000, -0.0004307400000000, -0.0025842900000000 ] - [ 0.0000631700000000, 0.0000080000000000, 0.0001252900000000 ] - [ -0.0002266200000000, -0.0000157100000000, -0.0002126600000000 ] - [ 0.0011207400000000, -0.0001437400000000, 0.0027101200000000 ] - [ -0.0052413900000000, -0.0051161000000000, -0.0020365000000000 ] - [ -0.0003049200000000, 0.0000819700000000, -0.0004785800000000 ] - [ -0.0003121600000000, -0.0000593400000000, 0.0003139500000000 ] - [ -0.0005017500000000, -0.0002655500000000, -0.0001224500000000 ] - [ 0.0002038500000000, 0.0001451000000000, 0.0008446500000000 ] - [ 0.0003952800000000, 0.0002313600000000, -0.0012926900000000 ] - [ -0.0002300700000000, -0.0000271300000000, 0.0004421700000000 ] - [ 0.0005939200000000, -0.0006470100000000, 0.0005168800000000 ] - [ 0.0003840700000000, -0.0000075300000000, -0.0011146400000000 ] - [ 0.0008465100000000, -0.0003025400000000, 0.0012557400000000 ] - [ -0.0001036100000000, 0.0025013800000000, 0.0004221800000000 ] - [ 0.0001001900000000, 0.0005711300000000, -0.0010199500000000 ] - [ -0.0003298900000000, -0.0002178900000000, -0.0002507600000000 ] - [ -0.0000927100000000, -0.0001297700000000, 0.0002437300000000 ] - [ -0.0113623700000000, 0.0049189400000000, 0.0155351200000000 ] - [ 0.0012705800000000, -0.0020746500000000, -0.0052331100000000 ] - [ -0.0003698500000000, -0.0002513300000000, 0.0018377300000000 ] - [ -0.0002630500000000, -0.0000576000000000, -0.0012816900000000 ] - [ 0.0003009300000000, 0.0001150300000000, -0.0004618400000000 ] - [ 0.0006590300000000, 0.0001075800000000, 0.0003396600000000 ] - [ -0.0023794300000000, -0.0007149300000000, -0.0007516700000000 ] - [ -0.0027053800000000, -0.0004252300000000, -0.0016736800000000 ] - [ 0.0001200200000000, -0.0001570100000000, -0.0002610700000000 ] - [ 0.0004512600000000, -0.0002136000000000, 0.0003882100000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0311063100000000, 0.0044267700000000, -0.0390172800000000 ] - [ -0.0000642900000000, -0.0011402200000000, 0.0054288900000000 ] - [ -0.0002938100000000, 0.0000163600000000, -0.0006569100000000 ] - [ -0.0002841200000000, 0.0000094400000000, 0.0004885700000000 ] - [ 0.0017117800000000, -0.0007819100000000, -0.0008796900000000 ] - [ 0.0017575900000000, 0.0029253200000000, -0.0013817500000000 ] - [ -0.0011062700000000, -0.0000721400000000, 0.0002866900000000 ] - [ 0.0008643500000000, -0.0001597000000000, 0.0008756700000000 ] - [ 0.0006068000000000, 0.0009836100000000, 0.0007688100000000 ] - [ -0.0009183900000000, -0.0017120700000000, -0.0008124300000000 ] - [ -0.0005091400000000, -0.0005185800000000, 0.0011926000000000 ] - [ -0.0007366200000000, 0.0000150500000000, -0.0001295600000000 ] - [ 0.0012126300000000, -0.0005229700000000, -0.0004002500000000 ] - [ 0.0001749300000000, -0.0001949300000000, 0.0002852200000000 ] - [ 0.0001464300000000, -0.0000300600000000, -0.0004046400000000 ] - [ -0.0010199900000000, 0.0014079400000000, -0.0004120400000000 ] - [ 0.0004740300000000, -0.0002094400000000, -0.0016251400000000 ] - [ 0.0021911900000000, -0.0006749700000000, 0.0058921300000000 ] - [ 0.0000711700000000, 0.0002411400000000, -0.0004073300000000 ] - [ 0.0003218300000000, 0.0004169900000000, -0.0005841000000000 ] - [ 0.0003530800000000, 0.0005432300000000, 0.0002157000000000 ] - [ -0.0000679100000000, -0.0001096300000000, 0.0000529500000000 ] - [ -0.0002787400000000, 0.0001148500000000, 0.0001088600000000 ] - [ 0.0003538000000000, 0.0001215400000000, 0.0004608200000000 ] - [ -0.0000249200000000, -0.0008043200000000, -0.0002544000000000 ] - [ -0.0003901600000000, 0.0001693600000000, -0.0002712400000000 ] - [ 0.0002868500000000, 0.0001362500000000, -0.0002918500000000 ] - [ 0.0001553200000000, 0.0004153300000000, 0.0002924900000000 ] - [ 0.0135755800000000, -0.0031282500000000, -0.0226275100000000 ] - [ 0.0002195700000000, 0.0007645900000000, -0.0009973600000000 ] - [ 0.0003162300000000, 0.0005724400000000, -0.0014665400000000 ] - [ 0.0038601500000000, 0.0024087900000000, 0.0024638000000000 ] - [ -0.0002160900000000, -0.0003679200000000, 0.0000039400000000 ] - [ -0.0000571000000000, 0.0001452600000000, -0.0002771000000000 ] - [ 0.0016216800000000, -0.0004699900000000, -0.0003441300000000 ] - [ -0.0009556700000000, -0.0005534200000000, 0.0002741800000000 ] - [ -0.0003859700000000, 0.0001793300000000, 0.0002973600000000 ] - [ 0.0000725600000000, 0.0000642600000000, -0.0003964900000000 ] - [ 0.0000344100000000, -0.0002289000000000, 0.0003055700000000 ] - [ 0.0031139200000000, 0.0014781500000000, -0.0098690300000000 ] - [ -0.0749399700000000, 0.0003502600000000, 0.0744540700000000 ] - [ 0.0001969900000000, -0.0001419300000000, 0.0000106500000000 ] - [ -0.0000514700000000, 0.0001955800000000, -0.0006482800000000 ] - [ -0.0000619900000000, 0.0003064500000000, 0.0009404600000000 ] - [ -0.0003087800000000, -0.0015949600000000, -0.0008680100000000 ] - [ -0.0000953400000000, -0.0001322100000000, -0.0010561100000000 ] - [ 0.0001363700000000, -0.0003270600000000, 0.0000728700000000 ] - [ 0.0003534100000000, -0.0067998800000000, -0.0022850300000000 ] - [ -0.0010144400000000, 0.0003636500000000, 0.0023466400000000 ] - [ 0.0001624300000000, -0.0000291100000000, -0.0002176100000000 ] - [ 0.0000080100000000, 0.0000356300000000, 0.0001154800000000 ] - [ -0.0013484700000000, 0.0001245100000000, -0.0026205900000000 ] - [ 0.0052847700000000, 0.0050976900000000, 0.0020389300000000 ] - [ 0.0003819000000000, -0.0000923900000000, 0.0003852100000000 ] - [ 0.0002357700000000, 0.0001336400000000, -0.0003204000000000 ] - [ 0.0005841000000000, 0.0001880900000000, 0.0001185500000000 ] - [ -0.0001329300000000, -0.0001341100000000, -0.0007528800000000 ] - [ -0.0004702400000000, -0.0002380500000000, 0.0013854300000000 ] - [ 0.0001569800000000, 0.0000319400000000, -0.0005217700000000 ] - [ -0.0005248000000000, 0.0007269800000000, -0.0005115100000000 ] - [ -0.0003567000000000, -0.0000215200000000, 0.0011534500000000 ] - [ -0.0008979500000000, 