# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ae3bd4f-ffa7-4fef-8ed7-b68c9b0d8373/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 Cd4As2I3 / Pa-3 (205) / materials id 27528](https://mdr.nims.go.jp/datasets/e64de7b8-4bdd-4c91-8f2f-833a3c12fc53) ## 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: "Pa-3" number: 205 Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.926702390000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.926702390000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.926702390000001 ] # c points: - symbol: As # 1 coordinates: [ 0.105183950000000, 0.105183950000000, 0.105183950000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.394816050000000, 0.894816050000000, 0.605183950000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.605183950000000, 0.394816050000000, 0.894816050000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.894816050000000, 0.605183950000000, 0.394816050000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.894816050000000, 0.894816050000000, 0.894816050000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.605183950000000, 0.105183950000000, 0.394816050000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.394816050000000, 0.605183950000000, 0.105183950000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.105183950000000, 0.394816050000000, 0.605183950000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.446105530000000, 0.446105530000000, 0.446105530000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.053894470000000, 0.553894470000000, 0.946105530000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.946105530000000, 0.053894470000000, 0.553894470000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.553894470000000, 0.946105530000000, 0.053894470000000 ] mass: 74.921600 - symbol: As # 13 coordinates: [ 0.553894470000000, 0.553894470000000, 0.553894470000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.946105530000000, 0.446105530000000, 0.053894470000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.053894470000000, 0.946105530000000, 0.446105530000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.446105530000000, 0.053894470000000, 0.946105530000000 ] mass: 74.921600 - symbol: Cd # 17 coordinates: [ 0.032597290000000, 0.996665510000000, 0.253962190000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.253962190000000, 0.032597290000000, 0.996665510000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.996665510000000, 0.253962190000000, 0.032597290000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.503334490000000, 0.746037810000000, 0.532597290000000 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.753962190000000, 0.467402710000000, 0.003334490000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.003334490000000, 0.753962190000000, 0.467402710000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.246037810000000, 0.967402710000000, 0.496665510000000 ] mass: 112.411000 - symbol: Cd # 24 coordinates: [ 0.746037810000000, 0.532597290000000, 0.503334490000000 ] mass: 112.411000 - symbol: Cd # 25 coordinates: [ 0.496665510000000, 0.246037810000000, 0.967402710000000 ] mass: 112.411000 - symbol: Cd # 26 coordinates: [ 0.532597290000000, 0.503334490000000, 0.746037810000000 ] mass: 112.411000 - symbol: Cd # 27 coordinates: [ 0.967402710000000, 0.496665510000000, 0.246037810000000 ] mass: 112.411000 - symbol: Cd # 28 coordinates: [ 0.467402710000000, 0.003334490000000, 0.753962190000000 ] mass: 112.411000 - symbol: Cd # 29 coordinates: [ 0.967402710000000, 0.003334490000000, 0.746037810000000 ] mass: 112.411000 - symbol: Cd # 30 coordinates: [ 0.746037810000000, 0.967402710000000, 0.003334490000000 ] mass: 112.411000 - symbol: Cd # 31 coordinates: [ 0.003334490000000, 0.746037810000000, 0.967402710000000 ] mass: 112.411000 - symbol: Cd # 32 coordinates: [ 0.496665510000000, 0.253962190000000, 0.467402710000000 ] mass: 112.411000 - symbol: Cd # 33 coordinates: [ 0.246037810000000, 0.532597290000000, 0.996665510000000 ] mass: 112.411000 - symbol: Cd # 34 coordinates: [ 0.996665510000000, 0.246037810000000, 0.532597290000000 ] mass: 112.411000 - symbol: Cd # 35 coordinates: [ 0.753962190000000, 0.032597290000000, 0.503334490000000 ] mass: 112.411000 - symbol: Cd # 36 coordinates: [ 0.253962190000000, 0.467402710000000, 0.496665510000000 ] mass: 112.411000 - symbol: Cd # 37 coordinates: [ 0.503334490000000, 0.753962190000000, 0.032597290000000 ] mass: 112.411000 - symbol: Cd # 38 coordinates: [ 0.467402710000000, 0.496665510000000, 0.253962190000000 ] mass: 112.411000 - symbol: Cd # 39 coordinates: [ 0.032597290000000, 0.503334490000000, 0.753962190000000 ] mass: 112.411000 - symbol: Cd # 40 coordinates: [ 0.532597290000000, 0.996665510000000, 0.246037810000000 ] mass: 112.411000 - symbol: Cd # 41 coordinates: [ 0.219839690000000, 0.219839690000000, 0.219839690000000 ] mass: 112.411000 - symbol: Cd # 42 coordinates: [ 0.280160310000000, 0.780160310000000, 0.719839690000000 ] mass: 112.411000 - symbol: Cd # 43 coordinates: [ 0.719839690000000, 0.280160310000000, 0.780160310000000 ] mass: 112.411000 - symbol: Cd # 44 coordinates: [ 0.780160310000000, 0.719839690000000, 0.280160310000000 ] mass: 112.411000 - symbol: Cd # 45 coordinates: [ 0.780160310000000, 0.780160310000000, 0.780160310000000 ] mass: 112.411000 - symbol: Cd # 46 coordinates: [ 0.719839690000000, 0.219839690000000, 0.280160310000000 ] mass: 112.411000 - symbol: Cd # 47 coordinates: [ 0.280160310000000, 0.719839690000000, 0.219839690000000 ] mass: 112.411000 - symbol: Cd # 48 coordinates: [ 0.219839690000000, 0.280160310000000, 0.719839690000000 ] mass: 112.411000 - symbol: I # 49 coordinates: [ 0.189453430000000, 0.440208400000000, 0.259320910000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.259320910000000, 0.189453430000000, 0.440208400000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.440208400000000, 0.259320910000000, 0.189453430000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.059791600000000, 0.740679090000000, 0.689453430000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.759320910000000, 0.310546570000000, 0.559791600000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.559791600000000, 0.759320910000000, 0.310546570000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.240679090000000, 0.810546570000000, 0.940208400000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.740679090000000, 0.689453430000000, 0.059791600000000 ] mass: 126.904470 - symbol: I # 57 coordinates: [ 0.940208400000000, 0.240679090000000, 0.810546570000000 ] mass: 126.904470 - symbol: I # 58 coordinates: [ 0.689453430000000, 0.059791600000000, 0.740679090000000 ] mass: 126.904470 - symbol: I # 59 coordinates: [ 0.810546570000000, 0.940208400000000, 0.240679090000000 ] mass: 126.904470 - symbol: I # 60 coordinates: [ 0.310546570000000, 0.559791600000000, 0.759320910000000 ] mass: 126.904470 - symbol: I # 61 coordinates: [ 0.810546570000000, 0.559791600000000, 0.740679090000000 ] mass: 126.904470 - symbol: I # 62 coordinates: [ 0.740679090000000, 0.810546570000000, 0.559791600000000 ] mass: 126.904470 - symbol: I # 63 coordinates: [ 0.559791600000000, 0.740679090000000, 0.810546570000000 ] mass: 126.904470 - symbol: I # 64 coordinates: [ 0.940208400000000, 0.259320910000000, 0.310546570000000 ] mass: 126.904470 - symbol: I # 65 coordinates: [ 0.240679090000000, 0.689453430000000, 0.440208400000000 ] mass: 126.904470 - symbol: I # 66 coordinates: [ 0.440208400000000, 0.240679090000000, 0.689453430000000 ] mass: 126.904470 - symbol: I # 67 coordinates: [ 0.759320910000000, 0.189453430000000, 0.059791600000000 ] mass: 126.904470 - symbol: I # 68 coordinates: [ 0.259320910000000, 0.310546570000000, 0.940208400000000 ] mass: 126.904470 - symbol: I # 69 coordinates: [ 0.059791600000000, 0.759320910000000, 0.189453430000000 ] mass: 126.904470 - symbol: I # 70 coordinates: [ 0.310546570000000, 0.940208400000000, 0.259320910000000 ] mass: 126.904470 - symbol: I # 71 coordinates: [ 0.189453430000000, 0.059791600000000, 0.759320910000000 ] mass: 126.904470 - symbol: I # 72 coordinates: [ 0.689453430000000, 0.440208400000000, 0.240679090000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.077359249855833, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.077359249855833, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.077359249855833 ] # c*unit_cell: lattice: - [ 12.926702390000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.926702390000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.926702390000001 ] # c points: - symbol: As # 1 coordinates: [ 0.105183950000000, 0.105183950000000, 0.105183950000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.394816050000000, 0.894816050000000, 0.605183950000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.605183950000000, 0.394816050000000, 0.894816050000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.894816050000000, 