0.0003462300000000, -0.0012347300000000 ] - [ 0.0001405500000000, -0.0024849900000000, -0.0004386500000000 ] - [ -0.0001348500000000, -0.0006104000000000, 0.0009819400000000 ] - [ 0.0003012600000000, 0.0002487200000000, 0.0002115500000000 ] - [ 0.0001221200000000, 0.0000964400000000, -0.0002720600000000 ] - [ 0.0120099500000000, -0.0052212700000000, -0.0158006800000000 ] - [ -0.0012296000000000, 0.0020890500000000, 0.0052579400000000 ] - [ 0.0004469300000000, 0.0001861300000000, -0.0017620100000000 ] - [ 0.0001866300000000, 0.0001382600000000, 0.0013616000000000 ] - [ -0.0002273900000000, -0.0000394300000000, 0.0003843200000000 ] - [ -0.0007398900000000, -0.0001863900000000, -0.0004138000000000 ] - [ 0.0023003300000000, 0.0008197900000000, 0.0007025700000000 ] - [ 0.0028052400000000, 0.0003304100000000, 0.0015555600000000 ] - [ -0.0002132300000000, 0.0000611600000000, 0.0003579100000000 ] - [ -0.0003587000000000, 0.0003065600000000, -0.0002984300000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021818900000000, 0.0003434000000000, -0.0001608700000000 ] - [ 0.0113181500000000, -0.0094570900000000, -0.0065102100000000 ] - [ -0.0003660100000000, -0.0003418700000000, -0.0002629400000000 ] - [ -0.0067330200000000, 0.0049088600000000, 0.0008071500000000 ] - [ 0.0042609600000000, 0.0039837400000000, 0.0071052800000000 ] - [ 0.0021061200000000, 0.0002998900000000, -0.0002567200000000 ] - [ -0.0047107000000000, -0.0022431200000000, 0.0085517800000000 ] - [ 0.0016700900000000, 0.0001923100000000, 0.0006085600000000 ] - [ 0.0013323400000000, -0.0000659200000000, 0.0006120400000000 ] - [ -0.0015618300000000, -0.0003113300000000, -0.0001306300000000 ] - [ 0.0197133100000000, -0.0037227200000000, 0.0014663000000000 ] - [ 0.0003318300000000, 0.0045874900000000, -0.0031945500000000 ] - [ -0.0008031000000000, -0.0012255500000000, 0.0003712600000000 ] - [ -0.0001228500000000, -0.0000915400000000, 0.0000959100000000 ] - [ 0.0133714500000000, 0.0076400900000000, -0.0054895300000000 ] - [ -0.0033453600000000, -0.0011260200000000, -0.0013897100000000 ] - [ 0.0254757300000000, -0.0092010300000000, -0.0053687200000000 ] - [ -0.0008380500000000, -0.0000319400000000, -0.0001026800000000 ] - [ 0.0096377500000000, 0.0063312400000000, -0.0034920600000000 ] - [ -0.0053737100000000, 0.0018580600000000, 0.0022335400000000 ] - [ 0.0003711800000000, 0.0001064200000000, 0.0006641100000000 ] - [ -0.0011127100000000, 0.0001427000000000, -0.0001394400000000 ] - [ -0.0004501000000000, -0.0003927300000000, -0.0002061900000000 ] - [ -0.0000990600000000, -0.0007962600000000, -0.0019797100000000 ] - [ -0.0006283200000000, -0.0000418800000000, 0.0004861800000000 ] - [ 0.0133947600000000, 0.0032888700000000, 0.0103469200000000 ] - [ 0.0006995000000000, -0.0012031300000000, 0.0003520100000000 ] - [ -0.0004976400000000, 0.0004760100000000, 0.0005633100000000 ] - [ -0.0017364800000000, -0.0003221100000000, 0.0002287800000000 ] - [ -0.0006942600000000, 0.0046504000000000, 0.0013158600000000 ] - [ -0.0062822200000000, -0.0030577600000000, -0.0005465800000000 ] - [ 0.0008181700000000, 0.0004252400000000, -0.0000229100000000 ] - [ 0.0000525800000000, 0.0001547600000000, -0.0000752900000000 ] - [ -0.0003274500000000, 0.0005986800000000, -0.0003212900000000 ] - [ 0.0039193200000000, 0.0006896400000000, -0.0006507800000000 ] - [ -0.0017021200000000, 0.0002158100000000, -0.0005270500000000 ] - [ 0.0002077400000000, -0.0025508400000000, -0.0012683000000000 ] - [ 0.0025597500000000, -0.0005700700000000, -0.0010709400000000 ] - [ 0.0001803300000000, 0.0001796100000000, -0.0002054200000000 ] - [ -0.0022130800000000, 0.0006984200000000, 0.0040392000000000 ] - [ -0.0011429200000000, 0.0000909300000000, 0.0004143200000000 ] - [ 0.0012856100000000, -0.0019052300000000, 0.0004211100000000 ] - [ -0.0035885300000000, 0.0025501500000000, -0.0030936200000000 ] - [ 0.0005657600000000, -0.0000414000000000, 0.0000757300000000 ] - [ -0.0010815200000000, -0.0000646500000000, -0.0002109200000000 ] - [ -0.0012363500000000, -0.0005471700000000, -0.0005318600000000 ] - [ 0.0003850100000000, 0.0012193000000000, -0.0018941700000000 ] - [ -0.0010479900000000, -0.0005742100000000, 0.0005400800000000 ] - [ -0.0002656200000000, 0.0002771900000000, -0.0029205200000000 ] - [ 0.0030348900000000, 0.0002014800000000, 0.0000762100000000 ] - [ 0.0008436200000000, 0.0001703200000000, 0.0000710600000000 ] - [ -0.0065191800000000, 0.0011892500000000, -0.0008243900000000 ] - [ -0.0012557000000000, -0.0002713200000000, 0.0003715500000000 ] - [ 0.0003457600000000, -0.0006828900000000, 0.0014124500000000 ] - [ 0.0271614200000000, -0.0125667800000000, -0.0098124300000000 ] - [ 0.0010819700000000, -0.0003088200000000, -0.0000872900000000 ] - [ -0.0007487400000000, -0.0001764800000000, -0.0002220500000000 ] - [ -0.0008035100000000, -0.0001637600000000, 0.0000448200000000 ] - [ 0.0147537100000000, 0.0055907600000000, 0.0101263800000000 ] - [ -0.0013216400000000, 0.0001605600000000, 0.0000655300000000 ] - [ -0.1188822600000000, -0.0000606400000000, 0.0002474800000000 ] - [ 0.0000889300000000, 0.0010220300000000, -0.0000870200000000 ] - [ 0.0039080200000000, -0.0000934400000000, -0.0009329500000000 ] - [ 0.0011355900000000, -0.0009265200000000, -0.0010247100000000 ] - [ 0.0003590300000000, -0.0025574100000000, 0.0022211600000000 ] - [ -0.0023306900000000, 0.0012200400000000, -0.0000585100000000 ] - [ -0.0004024800000000, -0.0000590500000000, -0.0013123700000000 ] - [ 0.0058428800000000, 0.0021352200000000, -0.0000340100000000 ] - [ 0.0007707100000000, -0.0000853600000000, -0.0000152700000000 ] - [ 0.0064863800000000, 0.0033682000000000, -0.0007304700000000 ] - [ -0.0026529400000000, 0.0016019800000000, 0.0003911000000000 ] - [ -0.0016654400000000, -0.0003136700000000, -0.0033752000000000 ] - [ 0.0006276900000000, -0.0036850000000000, 0.0037118100000000 ] - [ 0.0026684000000000, 0.0004514600000000, 0.0008783500000000 ] - [ 