0.605183950000000, 0.394816050000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.894816050000000, 0.894816050000000, 0.894816050000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.605183950000000, 0.105183950000000, 0.394816050000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.394816050000000, 0.605183950000000, 0.105183950000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.105183950000000, 0.394816050000000, 0.605183950000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.446105530000000, 0.446105530000000, 0.446105530000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.053894470000000, 0.553894470000000, 0.946105530000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.946105530000000, 0.053894470000000, 0.553894470000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.553894470000000, 0.946105530000000, 0.053894470000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.553894470000000, 0.553894470000000, 0.553894470000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.946105530000000, 0.446105530000000, 0.053894470000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.053894470000000, 0.946105530000000, 0.446105530000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.446105530000000, 0.053894470000000, 0.946105530000000 ] mass: 74.921600 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.032597290000000, 0.996665510000000, 0.253962190000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.253962190000000, 0.032597290000000, 0.996665510000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.996665510000000, 0.253962190000000, 0.032597290000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.503334490000000, 0.746037810000000, 0.532597290000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.753962190000000, 0.467402710000000, 0.003334490000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.003334490000000, 0.753962190000000, 0.467402710000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.246037810000000, 0.967402710000000, 0.496665510000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.746037810000000, 0.532597290000000, 0.503334490000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.496665510000000, 0.246037810000000, 0.967402710000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.532597290000000, 0.503334490000000, 0.746037810000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.967402710000000, 0.496665510000000, 0.246037810000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.467402710000000, 0.003334490000000, 0.753962190000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.967402710000000, 0.003334490000000, 0.746037810000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.746037810000000, 0.967402710000000, 0.003334490000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.003334490000000, 0.746037810000000, 0.967402710000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.496665510000000, 0.253962190000000, 0.467402710000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 33 coordinates: [ 0.246037810000000, 0.532597290000000, 0.996665510000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.996665510000000, 0.246037810000000, 0.532597290000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.753962190000000, 0.032597290000000, 0.503334490000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.253962190000000, 0.467402710000000, 0.496665510000000 ] mass: 112.411000 reduced_to: 36 - symbol: Cd # 37 coordinates: [ 0.503334490000000, 0.753962190000000, 0.032597290000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.467402710000000, 0.496665510000000, 0.253962190000000 ] mass: 112.411000 reduced_to: 38 - symbol: Cd # 39 coordinates: [ 0.032597290000000, 0.503334490000000, 0.753962190000000 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.532597290000000, 0.996665510000000, 0.246037810000000 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.219839690000000, 0.219839690000000, 0.219839690000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.280160310000000, 0.780160310000000, 0.719839690000000 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.719839690000000, 0.280160310000000, 0.780160310000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.780160310000000, 0.719839690000000, 0.280160310000000 ] mass: 112.411000 reduced_to: 44 - symbol: Cd # 45 coordinates: [ 0.780160310000000, 0.780160310000000, 0.780160310000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.719839690000000, 0.219839690000000, 0.280160310000000 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 47 coordinates: [ 0.280160310000000, 0.719839690000000, 0.219839690000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 48 coordinates: [ 0.219839690000000, 0.280160310000000, 0.719839690000000 ] mass: 112.411000 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.189453430000000, 0.440208400000000, 0.259320910000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.259320910000000, 0.189453430000000, 0.440208400000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.440208400000000, 0.259320910000000, 0.189453430000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.059791600000000, 0.740679090000000, 0.689453430000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.759320910000000, 0.310546570000000, 0.559791600000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.559791600000000, 0.759320910000000, 0.310546570000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.240679090000000, 0.810546570000000, 0.940208400000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.740679090000000, 0.689453430000000, 0.059791600000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.940208400000000, 0.240679090000000, 0.810546570000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.689453430000000, 0.059791600000000, 0.740679090000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.810546570000000, 0.940208400000000, 0.240679090000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.310546570000000, 0.559791600000000, 0.759320910000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.810546570000000, 0.559791600000000, 0.740679090000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.740679090000000, 0.810546570000000, 0.559791600000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.559791600000000, 0.740679090000000, 0.810546570000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.940208400000000, 0.259320910000000, 0.310546570000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.240679090000000, 0.689453430000000, 0.440208400000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.440208400000000, 0.240679090000000, 0.689453430000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.759320910000000, 0.189453430000000, 0.059791600000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.259320910000000, 0.310546570000000, 0.940208400000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.059791600000000, 0.759320910000000, 0.189453430000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.310546570000000, 0.940208400000000, 0.259320910000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.189453430000000, 0.059791600000000, 0.759320910000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.689453430000000, 0.440208400000000, 0.240679090000000 ] mass: 126.904470 reduced_to: 72supercell: lattice: - [ 12.926702390000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.926702390000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.926702390000001 ] # c points: - symbol: As # 1 coordinates: [ 0.105183950000000, 0.105183950000000, 0.105183950000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.394816050000000, 0.894816050000000, 0.605183950000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.605183950000000, 0.394816050000000, 0.894816050000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.894816050000000, 0.605183950000000, 0.394816050000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.894816050000000, 0.894816050000000, 0.894816050000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.605183950000000, 0.105183950000000, 0.394816050000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.394816050000000, 0.605183950000000, 0.105183950000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.105183950000000, 0.394816050000000, 0.605183950000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.446105530000000, 0.446105530000000, 0.446105530000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.053894470000000, 0.553894470000000, 0.946105530000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.946105530000000, 0.053894470000000, 0.553894470000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.553894470000000, 0.946105530000000, 0.053894470000000 ] mass: 74.921600 reduced_to: 12 - symbol: As # 13 coordinates: [ 0.553894470000000, 0.553894470000000, 0.553894470000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.946105530000000, 0.446105530000000, 0.053894470000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.053894470000000, 0.946105530000000, 0.446105530000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.446105530000000, 0.053894470000000, 0.946105530000000 ] mass: 74.921600 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.032597290000000, 0.996665510000000, 0.253962190000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.253962190000000, 0.032597290000000, 0.996665510000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.996665510000000, 0.253962190000000, 0.032597290000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.503334490000000, 0.746037810000000, 0.532597290000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.753962190000000, 0.467402710000000, 0.003334490000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.003334490000000, 0.753962190000000, 0.467402710000000 ] mass: 112.411000 reduced_to: 22 - symbol: Cd # 23 coordinates: [ 0.246037810000000, 0.967402710000000, 0.496665510000000 ] mass: 112.411000 reduced_to: 23 - symbol: Cd # 24 coordinates: [ 0.746037810000000, 0.532597290000000, 0.503334490000000 ] mass: 112.411000 reduced_to: 24 - symbol: Cd # 25 coordinates: [ 0.496665510000000, 0.246037810000000, 0.967402710000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.532597290000000, 0.503334490000000, 0.746037810000000 ] mass: 112.411000 reduced_to: 26 - symbol: Cd # 27 coordinates: [ 0.967402710000000, 0.496665510000000, 0.246037810000000 ] mass: 112.411000 reduced_to: 27 - symbol: Cd # 28 coordinates: [ 0.467402710000000, 0.003334490000000, 0.753962190000000 ] mass: 112.411000 reduced_to: 28 - symbol: Cd # 29 coordinates: [ 0.967402710000000, 0.003334490000000, 0.746037810000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.746037810000000, 0.967402710000000, 0.003334490000000 ] mass: 112.411000 reduced_to: 30 - symbol: Cd # 31 coordinates: [ 0.003334490000000, 0.746037810000000, 0.967402710000000 ] mass: 112.411000 reduced_to: 31 - symbol: Cd # 32 coordinates: [ 0.496665510000000, 0.253962190000000, 0.467402710000000 ] mass: 112.411000 reduced_to: 32 - symbol: Cd # 33 coordinates: [ 0.246037810000000, 0.532597290000000, 0.996665510000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.996665510000000, 0.246037810000000, 0.532597290000000 ] mass: 112.411000 reduced_to: 34 - symbol: Cd # 35 coordinates: [ 0.753962190000000, 0.032597290000000, 0.503334490000000 ] mass: 112.411000 reduced_to: 35 - symbol: Cd # 36 coordinates: [ 0.253962190000000, 0.467402710000000, 0.496665510000000 ] mass: 112.411000 reduced_to: 36 - symbol: Cd # 37 coordinates: [ 0.503334490000000, 0.753962190000000, 0.032597290000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.467402710000000, 0.496665510000000, 0.253962190000000 ] mass: 112.411000 reduced_to: 38 - symbol: Cd # 39 coordinates: [ 0.032597290000000, 0.503334490000000, 0.753962190000000 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.532597290000000, 0.996665510000000, 0.246037810000000 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.219839690000000, 0.219839690000000, 0.219839690000000 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.280160310000000, 0.780160310000000, 0.719839690000000 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.719839690000000, 0.280160310000000, 0.780160310000000 ] mass: 112.411000 reduced_to: 43 - symbol: Cd # 44 coordinates: [ 0.780160310000000, 0.719839690000000, 0.280160310000000 ] mass: 112.411000 reduced_to: 44 - symbol: Cd # 45 coordinates: [ 0.780160310000000, 0.780160310000000, 0.780160310000000 ] mass: 112.411000 reduced_to: 45 - symbol: Cd # 46 coordinates: [ 0.719839690000000, 0.219839690000000, 0.280160310000000 ] mass: 112.411000 reduced_to: 46 - symbol: Cd # 47 coordinates: [ 0.280160310000000, 0.719839690000000, 0.219839690000000 ] mass: 112.411000 reduced_to: 47 - symbol: Cd # 48 coordinates: [ 0.219839690000000, 0.280160310000000, 0.719839690000000 ] mass: 112.411000 reduced_to: 48 - symbol: I # 49 coordinates: [ 0.189453430000000, 0.440208400000000, 0.259320910000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.259320910000000, 0.189453430000000, 0.440208400000000 ] mass: 126.904470 reduced_to: 50 - symbol: I # 51 coordinates: [ 0.440208400000000, 0.259320910000000, 0.189453430000000 ] mass: 126.904470 reduced_to: 51 - symbol: I # 52 coordinates: [ 0.059791600000000, 0.740679090000000, 0.689453430000000 ] mass: 126.904470 reduced_to: 52 - symbol: I # 53 coordinates: [ 0.759320910000000, 0.310546570000000, 0.559791600000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.559791600000000, 0.759320910000000, 0.310546570000000 ] mass: 126.904470 reduced_to: 54 - symbol: I # 55 coordinates: [ 0.240679090000000, 0.810546570000000, 0.940208400000000 ] mass: 126.904470 reduced_to: 55 - symbol: I # 56 coordinates: [ 0.740679090000000, 0.689453430000000, 0.059791600000000 ] mass: 126.904470 reduced_to: 56 - symbol: I # 57 coordinates: [ 0.940208400000000, 0.240679090000000, 0.810546570000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.689453430000000, 0.059791600000000, 0.740679090000000 ] mass: 126.904470 reduced_to: 58 - symbol: I # 59 coordinates: [ 0.810546570000000, 0.940208400000000, 0.240679090000000 ] mass: 126.904470 reduced_to: 59 - symbol: I # 60 coordinates: [ 0.310546570000000, 0.559791600000000, 0.759320910000000 ] mass: 126.904470 reduced_to: 60 - symbol: I # 61 coordinates: [ 0.810546570000000, 0.559791600000000, 0.740679090000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.740679090000000, 0.810546570000000, 0.559791600000000 ] mass: 126.904470 reduced_to: 62 - symbol: I # 63 coordinates: [ 0.559791600000000, 0.740679090000000, 0.810546570000000 ] mass: 126.904470 reduced_to: 63 - symbol: I # 64 coordinates: [ 0.940208400000000, 0.259320910000000, 0.310546570000000 ] mass: 126.904470 reduced_to: 64 - symbol: I # 65 coordinates: [ 0.240679090000000, 0.689453430000000, 0.440208400000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.440208400000000, 0.240679090000000, 0.689453430000000 ] mass: 126.904470 reduced_to: 66 - symbol: I # 67 coordinates: [ 0.759320910000000, 0.189453430000000, 0.059791600000000 ] mass: 126.904470 reduced_to: 67 - symbol: I # 68 coordinates: [ 0.259320910000000, 0.310546570000000, 0.940208400000000 ] mass: 126.904470 reduced_to: 68 - symbol: I # 69 coordinates: [ 0.059791600000000, 0.759320910000000, 0.189453430000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.310546570000000, 0.940208400000000, 0.259320910000000 ] mass: 126.904470 reduced_to: 70 - symbol: I # 71 coordinates: [ 0.189453430000000, 0.059791600000000, 0.759320910000000 ] mass: 126.904470 reduced_to: 71 - symbol: I # 72 coordinates: [ 0.689453430000000, 0.440208400000000, 0.240679090000000 ] mass: 126.904470 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0962550400000000, 0.0136275900000000, 0.0140410300000000 ] - [ 0.0000296100000000, 0.0000699700000000, 0.0000092900000000 ] - [ 0.0000751200000000, -0.0000081000000000, 0.0000407500000000 ] - [ 0.0000752300000000, -0.0000394600000000, 0.0000677500000000 ] - [ 0.0000493400000000, -0.0000888100000000, -0.0000906900000000 ] - [ 0.0002663600000000, -0.0000485800000000, 0.0000213000000000 ] - [ -0.0000426200000000, -0.0000252100000000, -0.0000090000000000 ] - [ -0.0000676100000000, 0.0000084100000000, -0.0000501300000000 ] - [ 0.0002317500000000, 0.0001665200000000, 0.0001290700000000 ] - [ -0.0000650000000000, -0.0004371900000000, 0.0001845100000000 ] - [ 0.0002254000000000, -0.0003733800000000, -0.0000717500000000 ] - [ 0.0002721100000000, 0.0001893800000000, -0.0003231200000000 ] - [ -0.0001957000000000, -0.0001681200000000, -0.0001429700000000 ] - [ -0.0001704400000000, 0.0007586700000000, 0.0006100000000000 ] - [ -0.0005483900000000, 0.0006327200000000, 0.0011197900000000 ] - [ 0.0004980000000000, -0.0009338500000000, -0.0015112700000000 ] - [ 0.0090270200000000, 0.0092188200000000, -0.0165342900000000 ] - [ 0.0365853900000000, -0.0162246400000000, -0.0245064000000000 ] - [ 0.0183259600000000, -0.0240913100000000, 0.0094588000000000 ] - [ 0.0001801900000000, -0.0006829300000000, 0.0002108400000000 ] - [ 0.0005771400000000, -0.0001714100000000, 0.0001931500000000 ] - [ 0.0003414700000000, 0.0007071900000000, -0.0001775500000000 ] - [ -0.0005258100000000, -0.0003382700000000, -0.0006384600000000 ] - [ -0.0008121800000000, 0.0002285500000000, 0.0002840000000000 ] - [ -0.0008238800000000, -0.0009518500000000, -0.0000491100000000 ] - [ 0.0001961300000000, 0.0002911900000000, -0.0007166600000000 ] - [ -0.0002099800000000, 0.0001945700000000, -0.0008591200000000 ] - [ -0.0000084400000000, 0.0003794000000000, 0.0013554600000000 ] - [ -0.0003367100000000, 0.0002860900000000, -0.0008438300000000 ] - [ -0.0012298800000000, -0.0005985400000000, -0.0000241200000000 ] - [ 0.0001900500000000, -0.0007304800000000, -0.0000984300000000 ] - [ -0.0003591100000000, 0.0007630200000000, -0.0002205400000000 ] - [ -0.0005263800000000, -0.0001762500000000, -0.0004074100000000 ] - [ 0.0000049900000000, -0.0008896800000000, 0.0007705400000000 ] - [ 0.0006521400000000, 0.0002521700000000, 0.0005042700000000 ] - [ 0.0007694500000000, -0.0001129500000000, -0.0001985300000000 ] - [ 0.0002800200000000, 0.0008489300000000, 0.0002589500000000 ] - [ -0.0002578700000000, -0.0006776000000000, 0.0005884300000000 ] - [ 0.0001828400000000, 0.0002797200000000, 0.0006723200000000 ] - [ -0.0004861400000000, -0.0002941700000000, -0.0008010100000000 ] - [ 0.0199404300000000, 0.0190210200000000, 0.0188938500000000 ] - [ 0.0007808500000000, 0.0006394000000000, -0.0008110400000000 ] - [ -0.0007457800000000, 0.0005434300000000, 0.0007472200000000 ] - [ 0.0005023400000000, -0.0011889200000000, 0.0006862100000000 ] - [ 0.0006064600000000, 0.0006830800000000, 0.0006834900000000 ] - [ -0.0014858600000000, -0.0006430700000000, 0.0006985300000000 ] - [ 0.0009356400000000, -0.0001634200000000, -0.0005603100000000 ] - [ -0.0004990100000000, 0.0008818700000000, -0.0003325300000000 ] - [ 0.0004993700000000, -0.0013567400000000, -0.0001837900000000 ] - [ -0.0002288100000000, 0.0007799000000000, -0.0003505000000000 ] - [ 0.0019567100000000, 0.0009450900000000, 0.0006744100000000 ] - [ 0.0002769200000000, 0.0001525600000000, 0.0004248600000000 ] - [ -0.0000142200000000, -0.0003411800000000, 0.0000441700000000 ] - [ 0.0007320800000000, -0.0001982700000000, -0.0004341600000000 ] - [ 0.0003125700000000, 0.0002792500000000, -0.0002352800000000 ] - [ 0.0002581800000000, 0.0003309600000000, 0.0003210100000000 ] - [ -0.0001963000000000, -0.0001148100000000, -0.0000489100000000 ] - [ 0.0008191800000000, 0.0003867300000000, -0.0000334700000000 ] - [ 0.0016708800000000, 0.0010552500000000, -0.0003402200000000 ] - [ -0.0004212300000000, 0.0004259100000000, -0.0002109300000000 ] - [ -0.0003493400000000, 0.0003209600000000, 0.0001791900000000 ] - [ 0.0002313300000000, -0.0003919200000000, 0.0002817000000000 ] - [ 0.0003906200000000, 0.0001153700000000, -0.0003929200000000 ] - [ 0.0019053000000000, -0.0020790100000000, -0.0029907100000000 ] - [ 0.0000860200000000, 0.0002213300000000, -0.0002579900000000 ] - [ -0.0002796700000000, 0.0002852100000000, 0.0002274300000000 ] - [ 0.0020062000000000, 0.0003384800000000, 0.0003240600000000 ] - [ 0.0009439600000000, 0.0012045400000000, -0.0016307300000000 ] - [ 0.0001568200000000, -0.0004302000000000, 0.0002659900000000 ] - [ 0.0019243600000000, -0.0023384800000000, 0.0016539000000000 ] - [ 0.0004419600000000, 0.0001027300000000, 0.0002152600000000 ] - [ 0.0007275600000000, -0.0003071200000000, 0.0002463500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0949678000000000, -0.0140210900000000, -0.0136041200000000 ] - [ 0.0000070800000000, -0.0000363100000000, -0.0000415400000000 ] - [ -0.0001060900000000, 0.0000420800000000, -0.0000089100000000 ] - [ -0.0000374600000000, 0.0000078900000000, -0.0000373500000000 ] - [ -0.0000102400000000, 0.0001239900000000, 0.0001219800000000 ] - [ -0.0002946600000000, 0.0000175100000000, 0.0000083700000000 ] - [ 0.0000786100000000, -0.0000101700000000, -0.0000234200000000 ] - [ 0.0000376100000000, 0.0000227900000000, 0.0000181100000000 ] - [ 0.0001079600000000, 0.0001704400000000, 0.0002077000000000 ] - [ -0.0002559600000000, 0.0001153400000000, 0.0001400700000000 ] - [ 0.0001128000000000, 0.0000384000000000, -0.0002680800000000 ] - [ -0.0005969500000000, 0.0001376500000000, -0.0000062500000000 ] - [ -0.0001440500000000, -0.0001736200000000, -0.0001991200000000 ] - [ 0.0005081200000000, -0.0004188100000000, -0.0009384900000000 ] - [ 0.0002287600000000, -0.0002954600000000, -0.0007776800000000 ] - [ -0.0001256900000000, 0.0005955900000000, 0.0018225100000000 ] - [ -0.0085530900000000, -0.0098401400000000, 0.0181212600000000 ] - [ -0.0343560800000000, 0.0160532900000000, 0.0231448500000000 ] - [ -0.0189948500000000, 0.0260590900000000, -0.0093033400000000 ] - [ 0.0003653400000000, -0.0007601500000000, 0.0001680600000000 ] - [ 0.0008655200000000, -0.0002107800000000, 0.0003498500000000 ] - [ 0.0002031100000000, 0.0007325200000000, -0.0002050500000000 ] - [ -0.0009111600000000, -0.0000472700000000, 0.0000947100000000 ] - [ -0.0006257900000000, 0.0001511200000000, 0.0002578000000000 ] - [ 0.0002852000000000, -0.0004893600000000, -0.0003282600000000 ] - [ 0.0001884000000000, 0.0002509600000000, -0.0007255000000000 ] - [ -0.0001730800000000, -0.0007405800000000, -0.0005823900000000 ] - [ -0.0003681300000000, 0.0001631700000000, 0.0000864600000000 ] - [ -0.0000421900000000, 0.0002564200000000, -0.0005969600000000 ] - [ -0.0002100000000000, 0.0002171700000000, 0.0005696700000000 ] - [ 0.0003546900000000, -0.0007109100000000, -0.0002855300000000 ] - [ -0.0001776800000000, 0.0006827500000000, -0.0001626500000000 ] - [ -0.0009103900000000, 0.0005525500000000, -0.0001395000000000 ] - [ -0.0005488100000000, -0.0005527900000000, -0.0003932000000000 ] - [ 0.0007931900000000, 0.0001293000000000, 0.0000387500000000 ] - [ 0.0006785900000000, -0.0002692100000000, -0.0003412400000000 ] - [ 0.0002677900000000, 0.0005966100000000, 0.0001232300000000 ] - [ -0.0001195200000000, 0.0001301600000000, 0.0008547800000000 ] - [ 0.0002005700000000, 0.0002631500000000, 0.0007696900000000 ] - [ 0.0008705700000000, -0.0002503300000000, -0.0006424000000000 ] - [ -0.0210649000000000, -0.0199082100000000, -0.0197946700000000 ] - [ 0.0005648100000000, 0.0007000100000000, -0.0005334000000000 ] - [ -0.0005951200000000, 0.0007976500000000, 0.0005921900000000 ] - [ 0.0008396200000000, -0.0001496000000000, 0.0006548300000000 ] - [ 0.0007374200000000, 0.0006585700000000, 0.0006571400000000 ] - [ 0.0001469600000000, -0.0006983000000000, 0.0006409200000000 ] - [ 0.0004128300000000, -0.0011749000000000, -0.0007798500000000 ] - [ -0.0008371200000000, 0.0004627800000000, -0.0010050300000000 ] - [ 0.0002563400000000, 0.0007633100000000, -0.0001788700000000 ] - [ -0.0001340000000000, -0.0000241800000000, -0.0002273700000000 ] - [ -0.0024898700000000, -0.0012897600000000, 0.0000797600000000 ] - [ 0.0003020100000000, 0.0002073500000000, 0.0003280600000000 ] - [ -0.0003426800000000, -0.0004133800000000, 0.0005334400000000 ] - [ -0.0001528000000000, -0.0001623400000000, -0.0003200300000000 ] - [ 0.0000506000000000, -0.0010209400000000, -0.0003382200000000 ] - [ 0.0001039300000000, 0.0004230000000000, 0.0002542000000000 ] - [ -0.0003717600000000, 0.0004726700000000, -0.0007085900000000 ] - [ -0.0000591000000000, 0.0001893100000000, 0.0003907700000000 ] - [ -0.0024457800000000, -0.0016444300000000, 0.0007010800000000 ] - [ -0.0003301800000000, 0.0001529200000000, -0.0001494100000000 ] - [ -0.0004015800000000, 0.0002537500000000, 0.0001781000000000 ] - [ 0.0001302900000000, -0.0003637800000000, 0.0002925000000000 ] - [ 0.0001870300000000, 0.0002424900000000, -0.0003622400000000 ] - [ -0.0024929300000000, 0.0017417000000000, 0.0022698200000000 ] - [ 0.0002740500000000, 0.0005315700000000, -0.0003185900000000 ] - [ -0.0002939500000000, 0.0000732900000000, 0.0005243100000000 ] - [ -0.0023948300000000, 0.0004138900000000, 0.0002517000000000 ] - [ -0.0012855800000000, -0.0019315400000000, 0.0010351700000000 ] - [ 0.0004230300000000, 0.0000797100000000, 0.0004881500000000 ] - [ -0.0026448000000000, 0.0017317600000000, -0.0019835500000000 ] - [ 0.0003172000000000, 0.0004701200000000, -0.0005709800000000 ] - [ 0.0000310800000000, -0.0002674700000000, 0.0001117900000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000437300000000, -0.0000547600000000, -0.0000160300000000 ] - [ 0.0001005600000000, -0.0001472500000000, 0.0001913900000000 ] - [ 0.0000368600000000, -0.0000132800000000, -0.0000138600000000 ] - [ 0.0004453200000000, -0.0001137300000000, -0.0002716400000000 ] - [ -0.0000095200000000, 0.0000479900000000, 0.0000211100000000 ] - [ -0.0003513400000000, -0.0016802200000000, -0.0004576000000000 ] - [ -0.0003810600000000, -0.0007806600000000, 0.0007522600000000 ] - [ 0.0002760000000000, -0.0009331100000000, 0.0005890500000000 ] - [ -0.1013463300000000, -0.0051150300000000, -0.0054058100000000 ] - [ 0.0002169200000000, -0.0002251300000000, 0.0001907800000000 ] - [ 0.0002152600000000, -0.0001889000000000, -0.0000824200000000 ] - [ -0.0002216100000000, 0.0000839900000000, -0.0002250600000000 ] - [ 0.0322009900000000, 0.0216934000000000, 0.0217060500000000 ] - [ 0.0002080500000000, 0.0002224800000000, -0.0002665600000000 ] - [ -0.0000333000000000, 0.0002609200000000, 0.0001883700000000 ] - [ 0.0000546900000000, -0.0001898700000000, 0.0002226500000000 ] - [ 0.0000761600000000, -0.0003152300000000, 0.0006568600000000 ] - [ 0.0006610400000000, 0.0002100800000000, -0.0002335700000000 ] - [ -0.0003400100000000, 0.0008426200000000, 0.0002094200000000 ] - [ 0.0000559200000000, 0.0004982000000000, -0.0011201700000000 ] - [ 