0.0005678500000000, -0.0015085600000000, -0.0000963800000000 ] - [ -0.0009726200000000, 0.0003247900000000, -0.0002806800000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0022751900000000, -0.0002570000000000, 0.0002615200000000 ] - [ -0.0112429100000000, 0.0094054700000000, 0.0066373500000000 ] - [ 0.0004569300000000, 0.0004265500000000, 0.0001557400000000 ] - [ 0.0066291000000000, -0.0049412800000000, -0.0009249200000000 ] - [ -0.0041283400000000, -0.0040874600000000, -0.0070201400000000 ] - [ -0.0022058300000000, -0.0003974800000000, 0.0001731800000000 ] - [ 0.0045891700000000, 0.0023518000000000, -0.0085068300000000 ] - [ -0.0017556400000000, -0.0000838400000000, -0.0005079500000000 ] - [ -0.0012116800000000, 0.0001594800000000, -0.0007018900000000 ] - [ 0.0014838500000000, 0.0002012100000000, 0.0000378900000000 ] - [ -0.0195141400000000, 0.0037368800000000, -0.0016134400000000 ] - [ -0.0002635400000000, -0.0047007100000000, 0.0033000800000000 ] - [ 0.0009812100000000, 0.0012716500000000, -0.0006461500000000 ] - [ 0.0001366800000000, 0.0000013000000000, -0.0001663100000000 ] - [ -0.0133437000000000, -0.0077338500000000, 0.0055107300000000 ] - [ 0.0032443900000000, 0.0010585700000000, 0.0014137000000000 ] - [ -0.0273935400000000, 0.0103789800000000, 0.0059735300000000 ] - [ 0.0010317000000000, -0.0000349800000000, 0.0000675200000000 ] - [ -0.0097256200000000, -0.0061117700000000, 0.0034024800000000 ] - [ 0.0053159100000000, -0.0018826600000000, -0.0020301000000000 ] - [ -0.0003017600000000, -0.0000739400000000, -0.0004741800000000 ] - [ 0.0010748500000000, -0.0003253800000000, 0.0002027900000000 ] - [ 0.0005250600000000, 0.0003540700000000, 0.0000160600000000 ] - [ 0.0001490000000000, 0.0006116500000000, 0.0019284900000000 ] - [ 0.0006631200000000, 0.0002346500000000, -0.0004179700000000 ] - [ -0.0136142900000000, -0.0034170000000000, -0.0110197700000000 ] - [ -0.0005178000000000, 0.0012483700000000, -0.0003048400000000 ] - [ 0.0003168000000000, -0.0005386100000000, -0.0005214200000000 ] - [ 0.0017875500000000, 0.0000369100000000, -0.0000629100000000 ] - [ 0.0006984100000000, -0.0045803100000000, -0.0012448500000000 ] - [ 0.0059609600000000, 0.0031994000000000, 0.0005997100000000 ] - [ -0.0005365900000000, -0.0005800900000000, 0.0000712200000000 ] - [ 0.0001024400000000, -0.0002082500000000, 0.0003566100000000 ] - [ 0.0006166900000000, -0.0004431700000000, 0.0002696700000000 ] - [ -0.0040838700000000, -0.0007390100000000, 0.0003756800000000 ] - [ 0.0015468100000000, -0.0001635100000000, 0.0008040400000000 ] - [ -0.0004883100000000, 0.0023890300000000, 0.0012170700000000 ] - [ -0.0024988300000000, 0.0008391300000000, 0.0009053300000000 ] - [ -0.0002245400000000, -0.0004606500000000, 0.0000493100000000 ] - [ 0.0021666100000000, -0.0004215600000000, -0.0038935700000000 ] - [ 0.0013730200000000, -0.0000719600000000, -0.0003214700000000 ] - [ -0.0011844700000000, 0.0021399900000000, -0.0004067000000000 ] - [ 0.0036012300000000, -0.0024339300000000, 0.0033000600000000 ] - [ -0.0005833600000000, -0.0000518600000000, 0.0001504900000000 ] - [ 0.0011732700000000, -0.0001725700000000, 0.0001917800000000 ] - [ 0.0012248200000000, 0.0006352500000000, 0.0003097500000000 ] - [ -0.0004616500000000, -0.0014520900000000, 0.0019133600000000 ] - [ 0.0009525800000000, 0.0007952200000000, -0.0005645000000000 ] - [ 0.0002809000000000, -0.0003697100000000, 0.0026863700000000 ] - [ -0.0027854200000000, -0.0002231100000000, -0.0001631000000000 ] - [ -0.0010565900000000, -0.0001515800000000, -0.0001682900000000 ] - [ 0.0062849200000000, -0.0012195600000000, 0.0009107300000000 ] - [ 0.0012575800000000, 0.0001891800000000, -0.0002921500000000 ] - [ -0.0002611700000000, 0.0006778500000000, -0.0015133700000000 ] - [ -0.0255543100000000, 0.0116254200000000, 0.0090138500000000 ] - [ -0.0009901500000000, 0.0002368100000000, 0.0000807600000000 ] - [ 0.0008191100000000, 0.0001891100000000, 0.0003186200000000 ] - [ 0.0007330800000000, 0.0001576000000000, 0.0000444600000000 ] - [ -0.0147436200000000, -0.0054126000000000, -0.0097805500000000 ] - [ 0.0014021200000000, -0.0000868000000000, -0.0000656000000000 ] - [ 0.1188074100000000, 0.0001636000000000, -0.0000375200000000 ] - [ -0.0001251700000000, -0.0009955500000000, 0.0001231400000000 ] - [ -0.0038762800000000, 0.0001179000000000, 0.0008920200000000 ] - [ -0.0011536200000000, 0.0008991400000000, 0.0009929800000000 ] - [ -0.0004011200000000, 0.0025762800000000, -0.0022410000000000 ] - [ 0.0023740400000000, -0.0012488700000000, 0.0000303600000000 ] - [ 0.0003896300000000, 0.0000235500000000, 0.0013561100000000 ] - [ -0.0058044900000000, -0.0020725900000000, 0.0000570600000000 ] - [ -0.0006907500000000, 0.0000093300000000, 0.0000923500000000 ] - [ -0.0065902500000000, -0.0033275300000000, 0.0008190900000000 ] - [ 0.0027275100000000, -0.0015387600000000, -0.0004738600000000 ] - [ 0.0015774100000000, 0.0002382200000000, 0.0032962900000000 ] - [ -0.0007044500000000, 0.0037942000000000, -0.0038247800000000 ] - [ -0.0025728200000000, -0.0005428700000000, -0.0009591900000000 ] - [ -0.0006636900000000, 0.0014094800000000, 0.0001886900000000 ] - [ 0.0010736100000000, -0.0002287700000000, 0.0003712400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001996500000000, 0.0013137700000000, 0.0004173200000000 ] - [ 0.0019839100000000, 0.0000154800000000, -0.0004139100000000 ] - [ -0.0042942200000000, 0.0012812700000000, -0.0055217500000000 ] - [ 0.0132674800000000, -0.0000301000000000, 0.0085322600000000 ] - [ 0.0020937600000000, -0.0003052700000000, 0.0001702800000000 ] - [ 0.0174488200000000, -0.0002094100000000, 0.0062381800000000 ] - [ 0.0041080900000000, -0.0094373800000000, 0.0000157400000000 ] - [ -0.0000670200000000, -0.0085980500000000, 0.0008312300000000 ] - [ 0.0016319400000000, -0.0007008600000000, -0.0012647600000000 ] - [ 0.0017185000000000, 0.0003587500000000, -0.0003052400000000 ] - [ -0.0039773300000000, 0.0027339400000000, -0.0049036400000000 ] - [ -0.0011060500000000, 0.0001959100000000, -0.0000934100000000 ] - [ 0.0010878200000000, -0.0000986400000000, 0.0002810600000000 ] - [ 0.0015737700000000, -0.0013886900000000, 0.0007009100000000 ] - [ -0.0036545500000000, 0.0027113800000000, -0.0020305600000000 ] - [ -0.0013184100000000, -0.0002284800000000, -0.0000439300000000 ] - [ -0.0013985000000000, 0.0005962800000000, 0.0000563700000000 ] - [ 0.0009928800000000, -0.0004311600000000, -0.0000769300000000 ] - [ 0.0001813200000000, 0.0001931300000000, -0.0003537900000000 ] - [ 0.0001451700000000, -0.0001193100000000, 0.0016978900000000 ] - [ -0.0017068500000000, 0.0000743400000000, -0.0001012000000000 ] - [ -0.0002157500000000, 0.0002680000000000, -0.0000094900000000 ] - [ 0.0023174600000000, 0.0016635200000000, -0.0018427900000000 ] - [ 0.0011133600000000, 0.0032506800000000, 0.0012463500000000 ] - [ -0.0059271700000000, 0.0026036100000000, 0.0008836000000000 ] - [ -0.0006769600000000, 0.0002202800000000, -0.0006531200000000 ] - [ -0.0057061300000000, -0.0019251500000000, 0.0003891600000000 ] - [ 0.0027301800000000, 0.0010954200000000, 0.0008102100000000 ] - [ -0.0000587300000000, -0.0004172700000000, 0.0000005100000000 ] - [ -0.0011677800000000, -0.0002041400000000, 0.0001442700000000 ] - [ 0.0004166200000000, -0.0013266100000000, 0.0009805000000000 ] - [ -0.0006325000000000, -0.0002551800000000, 0.0001710500000000 ] - [ -0.0013951000000000, -0.0000935000000000, 0.0003859000000000 ] - [ 0.0141645300000000, -0.0119106200000000, -0.0054886700000000 ] - [ -0.0034532700000000, 0.0015390900000000, 0.0006327400000000 ] - [ 0.0314643200000000, 0.0111073100000000, 0.0142497300000000 ] - [ -0.0012272900000000, 0.0003364000000000, -0.0000176100000000 ] - [ -0.0016151700000000, -0.0006725300000000, -0.0045459500000000 ] - [ 0.0126697600000000, 0.0052128900000000, -0.0092413300000000 ] - [ -0.0011815500000000, -0.0001965800000000, 0.0003193900000000 ] - [ -0.0004033200000000, -0.0004507100000000, -0.0002721400000000 ] - [ 0.0002994800000000, -0.0005769800000000, -0.0002155900000000 ] - [ 0.0116071000000000, 0.0051560000000000, -0.0070549000000000 ] - [ -0.0007305500000000, -0.0002778900000000, 0.0002557900000000 ] - [ -0.0001869200000000, 0.0000482200000000, 0.0003176000000000 ] - [ 0.0004016700000000, 0.0021236500000000, 0.0012804700000000 ] - [ 0.0154712100000000, -0.0117865400000000, -0.0056864100000000 ] - [ -0.0052876700000000, -0.0028013200000000, -0.0007325100000000 ] - [ -0.0011746100000000, 0.0000643000000000, -0.0000608200000000 ] - [ 0.0247458100000000, 0.0078169500000000, 0.0110911100000000 ] - [ -0.0000200200000000, -0.0003592100000000, 0.0012117800000000 ] - [ -0.0010051100000000, -0.0001822900000000, 0.0001537200000000 ] - [ 0.0005568500000000, -0.0011136400000000, -0.0009954800000000 ] - [ 0.0003547000000000, 0.0000158600000000, 0.0002320300000000 ] - [ 0.0029351100000000, 0.0002098900000000, 0.0002874400000000 ] - [ -0.0004190300000000, -0.0008495300000000, 0.0005761200000000 ] - [ -0.0016807100000000, 0.0007579200000000, 0.0012546500000000 ] - [ -0.0025384200000000, 0.0009995400000000, -0.0040656700000000 ] - [ -0.0002115500000000, 0.0021638900000000, -0.0018539600000000 ] - [ -0.0014584200000000, 0.0017398500000000, -0.0002098900000000 ] - [ 0.0004014700000000, -0.0022402400000000, 0.0025795100000000 ] - [ -0.0023662800000000, 0.0000620700000000, -0.0000272200000000 ] - [ -0.0003907300000000, -0.0000264500000000, 0.0020919900000000 ] - [ 0.0058084100000000, -0.0013630000000000, -0.0012550000000000 ] - [ -0.1253338600000000, -0.0042949500000000, 0.0039204100000000 ] - [ 0.0016968400000000, 0.0009789300000000, 0.0008955000000000 ] - [ 0.0038415200000000, 0.0009027900000000, 0.0001924200000000 ] - [ -0.0002237100000000, 0.0001878300000000, -0.0009748500000000 ] - [ 0.0003965600000000, -0.0010648100000000, 0.0010558700000000 ] - [ 0.0034451700000000, 0.0008380100000000, -0.0017205800000000 ] - [ -0.0003193500000000, 0.0019586500000000, 0.0004026600000000 ] - [ -0.0010910000000000, -0.0006080000000000, -0.0014358000000000 ] - [ 0.0006825500000000, 0.0000875200000000, -0.0000297200000000 ] - [ -0.0015394900000000, 0.0034128000000000, 0.0001763600000000 ] - [ -0.0032388100000000, -0.0001698900000000, -0.0006218800000000 ] - [ 0.0068454000000000, 0.0004183200000000, -0.0030096100000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000933300000000, -0.0012269100000000, -0.0003070000000000 ] - [ -0.0018962900000000, -0.0001011800000000, 0.0005201400000000 ] - [ 0.0043800100000000, -0.0011818300000000, 0.0053659300000000 ] - [ -0.0133890800000000, -0.0000973700000000, -0.0086982800000000 ] - [ -0.0020101700000000, 0.0001981400000000, -0.0000745100000000 ] - [ -0.0175028800000000, 0.0001733300000000, -0.0062560500000000 ] - [ -0.0041902000000000, 0.0095410300000000, 0.0000896200000000 ] - [ -0.0000571100000000, 0.0087284200000000, -0.0007515100000000 ] - [ -0.0015314800000000, 0.0007908400000000, 0.0011669500000000 ] - [ -0.0018009800000000, -0.0004737000000000, 0.0002145900000000 ] - [ 0.0040657400000000, -0.0026469800000000, 0.0048482200000000 ] - [ 0.0012148100000000, -0.0002887000000000, 0.0001792000000000 ] - [ -0.0009396500000000, 0.0001466100000000, -0.0005620800000000 ] - [ -0.0015649800000000, 0.0012872600000000, -0.0007658600000000 ] - [ 0.0036486400000000, -0.0026261400000000, 0.0019744300000000 ] - [ 0.0012215500000000, 0.0001555400000000, 0.0000557300000000 ] - [ 0.0012087100000000, -0.0005343300000000, -0.0000945700000000 ] - [ -0.0008089000000000, 0.0003659300000000, 0.0000402800000000 ] - [ -0.0002230900000000, -0.0000022300000000, 0.0002861600000000 ] - [ -0.0002097700000000, 0.0000840700000000, -0.0015222600000000 ] - [ 0.0017659000000000, -0.0000312700000000, 0.0002838800000000 ] - [ 0.0001772200000000, -0.0004525100000000, 0.0000718600000000 ] - [ -0.0022560200000000, -0.0017115700000000, 0.0016596700000000 ] - [ -0.0010822000000000, -0.0034266900000000, -0.0013088100000000 ] - [ 0.0059347900000000, -0.0024063500000000, -0.0008232700000000 ] - [ 0.0006046800000000, -0.0001857500000000, 0.0004657300000000 ] - [ 0.0058800900000000, 0.0019928500000000, -0.0003377600000000 ] - [ -0.0029095400000000, -0.0011545300000000, -0.0007631900000000 ] - [ 0.0001029200000000, 0.0001346000000000, 0.0001516500000000 ] - [ 0.0011705300000000, 0.0002943400000000, -0.0000679000000000 ] - [ -0.0007003100000000, 0.0014925300000000, -0.0009409300000000 ] - [ 0.0009076200000000, 0.0001005400000000, -0.0001267800000000 ] - [ 0.0015484900000000, 0.0000463300000000, -0.0001044400000000 ] - [ -0.0138378600000000, 0.0116506000000000, 0.0052839800000000 ] - [ 0.0032763900000000, -0.0015943200000000, -0.0009173800000000 ] - [ -0.0296700100000000, -0.0101827700000000, -0.0128467500000000 ] - [ 0.0009419200000000, -0.0004926100000000, -0.0000333200000000 ] - [ 0.0016550300000000, 0.0009593000000000, 0.0043911300000000 ] - [ -0.0126652300000000, -0.0055729200000000, 0.0092596100000000 ] - [ 0.0011310200000000, 0.0004760400000000, -0.0001622300000000 ] - [ 0.0006318000000000, 0.0004696000000000, 0.0003612700000000 ] - [ -0.0002125900000000, 0.0008002000000000, 0.0002378600000000 ] - [ -0.0116488800000000, -0.0049802200000000, 0.0071616500000000 ] - [ 0.0007017600000000, 0.0001888800000000, -0.0000299200000000 ] - [ 0.0002773100000000, -0.0002769800000000, -0.0003396900000000 ] - [ -0.0004203800000000, -0.0020407300000000, -0.0015069000000000 ] - [ -0.0158487600000000, 0.0121975800000000, 0.0059611800000000 ] - [ 0.0051938200000000, 0.0030120200000000, 0.0007041100000000 ] - [ 0.0011908900000000, -0.0001584500000000, -0.0001684700000000 ] - [ -0.0259498200000000, -0.0084993800000000, -0.0122903700000000 ] - [ -0.0002234500000000, 0.0003795000000000, -0.0012917800000000 ] - [ 0.0007763900000000, 0.0001612900000000, -0.0000615400000000 ] - [ -0.0005618500000000, 0.0010317700000000, 0.0010708300000000 ] - [ -0.0002895700000000, -0.0000267900000000, -0.0003228800000000 ] - [ -0.0030368800000000, -0.0001316900000000, -0.0002983800000000 ] - [ 0.0004941500000000, 0.0007791600000000, -0.0005892800000000 ] - [ 0.0017495700000000, -0.0007375600000000, -0.0011464200000000 ] - [ 0.0024627300000000, -0.0010124100000000, 0.0041383000000000 ] - [ 0.0001248500000000, -0.0021576900000000, 0.0017607200000000 ] - [ 0.0015487700000000, -0.0016570600000000, 0.0002176200000000 ] - [ -0.0003605600000000, 0.0022213400000000, -0.0025560800000000 ] - [ 0.0023393000000000, -0.0000262700000000, 0.0000558300000000 ] - [ 0.0004002000000000, 0.0000610300000000, -0.0021161400000000 ] - [ -0.0058435000000000, 0.0013072400000000, 0.0012134900000000 ] - [ 0.1253777800000000, 0.0038299800000000, -0.0041468500000000 ] - [ -0.0016608800000000, -0.0010114400000000, -0.0009332300000000 ] - [ -0.0038793100000000, -0.0009254700000000, -0.0001542600000000 ] - [ 0.0002415100000000, -0.0001579700000000, 0.0010144800000000 ] - [ -0.0003311200000000, 0.0009834400000000, -0.0009749800000000 ] - [ -0.0035233700000000, -0.0007516600000000, 0.0017822400000000 ] - [ 0.0003999500000000, -0.0018851100000000, -0.0004795800000000 ] - [ 0.0010167600000000, 0.0005285900000000, 0.0013528900000000 ] - [ -0.0007823800000000, 0.0000070800000000, -0.0000645600000000 ] - [ 0.0016128500000000, -0.0035048800000000, -0.0002732100000000 ] - [ 0.0031405200000000, 0.0000824100000000, 0.0007298500000000 ] - [ -0.0067912800000000, -0.0003269900000000, 0.0031383500000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0037385000000000, 0.0024772600000000, -0.0005722100000000 ] - [ -0.0004600700000000, -0.0004803900000000, -0.0005238400000000 ] - [ 0.0057216400000000, -0.0049799000000000, -0.0004441600000000 ] - [ 0.0009599800000000, 0.0002840200000000, -0.0001001900000000 ] - [ -0.0001696300000000, 0.0006908400000000, 0.0005549400000000 ] - [ -0.0023139100000000, 0.0008417500000000, -0.0003144300000000 ] - [ 0.0011039800000000, 0.0002257300000000, 0.0002307500000000 ] - [ -0.0017402900000000, -0.0001130700000000, 0.0030992100000000 ] - [ -0.0027354800000000, 0.0003199000000000, 0.0012930600000000 ] - [ 0.0076512000000000, -0.0024646100000000, -0.0021452900000000 ] - [ 0.0002292700000000, 0.0000397800000000, -0.0001382100000000 ] - [ 0.0020191400000000, 0.0000617500000000, -0.0006036300000000 ] - [ -0.0006639400000000, -0.0004018600000000, 0.0005420200000000 ] - [ 0.0015172100000000, 0.0007628700000000, -0.0004509100000000 ] - [ -0.0002591000000000, -0.0000767000000000, -0.0000022200000000 ] - [ 0.0004964300000000, -0.0001564700000000, -0.0001539000000000 ] - [ -0.0002334400000000, 0.0002053600000000, 0.0000109500000000 ] - [ 0.0012103500000000, -0.0024928900000000, 0.0003081000000000 ] - [ -0.0006214300000000, -0.0000453500000000, 0.0001286000000000 ] - [ 0.0002005800000000, 0.0001183500000000, 0.0003709900000000 ] - [ -0.0010321300000000, 0.0000325800000000, 0.0019799300000000 ] - [ 0.0019088300000000, -0.0003646700000000, 0.0002159700000000 ] - [ -0.0007760700000000, -0.0005784800000000, -0.0024338900000000 ] - [ -0.0009250300000000, -0.0005988400000000, -0.0004033100000000 ] - [ 0.0009879300000000, -0.0009291100000000, 0.0006726700000000 ] - [ -0.0003463700000000, -0.0000956000000000, -0.0003350700000000 ] - [ -0.0004990200000000, -0.0004609900000000, 0.0006015500000000 ] - [ -0.0003816300000000, 0.0022298400000000, 0.0009198700000000 ] - [ 0.0011310900000000, -0.0005015500000000, 0.0005741300000000 ] - [ 0.0001812300000000, 0.0004426000000000, 0.0004886000000000 ] - [ -0.0000931500000000, -0.0000565000000000, 0.0000852600000000 ] - [ -0.0012221100000000, 0.0021016600000000, 0.0004837200000000 ] - [ 0.0003965700000000, -0.0004311200000000, -0.0015114500000000 ] - [ 0.0002932300000000, 0.0004591100000000, -0.0007593400000000 ] - [ -0.0007775700000000, 0.0000925900000000, 0.0000897700000000 ] - [ 0.0009601300000000, 0.0002993800000000, 0.0000915600000000 ] - [ -0.0006127800000000, -0.0011140800000000, -0.0004562500000000 ] - [ -0.0005794500000000, 0.0000423000000000, -0.0001487800000000 ] - [ -0.0014406800000000, 0.0010809200000000, -0.0011965700000000 ] - [ 0.0003581200000000, 0.0004960300000000, 0.0006336100000000 ] - [ 0.0024270500000000, 0.0006087700000000, -0.0003604100000000 ] - [ -0.0012725300000000, 0.0004774400000000, -0.0001554000000000 ] - [ 0.0000185300000000, 0.0001269900000000, 0.0000677600000000 ] - [ -0.0035034000000000, -0.0002668700000000, -0.0007112400000000 ] - [ 0.0018448700000000, 0.0002644500000000, 0.0001505600000000 ] - [ 0.0004037600000000, -0.0000981600000000, -0.0005817200000000 ] - [ -0.0004712500000000, 0.0001071600000000, -0.0001434200000000 ] - [ 0.0003295300000000, -0.0000192300000000, 0.0000774400000000 ] - [ -0.0000559400000000, 0.0000501300000000, -0.0002101800000000 ] - [ -0.0006256300000000, 0.0000101600000000, -0.0003103300000000 ] - [ -0.0027253200000000, 0.0003877400000000, 0.0006488500000000 ] - [ 0.0005108000000000, 0.0000070200000000, 0.0002714700000000 ] - [ 0.0007404400000000, -0.0004853900000000, 0.0001182300000000 ] - [ -0.0012923900000000, -0.0003756900000000, 0.0003489600000000 ] - [ -0.0003629800000000, 0.0000760300000000, 0.0000800600000000 ] - [ -0.0033654900000000, 0.0002359500000000, 0.0002098500000000 ] - [ 0.0006538400000000, -0.0000335400000000, 0.0000691100000000 ] - [ 0.0018774500000000, -0.0001751200000000, -0.0001562100000000 ] - [ -0.0003836900000000, -0.0000351100000000, -0.0001445800000000 ] - [ 0.0028493200000000, 0.0003337800000000, 0.0001999400000000 ] - [ 0.0007520400000000, 0.0000374800000000, 0.0000641000000000 ] - [ 0.0065098900000000, 0.0033312300000000, 0.0015815100000000 ] - [ -0.0026667000000000, -0.0007670500000000, -0.0002976300000000 ] - [ -0.0016525300000000, 0.0004176100000000, -0.0033664900000000 ] - [ 0.0003573400000000, -0.0009985500000000, 0.0010035100000000 ] - [ 0.0035059500000000, 0.0013853100000000, 0.0019163900000000 ] - [ -0.0003838300000000, -0.0017708500000000, -0.0005517300000000 ] - [ -0.0010331800000000, 0.0004579400000000, -0.0007791000000000 ] - [ -0.0117390200000000, -0.0000034700000000, 0.0000226500000000 ] - [ -0.0003855200000000, 0.0001556500000000, -0.0000760500000000 ] - [ 0.0010674200000000, -0.0000756400000000, -0.0000994700000000 ] - [ 0.0007019100000000, -0.0000984600000000, -0.0001580200000000 ] - [ 0.0003765800000000, -0.0014592000000000, 0.0014640000000000 ] - [ -0.0005240100000000, 0.0005241900000000, 0.0004371000000000 ] - [ 0.0002894700000000, -0.0004441300000000, -0.0009381000000000 ] - [ 0.0015221100000000, 0.0011489900000000, -0.0003730100000000 ]- atom: 69 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0036672000000000, -0.0023803000000000, 0.0006817100000000 ] - [ 0.0005498200000000, 0.0003953800000000, 0.0006342400000000 ] - [ -0.0056624200000000, 0.0051107300000000, 0.0003430900000000 ] - [ -0.0010589500000000, -0.0003689600000000, -0.0000069100000000 ] - [ 0.0002461900000000, -0.0007954100000000, -0.0004604600000000 ] - [ 0.0022064600000000, -0.0009579300000000, 0.0002480800000000 ] - [ -0.0012129900000000, -0.0001324400000000, -0.0001468500000000 ] - [ 0.0016948700000000, 0.0002238500000000, -0.0030108300000000 ] - [ 0.0028182100000000, -0.0002265900000000, -0.0014016800000000 ] - [ -0.0076846000000000, 0.0023312000000000, 0.0020180700000000 ] - [ -0.0001379700000000, 0.0000678800000000, 0.0000424800000000 ] - [ -0.0019103800000000, -0.0001615800000000, 0.0006991600000000 ] - [ 0.0008015800000000, 0.0004522300000000, -0.0008320300000000 ] - [ -0.0018553300000000, -0.0008310300000000, 0.0004185200000000 ] - [ 0.0002536900000000, 0.0001588500000000, -0.0000726700000000 ] - [ -0.0005758500000000, 0.0000848600000000, 0.0001654200000000 ] - [ 0.0000458800000000, -0.0001355000000000, -0.0000480900000000 ] - [ -0.0010640800000000, 0.0024060800000000, -0.0003463500000000 ] - [ 0.0005909600000000, 0.0002451400000000, -0.0002041400000000 ] - [ -0.0002801200000000, -0.0001487000000000, -0.0001730900000000 ] - [ 0.0011713500000000, -0.0000037300000000, -0.0018092600000000 ] - [ -0.0019468100000000, 0.0001812400000000, -0.0001386600000000 ] - [ 0.0008357000000000, 0.0005457800000000, 0.0022597600000000 ] - [ 0.0009589100000000, 0.0004097000000000, 0.0003341100000000 ] - [ -0.0009435600000000, 0.0011290200000000, -0.0006074600000000 ] - [ 0.0002798000000000, 0.0001292500000000, 0.0001395000000000 ] - [ 0.0006926700000000, 0.0005253000000000, -0.0005609200000000 ] - [ 0.0001724800000000, -0.0023143100000000, -0.0008900800000000 ] - [ -0.0010931600000000, 0.0002088400000000, -0.0004283800000000 ] - [ -0.0001697500000000, -0.0003674700000000, -0.0004112700000000 ] - [ -0.0001961800000000, 0.0001967000000000, -0.0000406600000000 ] - [ 0.0015083000000000, -0.0022222800000000, -0.0004356500000000 ] - [ -0.0002326700000000, 0.0003808400000000, 0.0017851000000000 ] - [ -0.0000146500000000, -0.0003167100000000, 0.0007154600000000 ] - [ 0.0006353900000000, -0.0001364900000000, -0.0003743100000000 ] - [ -0.0011140000000000, -0.0002503100000000, 0.0001883400000000 ] - [ 0.0003362400000000, 0.0009598800000000, 0.0004072600000000 ] - [ 0.0006282100000000, 0.0002410700000000, -0.0000024800000000 ] - [ 0.0013965600000000, -0.0013769500000000, 0.0010623000000000 ] - [ -0.0003975700000000, -0.0002115300000000, -0.0004900600000000 ] - [ -0.0022021500000000, -0.0006019200000000, 0.0004562800000000 ] - [ 0.0013708500000000, -0.0002620000000000, 0.0001726900000000 ] - [ 0.0000003400000000, -0.0000275000000000, 0.0001418700000000 ] - [ 0.0035109600000000, 0.0001702400000000, 0.0009267700000000 ] - [ -0.0017514300000000, -0.0004897900000000, -0.0001600600000000 ] - [ -0.0004328200000000, 0.0001975000000000, 0.0003723300000000 ] - [ 0.0003733200000000, -0.0003242800000000, 0.0001669700000000 ] - [ -0.0004248200000000, 0.0002347800000000, -0.0001047800000000 ] - [ 0.0000837800000000, -0.0001476500000000, -0.0000045500000000 ] - [ 0.0008460200000000, -0.0000324500000000, 0.0002160900000000 ] - [ 0.0025146300000000, -0.0003726200000000, -0.0007517100000000 ] - [ -0.0007299800000000, -0.0000306400000000, -0.0001747900000000 ] - [ -0.0007514400000000, 0.0004162100000000, -0.0000397100000000 ] - [ 0.0013669000000000, 0.0003720700000000, -0.0004351300000000 ] - [ 0.0002903600000000, 0.0000018200000000, -0.0000864000000000 ] - [ 0.0034444000000000, -0.0003081700000000, -0.0002127900000000 ] - [ -0.0005761000000000, 0.0000459800000000, 0.0000238200000000 ] - [ -0.0019532700000000, 0.0001742100000000, 0.0002349400000000 ] - [ 0.0003092800000000, 0.0000428400000000, 0.0000667700000000 ] - [ -0.0027835000000000, -0.0002565800000000, -0.0001975900000000 ] - [ -0.0007215900000000, -0.0000720400000000, -0.0000296400000000 ] - [ -0.0065755400000000, -0.0033411600000000, -0.0015606300000000 ] - [ 0.0027174200000000, 0.0007810200000000, 0.0002542000000000 ] - [ 0.0015902600000000, -0.0004477700000000, 0.0033284000000000 ] - [ -0.0003765800000000, 0.0010335500000000, -0.0010454900000000 ] - [ -0.0034723800000000, -0.0014045100000000, -0.0019284000000000 ] - [ 0.0003331300000000, 0.0017324000000000, 0.0005853700000000 ] - [ 0.0010771300000000, -0.0004225600000000, 0.0008106000000000 ] - [ 0.0121061500000000, -0.0000355200000000, 0.0000528800000000 ] - [ 0.0003083400000000, -0.0000820300000000, 0.0001519800000000 ] - [ -0.0009921100000000, 0.0001520000000000, 0.0000205100000000 ] - [ -0.0007760800000000, 0.0000227100000000, 0.0000812100000000 ] - [ -0.0004811100000000, 0.0015472200000000, -0.0015515700000000 ] - [ 0.0006243900000000, -0.0006172500000000, -0.0005292800000000 ] - [ -0.0003757200000000, 0.0003521500000000, 0.0010375400000000 ] - [ -0.0014304600000000, -0.0010458600000000, 0.0004609700000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0045192800000000, 0.0021498900000000, 0.0047513800000000 ] - [ -0.0039308600000000, 0.0003358500000000, -0.0017368200000000 ] - [ 0.0011095000000000, 0.0002543400000000, -0.0002486100000000 ] - [ -0.0002329200000000, -0.0001660000000000, 0.0005125600000000 ] - [ -0.0039681800000000, -0.0010697400000000, -0.0005759000000000 ] - [ -0.0001137400000000, 0.0001109000000000, 0.0002510000000000 ] - [ 0.0001014600000000, -0.0003911500000000, 0.0003110200000000 ] - [ 0.0006309300000000, -0.0002129800000000, -0.0003362300000000 ] - [ -0.0018984400000000, -0.0038354200000000, -0.0009493200000000 ] - [ -0.0010959300000000, 0.0008534600000000, -0.0020688400000000 ] - [ 0.0019338200000000, 0.0004480900000000, -0.0001040800000000 ] - [ 0.0092098000000000, 0.0023359100000000, 0.0003358800000000 ] - [ -0.0036443400000000, -0.0001044600000000, -0.0006086900000000 ] - [ -0.0008988900000000, -0.0001941500000000, 0.0000847200000000 ] - [ 0.0002480900000000, 0.0003798100000000, -0.0003970800000000 ] - [ 0.0014769400000000, -0.0012121300000000, -0.0002028400000000 ] - [ 0.0027041500000000, -0.0004163400000000, -0.0008048400000000 ] - [ -0.0021320800000000, 0.0005805100000000, -0.0010518500000000 ] - [ -0.0003933100000000, 0.0002465600000000, -0.0006541500000000 ] - [ -0.0007832600000000, -0.0002411400000000, 0.0004248000000000 ] - [ 0.0007564200000000, -0.0002181800000000, 0.0006037000000000 ] - [ -0.0000447800000000, 0.0007589500000000, -0.0001816500000000 ] - [ -0.0005646800000000, -0.0000216200000000, 0.0000570600000000 ] - [ -0.0004885900000000, 0.0000330700000000, 0.0002505000000000 ] - [ 0.0002499100000000, 0.0000313600000000, 0.0000183400000000 ] - [ 0.0020635400000000, 0.0011671300000000, 0.0004323400000000 ] - [ 0.0005596900000000, 0.0001061400000000, -0.0001089100000000 ] - [ -0.0008033800000000, -0.0002638100000000, -0.0001311800000000 ] - [ -0.0004799000000000, -0.0005068500000000, -0.0008483100000000 ] - [ 0.0014309400000000, 0.0002301700000000, 0.0002269800000000 ] - [ -0.0014616500000000, -0.0005070200000000, 0.0003722300000000 ] - [ 0.0019625600000000, 0.0001508000000000, 0.0003372800000000 ] - [ 0.0029319000000000, 0.0003054300000000, -0.0001844500000000 ] - [ -0.0001690800000000, 0.0002551800000000, 0.0000346600000000 ] - [ 0.0002284200000000, 0.0001152600000000, -0.0000875200000000 ] - [ -0.0003092800000000, -0.0000815500000000, 0.0000251500000000 ] - [ 0.0005391400000000, 0.0000600700000000, 0.0000565100000000 ] - [ 0.0001911300000000, -0.0002495200000000, -0.0004913000000000 ] - [ -0.0003263600000000, -0.0001855600000000, 0.0000377500000000 ] - [ 0.0008608000000000, 0.0000849300000000, 0.0002693700000000 ] - [ 0.0006124700000000, -0.0008495200000000, -0.0022909900000000 ] - [ -0.0015503500000000, -0.0023412200000000, -0.0003093900000000 ] - [ -0.0004240600000000, -0.0000575900000000, 0.0001562600000000 ] - [ 0.0012739000000000, -0.0008100000000000, 0.0008628000000000 ] - [ -0.0007006600000000, 0.0025460400000000, 0.0011090900000000 ] - [ -0.0009052600000000, 0.0003096600000000, 0.0003714300000000 ] - [ -0.0003567900000000, 0.0001219700000000, 0.0000052600000000 ] - [ 0.0002908800000000, -0.0001730500000000, -0.0001562800000000 ] - [ 0.0016498000000000, 0.0003224000000000, 0.0004307000000000 ] - [ -0.0001336100000000, -0.0000412800000000, -0.0002144200000000 ] - [ -0.0006346800000000, -0.0003662700000000, 0.0003553800000000 ] - [ 0.0005810500000000, -0.0004160100000000, 0.0028015100000000 ] - [ -0.0010781600000000, -0.0013848700000000, -0.0005234300000000 ] - [ -0.0031049400000000, -0.0003587200000000, 0.0018776000000000 ] - [ -0.0013851600000000, 0.0006248300000000, -0.0002998700000000 ] - [ -0.0000717500000000, -0.0002855600000000, 0.0004829500000000 ] - [ 0.0004775700000000, 0.0005756900000000, 0.0007304600000000 ] - [ 0.0000975400000000, -0.0000130800000000, -0.0002170100000000 ] - [ -0.0002971500000000, 0.0003188200000000, -0.0008356100000000 ] - [ -0.0000217500000000, 0.0001880400000000, -0.0000207200000000 ] - [ 0.0006718400000000, -0.0037952600000000, 0.0037644700000000 ] - [ 0.0026109700000000, 0.0003461400000000, -0.0014510600000000 ] - [ 0.0006394000000000, 0.0009318600000000, 0.0002592600000000 ] - [ -0.0010374500000000, -0.0001603800000000, -0.0005153000000000 ] - [ 0.0007225800000000, -0.0000029900000000, -0.0000572100000000 ] - [ -0.0015769100000000, 0.0030584400000000, -0.0001465100000000 ] - [ -0.0032015400000000, 0.0002150200000000, 0.0003991500000000 ] - [ 0.0068169100000000, -0.0006575800000000, -0.0034206000000000 ] - [ 0.0004719200000000, -0.0015423200000000, 0.0015383100000000 ] - [ -0.0006090100000000, 0.0004549800000000, -0.0003604700000000 ] - [ 0.0003673200000000, 0.0005226300000000, 0.0010624400000000 ] - [ 0.0014370200000000, -0.0010309700000000, -0.0006116500000000 ] - [ -0.0132261800000000, 0.0023960000000000, -0.0024048400000000 ] - [ 0.0007050000000000, 0.0001151800000000, 0.0000130000000000 ] - [ 0.0011282000000000, 0.0000143200000000, 0.0001092300000000 ] - [ -0.0002077500000000, 0.0001084500000000, -0.0001146100000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0046347900000000, -0.0020881500000000, -0.0046892000000000 ] - [ 0.0040574500000000, -0.0004190100000000, 0.0018272500000000 ] - [ -0.0010193000000000, -0.0001636600000000, 0.0001385900000000 ] - [ 0.0001309100000000, 0.0000798200000000, -0.0006207200000000 ] - [ 0.0040571800000000, 0.0009884000000000, 0.0006693400000000 ] - [ 0.0000116300000000, -0.0002054600000000, -0.0003395800000000 ] - [ -0.0002186600000000, 0.0004839100000000, -0.0002240800000000 ] - [ -0.0007122500000000, 0.0003242600000000, 0.0004349100000000 ] - [ 0.0020478300000000, 0.0039439000000000, 0.0008603800000000 ] - [ 0.0009883900000000, -0.0009744000000000, 0.0019895600000000 ] - [ -0.0018491300000000, -0.0003474800000000, 0.0000117700000000 ] - [ -0.0090251900000000, -0.0024016700000000, -0.0002331400000000 ] - [ 0.0037841100000000, 0.0001466300000000, 0.0003208400000000 ] - [ 0.0009063600000000, 0.0001093000000000, -0.0001568800000000 ] - [ -0.0002531000000000, -0.0002989900000000, 0.0003223900000000 ] - [ -0.0015769300000000, 0.0011341600000000, 0.0002140900000000 ] - [ -0.0028923700000000, 0.0004844400000000, 0.0007766000000000 ] - [ 0.0023243200000000, -0.0006494800000000, 0.0010261800000000 ] - [ 0.0005126400000000, -0.0000669000000000, 0.0006354100000000 ] - [ 0.0007070100000000, 0.0002128800000000, -0.0002286900000000 ] - [ -0.0006873800000000, 0.0002540800000000, -0.0004143600000000 ] - [ 0.0000005100000000, -0.0009522200000000, 0.0002472900000000 ] - [ 0.0006367300000000, -0.0000145300000000, -0.0002507400000000 ] - [ 0.0005267500000000, -0.0002242000000000, -0.0003171300000000 ] - [ -0.0002190800000000, 0.0001655600000000, 0.0000539800000000 ] - [ -0.0021094000000000, -0.0011615400000000, -0.0006180100000000 ] - [ -0.0003676200000000, -0.0000390400000000, 0.0001478300000000 ] - [ 0.0006098400000000, 0.0001963600000000, 0.0001690500000000 ] - [ 0.0003221400000000, 0.0001785600000000, 0.0009843200000000 ] - [ -0.0014288300000000, -0.0001519900000000, -0.0001400700000000 ] - [ 0.0011766000000000, 0.0006520800000000, -0.0003335400000000 ] - [ -0.0016726900000000, -0.0002881900000000, -0.0003131700000000 ] - [ -0.0027974800000000, -0.0003468800000000, 0.0004709700000000 ] - [ 0.0004566900000000, -0.0001167700000000, -0.0000815700000000 ] - [ -0.0003663000000000, -0.0001610100000000, -0.0002009500000000 ] - [ 0.0001640800000000, 0.0001285400000000, 0.0002590800000000 ] - [ -0.0008196000000000, -0.0002051400000000, -0.0001018500000000 ] - [ -0.0001390000000000, 0.0005325600000000, 0.0003439300000000 ] - [ 0.0002797900000000, -0.0001009800000000, -0.0001792000000000 ] - [ -0.0009117400000000, 0.0001986900000000, -0.0001257400000000 ] - [ -0.0004286000000000, 0.0008678700000000, 0.0023885600000000 ] - [ 0.0016776700000000, 0.0025419400000000, 0.0003335900000000 ] - [ 0.0004454900000000, 0.0001599600000000, 0.0000502800000000 ] - [ -0.0012814900000000, 0.0007257500000000, -0.0006551000000000 ] - [ 0.0007537800000000, -0.0027694300000000, -0.0011294700000000 ] - [ 0.0008835300000000, -0.0002116000000000, -0.0005865000000000 ] - [ 0.0002617800000000, -0.0003365000000000, 0.0000173700000000 ] - [ -0.0003944700000000, 0.0003815700000000, 0.0001317200000000 ] - [ -0.0016228900000000, -0.0004323600000000, -0.0006522000000000 ] - [ 0.0003560700000000, 0.0000189100000000, 0.0001182600000000 ] - [ 0.0004279700000000, 0.0003860900000000, -0.0004541800000000 ] - [ -0.0008297100000000, 0.0003937400000000, -0.0027102400000000 ] - [ 0.0010730600000000, 0.0013248900000000, 0.0006072900000000 ] - [ 0.0031683400000000, 0.0003455300000000, -0.0019412000000000 ] - [ 0.0013178900000000, -0.0005422000000000, 0.0002923500000000 ] - [ 0.0001624800000000, 0.0002086700000000, -0.0004925400000000 ] - [ -0.0004102300000000, -0.0005654400000000, -0.0006413500000000 ] - [ -0.0001750800000000, 0.0000035900000000, 0.0002998600000000 ] - [ 0.0002258200000000, -0.0003095000000000, 0.0007536100000000 ] - [ 0.0000852500000000, -0.0001115300000000, 0.0000253900000000 ] - [ -0.0006622900000000, 0.0037400600000000, -0.0037132800000000 ] - [ -0.0026449600000000, -0.0003070300000000, 0.0014678000000000 ] - [ -0.0005988600000000, -0.0009054600000000, -0.0002933400000000 ] - [ 0.0010124000000000, 0.0001238500000000, 0.0004786600000000 ] - [ -0.0007540300000000, 0.0000324400000000, 0.0000232600000000 ] - [ 0.0015773600000000, -0.0030890200000000, 0.0001069900000000 ] - [ 0.0031830900000000, -0.0002349500000000, -0.0003458400000000 ] - [ -0.0068271900000000, 0.0006948900000000, 0.0034988800000000 ] - [ -0.0003866800000000, 0.0014743000000000, -0.0014690600000000 ] - [ 0.0005399700000000, -0.0003792100000000, 0.0004356300000000 ] - [ -0.0002981300000000, -0.0004437500000000, -0.0011323400000000 ] - [ -0.0015150400000000, 0.0009451600000000, 0.0005306000000000 ] - [ 0.0132091400000000, -0.0022378800000000, 0.0022321300000000 ] - [ -0.0006088600000000, -0.0002102800000000, -0.0001064600000000 ] - [ -0.0012218000000000, -0.0001043600000000, -0.0000140800000000 ] - [ 0.0002991500000000, -0.0000151600000000, 0.0002098200000000 ]