0.0008452300000000, -0.0002092000000000, 0.0008773800000000 ] - [ -0.0000299700000000, 0.0005270400000000, -0.0002992000000000 ] - [ -0.0007793600000000, -0.0003724400000000, -0.0003632600000000 ] - [ -0.0002574300000000, 0.0020336900000000, 0.0020546100000000 ] - [ -0.0001651200000000, -0.0006302300000000, -0.0004977000000000 ] - [ 0.0000303300000000, -0.0003325900000000, 0.0003627400000000 ] - [ -0.0007572500000000, -0.0000472300000000, -0.0006051900000000 ] - [ -0.0000222800000000, 0.0003102400000000, 0.0007289800000000 ] - [ -0.0002791100000000, 0.0002525300000000, -0.0007427000000000 ] - [ -0.0005931400000000, -0.0001007900000000, 0.0003201800000000 ] - [ 0.0002012700000000, -0.0007774600000000, -0.0001888700000000 ] - [ 0.0061892200000000, -0.0123296000000000, 0.0022176900000000 ] - [ -0.0009818500000000, 0.0001575100000000, -0.0001213500000000 ] - [ -0.0006600400000000, -0.0007703700000000, 0.0000323800000000 ] - [ 0.0004247800000000, 0.0000907800000000, 0.0000018700000000 ] - [ 0.0512503700000000, -0.0049117300000000, -0.0164740400000000 ] - [ 0.0004875500000000, 0.0007926400000000, 0.0004596000000000 ] - [ 0.0012459000000000, 0.0026983000000000, -0.0048388800000000 ] - [ -0.0001164700000000, 0.0004758200000000, 0.0009663600000000 ] - [ 0.0006281100000000, -0.0002290100000000, -0.0002038500000000 ] - [ -0.0008234500000000, -0.0005798600000000, -0.0008834500000000 ] - [ 0.0004829900000000, 0.0006762600000000, -0.0006036300000000 ] - [ -0.0005750900000000, 0.0007396500000000, 0.0004395200000000 ] - [ 0.0008129300000000, -0.0008433500000000, 0.0007498500000000 ] - [ 0.0009492900000000, 0.0004480100000000, 0.0005474800000000 ] - [ -0.0009071800000000, -0.0001407500000000, 0.0008194500000000 ] - [ 0.0005209100000000, -0.0005368000000000, -0.0007346200000000 ] - [ -0.0007410000000000, 0.0007397500000000, -0.0006568300000000 ] - [ 0.0021159800000000, -0.0003107500000000, 0.0009410700000000 ] - [ 0.0019432500000000, 0.0020181900000000, -0.0000900200000000 ] - [ -0.0005363100000000, 0.0005989400000000, 0.0017025700000000 ] - [ 0.0003946200000000, 0.0002098500000000, 0.0003939500000000 ] - [ 0.0003140900000000, -0.0004349800000000, 0.0004760000000000 ] - [ 0.0001821100000000, -0.0002419100000000, -0.0000990600000000 ] - [ 0.0003034000000000, -0.0004155400000000, -0.0003035000000000 ] - [ 0.0000981800000000, 0.0004424500000000, 0.0002131900000000 ] - [ -0.0002594400000000, 0.0001683700000000, -0.0004256700000000 ] - [ 0.0003222900000000, 0.0002524600000000, 0.0002421100000000 ] - [ -0.0002054600000000, -0.0002875600000000, 0.0000698200000000 ] - [ 0.0000168100000000, 0.0002213600000000, -0.0006587800000000 ] - [ 0.0004083200000000, 0.0003014500000000, 0.0011570700000000 ] - [ -0.0001077000000000, -0.0001980200000000, 0.0003534400000000 ] - [ 0.0001717500000000, -0.0002998600000000, -0.0010223700000000 ] - [ 0.0000102200000000, -0.0002803600000000, -0.0002461400000000 ] - [ 0.0017595900000000, -0.0017644300000000, -0.0000605800000000 ] - [ -0.0004129200000000, 0.0004337300000000, -0.0002116000000000 ] - [ -0.0002110200000000, 0.0002356200000000, 0.0001134800000000 ] - [ -0.0001159600000000, -0.0003964800000000, -0.0002764100000000 ] - [ 0.0004448000000000, -0.0000839100000000, 0.0003232700000000 ] - [ -0.0004320000000000, -0.0003199200000000, -0.0001651600000000 ] - [ 0.0004806100000000, 0.0002357800000000, -0.0002077100000000 ] - [ 0.0050262800000000, -0.0013177900000000, -0.0022187700000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000839600000000, 0.0000178600000000, -0.0000182900000000 ] - [ -0.0000743600000000, 0.0001809000000000, -0.0002247700000000 ] - [ -0.0000772500000000, 0.0000446700000000, 0.0000483000000000 ] - [ -0.0004098100000000, 0.0000786900000000, 0.0002954900000000 ] - [ 0.0000396300000000, -0.0000122400000000, 0.0000104500000000 ] - [ 0.0003116500000000, 0.0016484900000000, 0.0004730400000000 ] - [ 0.0004009000000000, 0.0007493700000000, -0.0007823400000000 ] - [ -0.0003502800000000, 0.0009664600000000, -0.0006067000000000 ] - [ 0.1039284500000000, 0.0046434000000000, 0.0043476700000000 ] - [ -0.0005573700000000, -0.0001122000000000, 0.0001445700000000 ] - [ 0.0000984400000000, -0.0001324700000000, -0.0002412000000000 ] - [ -0.0001184000000000, 0.0002504000000000, -0.0001092900000000 ] - [ -0.0322543700000000, -0.0214196400000000, -0.0214075700000000 ] - [ 0.0001115700000000, 0.0001014400000000, -0.0000608600000000 ] - [ -0.0002971800000000, 0.0000579200000000, 0.0001353100000000 ] - [ 0.0002744000000000, -0.0001455800000000, 0.0001125200000000 ] - [ 0.0003007300000000, -0.0002276100000000, 0.0007835500000000 ] - [ 0.0007735400000000, 0.0001706900000000, -0.0003093300000000 ] - [ -0.0002088900000000, 0.0006025100000000, 0.0001716800000000 ] - [ 0.0004873600000000, -0.0019412600000000, 0.0015008100000000 ] - [ 0.0005965300000000, -0.0001759800000000, -0.0003342400000000 ] - [ 0.0005676700000000, 0.0009155100000000, -0.0000859400000000 ] - [ -0.0006679300000000, -0.0000059300000000, -0.0001818800000000 ] - [ -0.0011571200000000, -0.0016290900000000, -0.0014890400000000 ] - [ -0.0003781100000000, -0.0008107000000000, 0.0001087100000000 ] - [ 0.0003550300000000, 0.0008792600000000, -0.0018051700000000 ] - [ 0.0003698300000000, -0.0004954200000000, -0.0008421900000000 ] - [ -0.0003656200000000, 0.0002326000000000, 0.0007112100000000 ] - [ -0.0001084100000000, 0.0002894800000000, -0.0007004300000000 ] - [ -0.0008515500000000, -0.0002816600000000, 0.0002193300000000 ] - [ 0.0003350500000000, -0.0006686900000000, -0.0001947300000000 ] - [ -0.0068990200000000, 0.0138017000000000, -0.0025482500000000 ] - [ -0.0004729100000000, 0.0002214200000000, -0.0004230900000000 ] - [ 0.0001090900000000, -0.0006722200000000, 0.0003505000000000 ] - [ 0.0010178300000000, 0.0002873600000000, 0.0005477500000000 ] - [ -0.0517082300000000, 0.0047532800000000, 0.0165570300000000 ] - [ 0.0000536600000000, 0.0006500100000000, -0.0000802400000000 ] - [ -0.0017102500000000, -0.0032832700000000, 0.0064487600000000 ] - [ 0.0004870000000000, 0.0000614700000000, 0.0004750400000000 ] - [ -0.0002538000000000, -0.0003163100000000, -0.0012413900000000 ] - [ -0.0005267100000000, -0.0007641200000000, -0.0004535000000000 ] - [ 0.0008536800000000, 0.0006635800000000, -0.0007391400000000 ] - [ -0.0007701000000000, 0.0006026700000000, 0.0008985700000000 ] - [ 0.0005233300000000, -0.0005000100000000, 0.0005912200000000 ] - [ 0.0003867300000000, 0.0008893300000000, 0.0007911000000000 ] - [ -0.0004336600000000, -0.0012011000000000, 0.0005182500000000 ] - [ 0.0008127400000000, -0.0008046600000000, -0.0006057400000000 ] - [ -0.0006048300000000, 0.0006007900000000, -0.0006886200000000 ] - [ -0.0013987100000000, -0.0002690500000000, -0.0013352000000000 ] - [ -0.0023245800000000, -0.0012986400000000, -0.0004894800000000 ] - [ -0.0000389600000000, -0.0009388400000000, -0.0009251000000000 ] - [ 0.0001757600000000, 0.0001485500000000, 0.0003594400000000 ] - [ -0.0006690000000000, -0.0003233200000000, 0.0000995800000000 ] - [ 0.0003873400000000, -0.0001181900000000, -0.0006559000000000 ] - [ 0.0000519200000000, -0.0003421100000000, -0.0002728200000000 ] - [ 0.0002548600000000, 0.0003125200000000, 0.0003620500000000 ] - [ -0.0003218500000000, 0.0001871400000000, -0.0003281600000000 ] - [ 0.0004257800000000, 0.0003218400000000, 0.0001153900000000 ] - [ -0.0005569200000000, -0.0002870600000000, 0.0002893200000000 ] - [ -0.0007704500000000, 0.0003540400000000, 0.0002950500000000 ] - [ -0.0011641500000000, 0.0002744800000000, -0.0007897600000000 ] - [ 0.0004611000000000, -0.0005525000000000, 0.0002181600000000 ] - [ 0.0003965300000000, 0.0006603900000000, 0.0002699000000000 ] - [ -0.0005930500000000, -0.0000792500000000, -0.0005115200000000 ] - [ -0.0014234600000000, 0.0025635900000000, -0.0005206600000000 ] - [ -0.0001633400000000, -0.0000745200000000, 0.0009555800000000 ] - [ -0.0001531600000000, 0.0005186900000000, 0.0004629400000000 ] - [ -0.0002475000000000, -0.0003607400000000, -0.0003006900000000 ] - [ 0.0001269500000000, -0.0002748500000000, 0.0004307500000000 ] - [ -0.0003275500000000, -0.0002576600000000, -0.0001953800000000 ] - [ 0.0002692200000000, 0.0003398300000000, -0.0001510900000000 ] - [ -0.0042515000000000, 0.0007345500000000, 0.0025507200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0087420200000000, 0.0094054300000000, -0.0162190100000000 ] - [ 0.0001985400000000, 0.0000285600000000, -0.0000341100000000 ] - [ -0.0000121900000000, -0.0000043400000000, -0.0000251900000000 ] - [ -0.0000046800000000, -0.0001543600000000, -0.0001303300000000 ] - [ -0.0001333500000000, 0.0001095500000000, -0.0003931100000000 ] - [ -0.0006951000000000, 0.0005651300000000, 0.0003800200000000 ] - [ -0.0000522600000000, 0.0000137300000000, -0.0000924600000000 ] - [ -0.0000247000000000, -0.0000528100000000, 0.0000460800000000 ] - [ 0.0000615400000000, 0.0001929400000000, 0.0001940600000000 ] - [ 0.0000088400000000, -0.0002687500000000, 0.0001773400000000 ] - [ 0.0000081400000000, 0.0011448700000000, -0.0019956100000000 ] - [ -0.0007329100000000, 0.0004708200000000, -0.0003502900000000 ] - [ -0.0002559600000000, -0.0001685600000000, -0.0000810500000000 ] - [ 0.0006112800000000, 0.0000124600000000, -0.0001387200000000 ] - [ 0.0013036400000000, -0.0021941700000000, 0.0049064000000000 ] - [ -0.0001387400000000, -0.0004309800000000, 0.0000615000000000 ] - [ -0.0260780300000000, -0.0124369600000000, 0.0118432200000000 ] - [ 0.0017595400000000, 0.0005842800000000, -0.0009791200000000 ] - [ -0.0024010500000000, 0.0014569200000000, 0.0005725300000000 ] - [ 0.0004664300000000, -0.0007226500000000, -0.0002137100000000 ] - [ 0.0003374800000000, 0.0002146800000000, 0.0003570000000000 ] - [ -0.0000138500000000, 0.0000758900000000, -0.0006410900000000 ] - [ -0.0007185400000000, -0.0006444700000000, 0.0016844900000000 ] - [ -0.0005756400000000, 0.0002368800000000, 0.0001786900000000 ] - [ -0.0000233700000000, -0.0008732900000000, -0.0002395900000000 ] - [ 0.0003122700000000, 0.0002839000000000, -0.0007596100000000 ] - [ -0.0004990600000000, -0.0010449600000000, 0.0000186100000000 ] - [ -0.0002383700000000, 0.0002746700000000, 0.0007974300000000 ] - [ 0.0001013900000000, -0.0003090700000000, -0.0004348100000000 ] - [ 0.0001367100000000, -0.0004896300000000, 0.0031930200000000 ] - [ -0.0000683100000000, -0.0005725500000000, -0.0004868200000000 ] - [ 0.0002167900000000, 0.0005367500000000, -0.0002997200000000 ] - [ -0.0006760800000000, 0.0002991100000000, -0.0002162500000000 ] - [ -0.0004993900000000, -0.0004959700000000, -0.0003490500000000 ] - [ 0.0006978900000000, -0.0003478700000000, -0.0011258800000000 ] - [ 0.0008715200000000, -0.0002342700000000, -0.0001990600000000 ] - [ 0.0005400000000000, 0.0008367900000000, 0.0002345300000000 ] - [ -0.0000065800000000, -0.0000576600000000, 0.0008670700000000 ] - [ 0.0000933700000000, 0.0003125700000000, 0.0006270100000000 ] - [ 0.0035693400000000, -0.0003038400000000, -0.0008799900000000 ] - [ 0.0008842200000000, 0.0014264200000000, -0.0005612000000000 ] - [ 0.0007703400000000, 0.0006873300000000, -0.0008318600000000 ] - [ -0.0010320900000000, 0.0006752800000000, 0.0006241300000000 ] - [ 0.0013384500000000, 0.0036733500000000, 0.0001875500000000 ] - [ 0.0006806400000000, 0.0007451800000000, 0.0005298800000000 ] - [ -0.0000609900000000, -0.0015266200000000, 0.0006153300000000 ] - [ 0.0006223900000000, -0.0019617700000000, -0.0008314700000000 ] - [ -0.0005560700000000, 0.0007476700000000, -0.0007660200000000 ] - [ 0.0005018000000000, -0.0006501400000000, -0.0003482700000000 ] - [ -0.0004039700000000, 0.0003508700000000, -0.0005509900000000 ] - [ -0.0005980500000000, -0.0002690100000000, 0.0004002300000000 ] - [ 0.0002346300000000, 0.0003491700000000, -0.0000898400000000 ] - [ -0.0000893500000000, -0.0004851400000000, 0.0004648400000000 ] - [ -0.0012773300000000, -0.0006701700000000, 0.0001718400000000 ] - [ 0.0000621600000000, -0.0002486500000000, -0.0001145900000000 ] - [ 0.0002105000000000, -0.0005640000000000, -0.0003534400000000 ] - [ 0.0001934700000000, -0.0001142700000000, -0.0000143500000000 ] - [ 0.0005893900000000, 0.0003389000000000, 0.0001796800000000 ] - [ 0.0124984200000000, 0.0003561400000000, 0.0010849200000000 ] - [ -0.0004592100000000, 0.0003440600000000, -0.0001358100000000 ] - [ -0.0002881100000000, 0.0001597900000000, 0.0002171200000000 ] - [ 0.0002996800000000, -0.0003936100000000, 0.0004156500000000 ] - [ 0.0002383000000000, 0.0001656000000000, -0.0004205200000000 ] - [ -0.0001875500000000, 0.0008344400000000, -0.0001948500000000 ] - [ 0.0000657300000000, 0.0005526000000000, -0.0004136600000000 ] - [ -0.0004823600000000, 0.0002061400000000, 0.0004503300000000 ] - [ -0.0000413900000000, 0.0007103400000000, -0.0000063700000000 ] - [ -0.0006148800000000, -0.0004005900000000, -0.0002500400000000 ] - [ 0.0007099700000000, 0.0002720500000000, 0.0006901600000000 ] - [ -0.0006243500000000, -0.0006878400000000, -0.0002212500000000 ] - [ 0.0003015200000000, 0.0003048600000000, 0.0000836700000000 ] - [ 0.0003255200000000, -0.0001771600000000, 0.0001347800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0088396800000000, -0.0093572700000000, 0.0160507100000000 ] - [ -0.0001595500000000, 0.0000037000000000, 0.0000020400000000 ] - [ -0.0000205700000000, 0.0000391800000000, 0.0000551500000000 ] - [ 0.0000375100000000, 0.0001226500000000, 0.0001622700000000 ] - [ 0.0001649100000000, -0.0000753100000000, 0.0004263200000000 ] - [ 0.0006598000000000, -0.0006007100000000, -0.0003486700000000 ] - [ 0.0000872200000000, -0.0000444000000000, 0.0000618000000000 ] - [ -0.0000092800000000, 0.0000851700000000, -0.0000791900000000 ] - [ 0.0002802100000000, 0.0001493600000000, 0.0001475400000000 ] - [ -0.0003410800000000, -0.0000610400000000, 0.0001500900000000 ] - [ 0.0003316900000000, -0.0014764400000000, 0.0016663200000000 ] - [ 0.0003929900000000, -0.0001368200000000, 0.0000168600000000 ] - [ -0.0000805300000000, -0.0001678000000000, -0.0002570100000000 ] - [ -0.0002743900000000, 0.0003299800000000, -0.0002005800000000 ] - [ -0.0016536200000000, 0.0025707400000000, -0.0047536500000000 ] - [ 0.0004689400000000, 0.0001020400000000, 0.0002649800000000 ] - [ 0.0273046800000000, 0.0119102000000000, -0.0099868100000000 ] - [ -0.0003218800000000, -0.0001812800000000, 0.0004236200000000 ] - [ 0.0018669100000000, -0.0000110600000000, -0.0001925100000000 ] - [ 0.0000753700000000, -0.0007254800000000, 0.0005978600000000 ] - [ 0.0011057900000000, -0.0005968100000000, 0.0001852800000000 ] - [ 0.0005633300000000, 0.0013798200000000, 0.0002594400000000 ] - [ -0.0007422900000000, 0.0002573300000000, -0.0021952100000000 ] - [ -0.0008734100000000, 0.0001424900000000, 0.0003654000000000 ] - [ -0.0005255200000000, -0.0005725600000000, -0.0001437100000000 ] - [ 0.0000658500000000, 0.0002606700000000, -0.0006886800000000 ] - [ 0.0001199300000000, 0.0005039100000000, -0.0014671500000000 ] - [ -0.0001433500000000, 0.0002698800000000, 0.0006470700000000 ] - [ -0.0004823000000000, 0.0008573100000000, -0.0010115400000000 ] - [ -0.0015806400000000, 0.0001107600000000, -0.0026637500000000 ] - [ 0.0006139600000000, -0.0008707600000000, 0.0001125100000000 ] - [ -0.0007629900000000, 0.0009116200000000, -0.0000774700000000 ] - [ -0.0007693600000000, 0.0000762600000000, -0.0003298800000000 ] - [ -0.0000466900000000, -0.0009513200000000, 0.0007298500000000 ] - [ 0.0007453500000000, 0.0007308800000000, 0.0016795200000000 ] - [ 0.0005705600000000, -0.0001450300000000, -0.0003458200000000 ] - [ 0.0000017600000000, 0.0006028300000000, 0.0001432500000000 ] - [ -0.0003742600000000, -0.0004874000000000, 0.0005772500000000 ] - [ 0.0002855100000000, 0.0002320600000000, 0.0008164100000000 ] - [ -0.0031647200000000, -0.0002302300000000, -0.0005670300000000 ] - [ -0.0022249400000000, -0.0027460600000000, -0.0007909200000000 ] - [ 0.0005663400000000, 0.0006520000000000, -0.0005091000000000 ] - [ -0.0003069000000000, 0.0006640600000000, 0.0007134700000000 ] - [ -0.0000032800000000, -0.0050388000000000, 0.0011530200000000 ] - [ 0.0006573900000000, 0.0005933000000000, 0.0008083100000000 ] - [ -0.0012794500000000, 0.0001963000000000, 0.0007222700000000 ] - [ 0.0007025300000000, 0.0005999400000000, -0.0005102900000000 ] - [ -0.0007828900000000, 0.0005910700000000, -0.0005694800000000 ] - [ 0.0002512000000000, 0.0000741900000000, -0.0000090900000000 ] - [ 0.0000494800000000, 0.0004060100000000, -0.0000237100000000 ] - [ 0.0000237100000000, -0.0000888500000000, 0.0003551200000000 ] - [ 0.0003416000000000, 0.0000061800000000, 0.0008486800000000 ] - [ -0.0002726900000000, -0.0002681500000000, 0.0001094200000000 ] - [ 0.0018499700000000, 0.0003145100000000, -0.0009273800000000 ] - [ 0.0002972600000000, -0.0005061500000000, -0.0004633300000000 ] - [ 0.0001482300000000, 0.0013247000000000, 0.0009345900000000 ] - [ -0.0007715800000000, 0.0004743700000000, -0.0007393900000000 ] - [ 0.0001656700000000, 0.0002386800000000, 0.0001766100000000 ] - [ -0.0140097600000000, -0.0011323900000000, -0.0007808700000000 ] - [ -0.0002935300000000, 0.0002332900000000, -0.0002254400000000 ] - [ -0.0004676700000000, 0.0004176500000000, 0.0001398100000000 ] - [ 0.0000575300000000, -0.0003613800000000, 0.0001584300000000 ] - [ 0.0003380200000000, 0.0001919300000000, -0.0003340400000000 ] - [ -0.0003931400000000, -0.0011964400000000, -0.0005626300000000 ] - [ 0.0002960000000000, 0.0002015000000000, -0.0001647200000000 ] - [ -0.0000936700000000, 0.0001537700000000, 0.0003009900000000 ] - [ -0.0003173200000000, 0.0000411300000000, 0.0005848700000000 ] - [ 0.0002614000000000, -0.0003439300000000, -0.0003346700000000 ] - [ -0.0001289500000000, -0.0006259800000000, 0.0000680700000000 ] - [ -0.0001138800000000, 0.0001037700000000, -0.0001399400000000 ] - [ 0.0004513500000000, 0.0002721600000000, -0.0004460600000000 ] - [ 0.0004258000000000, -0.0003995200000000, 0.0002245200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0096344100000000, 0.0187298700000000, -0.0241103100000000 ] - [ 0.0001244900000000, 0.0000822900000000, 0.0000660300000000 ] - [ -0.0000337400000000, -0.0000776300000000, 0.0000275000000000 ] - [ -0.0004513700000000, -0.0005718900000000, 0.0003787900000000 ] - [ 0.0000289600000000, -0.0000684800000000, -0.0002820400000000 ] - [ -0.0000366000000000, 0.0002621200000000, 0.0001480700000000 ] - [ 0.0004162500000000, -0.0001071900000000, 0.0000567100000000 ] - [ -0.0000224700000000, 0.0000209600000000, -0.0002468200000000 ] - [ 0.0001248600000000, 0.0001031200000000, 0.0002068200000000 ] - [ -0.0001372500000000, -0.0004720900000000, -0.0004246900000000 ] - [ 0.0007716200000000, -0.0003884700000000, 0.0016119700000000 ] - [ -0.0003898900000000, 0.0002751300000000, -0.0000772800000000 ] - [ -0.0001874700000000, -0.0002351600000000, -0.0001185400000000 ] - [ 0.0002171500000000, -0.0002070800000000, -0.0003271400000000 ] - [ -0.0031526500000000, 0.0067967100000000, -0.0163525100000000 ] - [ -0.0000390300000000, 0.0000489800000000, 0.0004410300000000 ] - [ -0.0121301700000000, -0.0308249800000000, 0.0384885700000000 ] - [ 0.0022058900000000, -0.0019320300000000, -0.0007751700000000 ] - [ -0.0007615000000000, 0.0021284700000000, -0.0005144900000000 ] - [ 0.0002649200000000, -0.0006992200000000, 0.0001092000000000 ] - [ 0.0007599100000000, 0.0000020500000000, 0.0002643900000000 ] - [ 0.0002806800000000, 0.0004308500000000, -0.0021240400000000 ] - [ -0.0007796400000000, -0.0004875400000000, -0.0002796500000000 ] - [ -0.0005550300000000, 0.0004462100000000, 0.0002687500000000 ] - [ -0.0002694800000000, -0.0005894400000000, -0.0002887500000000 ] - [ 0.0001837000000000, 0.0003927100000000, -0.0007890600000000 ] - [ 0.0005797000000000, 0.0025820300000000, -0.0015313200000000 ] - [ -0.0001927100000000, 0.0001275400000000, 0.0004366800000000 ] - [ -0.0007790400000000, 0.0003660100000000, -0.0009674800000000 ] - [ -0.0004744200000000, -0.0005371100000000, 0.0007854400000000 ] - [ 0.0007769100000000, -0.0005477100000000, 0.0027200200000000 ] - [ 0.0000198600000000, 0.0007730400000000, -0.0002506900000000 ] - [ -0.0008922200000000, 0.0006799300000000, 0.0000168600000000 ] - [ -0.0000573300000000, -0.0010563800000000, 0.0016087200000000 ] - [ 0.0008258000000000, -0.0000316600000000, 0.0000580800000000 ] - [ 0.0007591000000000, 0.0000738700000000, -0.0002895000000000 ] - [ 0.0002916200000000, 0.0004901400000000, 0.0002671800000000 ] - [ -0.0004110300000000, 0.0000782700000000, 0.0005963300000000 ] - [ 0.0001523400000000, 0.0000633400000000, 0.0011077800000000 ] - [ 0.0001592900000000, -0.0005782300000000, -0.0006876600000000 ] - [ 0.0015916300000000, 0.0018221000000000, -0.0001937000000000 ] - [ 0.0008072600000000, 0.0007657100000000, -0.0005884700000000 ] - [ -0.0007320800000000, 0.0005967500000000, 0.0007281000000000 ] - [ 0.0014448700000000, -0.0001461100000000, 0.0004107100000000 ] - [ 0.0007038900000000, 0.0008197400000000, 0.0007043900000000 ] - [ -0.0020252900000000, -0.0010132100000000, 0.0004582300000000 ] - [ -0.0023655600000000, -0.0005460600000000, -0.0015272200000000 ] - [ -0.0006786500000000, 0.0007242200000000, -0.0007729900000000 ] - [ 0.0003784600000000, -0.0010902400000000, -0.0002892400000000 ] - [ -0.0004401500000000, 0.0005690500000000, -0.0006154300000000 ] - [ -0.0007714200000000, -0.0004248600000000, 0.0003371800000000 ] - [ 0.0001907200000000, 0.0005943300000000, -0.0003035900000000 ] - [ -0.0000410500000000, -0.0004371500000000, 0.0001901100000000 ] - [ 0.0002633300000000, -0.0002227900000000, -0.0003348800000000 ] - [ 0.0002117900000000, -0.0000517300000000, -0.0003808800000000 ] - [ 0.0000792800000000, 0.0002708200000000, 0.0002447600000000 ] - [ -0.0000529000000000, 0.0002530200000000, 0.0001499100000000 ] - [ 0.0000628400000000, 0.0003728900000000, 0.0002804100000000 ] - [ 0.0033550700000000, 0.0007609900000000, 0.0003696600000000 ] - [ -0.0004250100000000, 0.0002080900000000, -0.0001650000000000 ] - [ -0.0004378500000000, 0.0002459300000000, 0.0002101800000000 ] - [ 0.0002392100000000, -0.0003265200000000, 0.0002217600000000 ] - [ 0.0002639300000000, 0.0001513400000000, -0.0004378600000000 ] - [ -0.0000902700000000, -0.0015004300000000, -0.0002818500000000 ] - [ 0.0001078500000000, 0.0003006100000000, 0.0001876000000000 ] - [ -0.0003989600000000, 0.0001610200000000, 0.0003874200000000 ] - [ 0.0000961200000000, 0.0005496000000000, 0.0004318100000000 ] - [ -0.0002635600000000, -0.0009179900000000, -0.0003022100000000 ] - [ 0.0008823000000000, 0.0020805300000000, 0.0010187400000000 ] - [ 0.0000573700000000, 0.0001551600000000, -0.0001382200000000 ] - [ 0.0004266000000000, 0.0003491600000000, 0.0005334000000000 ] - [ 0.0007358300000000, -0.0006153800000000, 0.0002394200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0094311000000000, -0.0185941100000000, 0.0235365000000000 ] - [ -0.0000892700000000, -0.0000540900000000, -0.0000952400000000 ] - [ 0.0000036000000000, 0.0001103200000000, 0.0000007000000000 ] - [ 0.0004867100000000, 0.0005359500000000, -0.0003526300000000 ] - [ 0.0000023700000000, 0.0001009100000000, 0.0003133800000000 ] - [ 0.0000060400000000, -0.0002919900000000, -0.0001176700000000 ] - [ -0.0003883300000000, 0.0000729700000000, -0.0000872100000000 ] - [ -0.0000090400000000, 0.0000105100000000, 0.0002146200000000 ] - [ 0.0002145200000000, 0.0002346000000000, 0.0001320200000000 ] - [ -0.0002109400000000, 0.0001274600000000, 0.0007816700000000 ] - [ -0.0004235100000000, 0.0000252900000000, -0.0019492400000000 ] - [ 0.0000565200000000, 0.0000600000000000, -0.0002595900000000 ] - [ -0.0001505000000000, -0.0001026500000000, -0.0002199400000000 ] - [ 0.0001186800000000, 0.0005490600000000, -0.0000152600000000 ] - [ 0.0028283700000000, -0.0062927600000000, 0.0166673700000000 ] - [ 0.0003728500000000, -0.0003837800000000, -0.0001093200000000 ] - [ 0.0122105100000000, 0.0302410500000000, -0.0363647200000000 ] - [ -0.0007617200000000, 0.0023311800000000, 0.0002321300000000 ] - [ 0.0002426800000000, -0.0006784700000000, 0.0008848500000000 ] - [ 0.0002789300000000, -0.0007438800000000, 0.0002742600000000 ] - [ 0.0006932700000000, -0.0003862900000000, 0.0002819600000000 ] - [ 0.0002616300000000, 0.0010160800000000, 0.0017611700000000 ] - [ -0.0006818100000000, 0.0000957300000000, -0.0002609800000000 ] - [ -0.0008904400000000, -0.0000636600000000, 0.0002764600000000 ] - [ -0.0002777800000000, -0.0008596600000000, -0.0000965900000000 ] - [ 0.0002015000000000, 0.0001495600000000, -0.0006537300000000 ] - [ -0.0009657000000000, -0.0031203000000000, 0.0000706300000000 ] - [ -0.0001918000000000, 0.0004146900000000, 0.0010101200000000 ] - [ 0.0003929800000000, 0.0001827900000000, -0.0004828400000000 ] - [ -0.0009690800000000, 0.0001490000000000, -0.0002329500000000 ] - [ -0.0002430200000000, -0.0008975200000000, -0.0031316100000000 ] - [ -0.0005641000000000, 0.0006698900000000, -0.0001332300000000 ] - [ -0.0005487700000000, -0.0003059800000000, -0.0005637100000000 ] - [ -0.0004844400000000, -0.0003971500000000, -0.0012046600000000 ] - [ 0.0006249100000000, 0.0004143500000000, 0.0004852900000000 ] - [ 0.0006837600000000, -0.0004604800000000, -0.0002546200000000 ] - [ 0.0002554500000000, 0.0009585000000000, 0.0001165700000000 ] - [ 0.0000247200000000, -0.0006246800000000, 0.0008489000000000 ] - [ 0.0002274500000000, 0.0004796800000000, 0.0003320800000000 ] - [ 0.0002283000000000, 0.0000282400000000, -0.0007603100000000 ] - [ -0.0029128200000000, -0.0031544300000000, -0.0011642100000000 ] - [ 0.0005354700000000, 0.0005767800000000, -0.0007583000000000 ] - [ -0.0006079200000000, 0.0007428100000000, 0.0006162800000000 ] - [ -0.0001127400000000, -0.0011872800000000, 0.0009290000000000 ] - [ 0.0006388700000000, 0.0005220900000000, 0.0006374500000000 ] - [ 0.0006638100000000, -0.0003357400000000, 0.0008776400000000 ] - [ 0.0037393900000000, -0.0007974200000000, 0.0001934000000000 ] - [ -0.0006630300000000, 0.0006162400000000, -0.0005647900000000 ] - [ 0.0003733300000000, 0.0005175500000000, -0.0000691100000000 ] - [ 0.0000806800000000, 0.0001886000000000, 0.0000428200000000 ] - [ 0.0001971400000000, 0.0000664600000000, 0.0004193300000000 ] - [ 0.0003852500000000, -0.0002390900000000, 0.0010630800000000 ] - [ -0.0003168400000000, -0.0003178600000000, 0.0003794800000000 ] - [ 0.0003091600000000, -0.0001420100000000, -0.0004191800000000 ] - [ 0.0001465700000000, -0.0007043000000000, -0.0001905700000000 ] - [ 0.0002815100000000, 0.0004810800000000, 0.0003301200000000 ] - [ -0.0005255900000000, 0.0001105600000000, -0.0009054600000000 ] - [ 0.0006927100000000, 0.0002018300000000, 0.0000794200000000 ] - [ -0.0041225200000000, -0.0013188800000000, -0.0000089100000000 ] - [ -0.0003300000000000, 0.0003666100000000, -0.0001963200000000 ] - [ -0.0003154100000000, 0.0003266300000000, 0.0001483500000000 ] - [ 0.0001214000000000, -0.0004300300000000, 0.0003520800000000 ] - [ 0.0003115800000000, 0.0002062500000000, -0.0003157300000000 ] - [ -0.0004889900000000, 0.0011417100000000, -0.0004703400000000 ] - [ 0.0002487700000000, 0.0004549500000000, -0.0007675900000000 ] - [ -0.0001757600000000, 0.0001982000000000, 0.0003642600000000 ] - [ -0.0004546100000000, 0.0002084100000000, 0.0001471000000000 ] - [ -0.0000864900000000, 0.0001756100000000, -0.0002837000000000 ] - [ -0.0002842400000000, -0.0027038800000000, -0.0003419400000000 ] - [ -0.0008149000000000, -0.0007330100000000, -0.0002238800000000 ] - [ 0.0003273800000000, 0.0002252400000000, -0.0008946100000000 ] - [ 0.0000243800000000, 0.0000359400000000, 0.0001202400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0170767600000000, -0.0246892500000000, 0.0350599500000000 ] - [ -0.0006135700000000, 0.0000299700000000, -0.0001603300000000 ] - [ -0.0000224300000000, 0.0000586300000000, -0.0000767800000000 ] - [ -0.0001184800000000, 0.0002147100000000, 0.0002091400000000 ] - [ -0.0001029700000000, 0.0000098200000000, -0.0004897200000000 ] - [ 0.0000611500000000, 0.0001496500000000, 0.0002103700000000 ] - [ 0.0001526400000000, 0.0000198800000000, 0.0000271900000000 ] - [ -0.0000682400000000, -0.0001072100000000, -0.0000874100000000 ] - [ 0.0001046800000000, 0.0002871800000000, 0.0001127600000000 ] - [ -0.0001750000000000, 0.0000270700000000, 0.0002922400000000 ] - [ -0.0009099900000000, 0.0010412300000000, 0.0003050600000000 ] - [ -0.0000481600000000, 0.0000765500000000, -0.0002223400000000 ] - [ -0.0001881800000000, -0.0002230900000000, -0.0000380300000000 ] - [ -0.0003528000000000, 0.0002159400000000, -0.0004198800000000 ] - [ 0.0056065300000000, -0.0131897300000000, 0.0526118000000000 ] - [ 0.0004141700000000, -0.0002378600000000, -0.0001274000000000 ] - [ 0.0106535400000000, 0.0370398700000000, -0.0859402000000000 ] - [ -0.0000304700000000, 0.0009315100000000, 0.0011313200000000 ] - [ 0.0012184300000000, -0.0000290000000000, 0.0012257500000000 ] - [ 0.0002332900000000, -0.0009256900000000, -0.0001906400000000 ] - [ 0.0009257000000000, -0.0001870100000000, 0.0002931700000000 ] - [ 0.0002228300000000, -0.0020203400000000, -0.0001692200000000 ] - [ 0.0020167400000000, 0.0004573200000000, -0.0005494200000000 ] - [ -0.0007562500000000, 0.0003400400000000, 0.0004056700000000 ] - [ -0.0004377800000000, -0.0007559700000000, -0.0000394000000000 ] - [ 0.0002244800000000, 0.0002027000000000, -0.0006248100000000 ] - [ 0.0005494300000000, 0.0005341900000000, -0.0013360200000000 ] - [ -0.0002649700000000, 0.0005554000000000, 0.0011189800000000 ] - [ 0.0000962100000000, 0.0000313900000000, 0.0002866400000000 ] - [ -0.0004665000000000, -0.0000429900000000, 0.0004470600000000 ] - [ 0.0005163700000000, -0.0004653800000000, 0.0006659400000000 ] - [ -0.0000990900000000, 0.0007012400000000, -0.0001423400000000 ] - [ -0.0007004000000000, 0.0000015500000000, -0.0002171000000000 ] - [ -0.0001697200000000, 0.0002229300000000, 0.0001688500000000 ] - [ -0.0002227800000000, -0.0000372300000000, -0.0000570600000000 ] - [ 0.0006784600000000, -0.0003086300000000, -0.0005016900000000 ] - [ 0.0002322100000000, 0.0006812100000000, 0.0003422100000000 ] - [ -0.0003346900000000, -0.0003948700000000, 0.0005308900000000 ] - [ 0.0000958900000000, -0.0001150000000000, 0.0009767200000000 ] - [ 0.0003486400000000, -0.0003067300000000, -0.0007646700000000 ] - [ -0.0017858800000000, -0.0014339300000000, -0.0033025700000000 ] - [ 0.0009623800000000, 0.0005086600000000, -0.0001277700000000 ] - [ -0.0006792900000000, 0.0007881400000000, 0.0008756100000000 ] - [ 0.0006994600000000, -0.0000558400000000, 0.0004284200000000 ] - [ 0.0007231500000000, 0.0007454600000000, 0.0009024900000000 ] - [ -0.0009989600000000, -0.0007803000000000, 0.0003466300000000 ] - [ -0.0002550800000000, -0.0007430100000000, -0.0011882800000000 ] - [ -0.0004953600000000, 0.0008924100000000, -0.0002335100000000 ] - [ 0.0003620200000000, 0.0003907500000000, 0.0003319200000000 ] - [ -0.0002922500000000, -0.0000727000000000, 0.0005734000000000 ] - [ 0.0005862300000000, 0.0001073900000000, 0.0004948300000000 ] - [ -0.0000493400000000, 0.0008984400000000, -0.0008919000000000 ] - [ 0.0000140000000000, -0.0005466800000000, 0.0001932800000000 ] - [ 0.0000661800000000, -0.0003280400000000, -0.0002237400000000 ] - [ 0.0002658700000000, -0.0006432200000000, -0.0007550200000000 ] - [ 0.0001361100000000, 0.0005740500000000, 0.0003286500000000 ] - [ -0.0004941800000000, -0.0000938400000000, -0.0009790500000000 ] - [ 0.0006866100000000, 0.0002730100000000, -0.0001530100000000 ] - [ -0.0008949100000000, -0.0006307900000000, 0.0000710100000000 ] - [ -0.0004556700000000, 0.0004143200000000, -0.0003826100000000 ] - [ -0.0003702100000000, 0.0002965600000000, 0.0000801600000000 ] - [ 0.0003260000000000, -0.0001941800000000, 0.0001428700000000 ] - [ 0.0002331900000000, 0.0002647400000000, -0.0006013600000000 ] - [ -0.0000011600000000, -0.0009839900000000, -0.0001275800000000 ] - [ -0.0001706800000000, 0.0007488200000000, 0.0000793600000000 ] - [ -0.0002573300000000, 0.0001453200000000, 0.0002986200000000 ] - [ -0.0004421400000000, 0.0004580300000000, 0.0003648400000000 ] - [ 0.0001817900000000, -0.0000034300000000, -0.0010811200000000 ] - [ 0.0008004400000000, -0.0004276500000000, 0.0005412000000000 ] - [ -0.0004163500000000, -0.0002551100000000, 0.0000834300000000 ] - [ 0.0001508700000000, 0.0001269900000000, -0.0007448100000000 ] - [ 0.0006723200000000, -0.0002343100000000, 0.0003883200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0175855900000000, 0.0254676800000000, -0.0358818300000000 ] - [ 0.0006537300000000, 0.0000020500000000, 0.0001289600000000 ] - [ -0.0000113400000000, -0.0000230600000000, 0.0001094600000000 ] - [ 0.0001543500000000, -0.0002483500000000, -0.0001768300000000 ] - [ 0.0001395400000000, 0.0000259000000000, 0.0005282200000000 ] - [ -0.0000964400000000, -0.0001848500000000, -0.0001766900000000 ] - [ -0.0001181100000000, -0.0000566300000000, -0.0000592100000000 ] - [ 0.0000323000000000, 0.0001406400000000, 0.0000546900000000 ] - [ 0.0002263100000000, 0.0000424700000000, 0.0002188800000000 ] - [ -0.0001615100000000, -0.0003634800000000, 0.0000429300000000 ] - [ 0.0012536700000000, -0.0013958500000000, -0.0005923700000000 ] - [ -0.0002845200000000, 0.0002571600000000, -0.0001114900000000 ] - [ -0.0001426900000000, -0.0001089500000000, -0.0002926700000000 ] - [ 0.0006864700000000, 0.0001206700000000, 0.0000867400000000 ] - [ -0.0056878100000000, 0.0129526000000000, -0.0503493300000000 ] - [ -0.0000780100000000, -0.0000981000000000, 0.0004643000000000 ] - [ -0.0111686100000000, -0.0378043900000000, 0.0861202700000000 ] - [ 0.0014756100000000, -0.0005380300000000, -0.0016868100000000 ] - [ -0.0017551500000000, 0.0014779200000000, -0.0008549100000000 ] - [ 0.0003083000000000, -0.0005154200000000, 0.0005746600000000 ] - [ 0.0005172200000000, -0.0001956400000000, 0.0002508000000000 ] - [ 0.0003253100000000, 0.0034552000000000, -0.0001965500000000 ] - [ -0.0034601700000000, -0.0008480200000000, 0.0000287900000000 ] - [ -0.0006848700000000, 0.0000411400000000, 0.0001387000000000 ] - [ -0.0001063900000000, -0.0006868400000000, -0.0003438400000000 ] - [ 0.0001572700000000, 0.0003399500000000, -0.0008150500000000 ] - [ -0.0009340400000000, -0.0010789100000000, -0.0001094500000000 ] - [ -0.0001181000000000, -0.0000140100000000, 0.0003229100000000 ] - [ -0.0004817400000000, 0.0005176800000000, -0.0017306600000000 ] - [ -0.0009804100000000, -0.0003410300000000, 0.0000947800000000 ] - [ 0.0000249400000000, -0.0009817400000000, -0.0010512200000000 ] - [ -0.0004428200000000, 0.0007396200000000, -0.0002376200000000 ] - [ -0.0007417100000000, 0.0003775600000000, -0.0003265100000000 ] - [ -0.0003736200000000, -0.0016648500000000, 0.0002156800000000 ] - [ 0.0016638200000000, 0.0004190900000000, 0.0006030900000000 ] - [ 0.0007600800000000, -0.0000735300000000, -0.0000393700000000 ] - [ 0.0003112500000000, 0.0007623500000000, 0.0000412400000000 ] - [ -0.0000483200000000, -0.0001478600000000, 0.0009098700000000 ] - [ 0.0002846900000000, 0.0006590500000000, 0.0004668100000000 ] - [ 0.0000321700000000, -0.0002385100000000, -0.0006783700000000 ] - [ 0.0004452200000000, 0.0000911000000000, 0.0019720000000000 ] - [ 0.0003758900000000, 0.0008320700000000, -0.0012143000000000 ] - [ -0.0006597900000000, 0.0005511200000000, 0.0004659200000000 ] - [ 0.0006398800000000, -0.0012854700000000, 0.0009113700000000 ] - [ 0.0006162100000000, 0.0005929800000000, 0.0004384300000000 ] - [ -0.0003412000000000, -0.0005606200000000, 0.0009943500000000 ] - [ 0.0015979200000000, -0.0005966300000000, -0.0001502200000000 ] - [ -0.0008455700000000, 0.0004458600000000, -0.0011036400000000 ] - [ 0.0003919100000000, -0.0009712400000000, -0.0006912200000000 ] - [ -0.0000687200000000, 0.0008265900000000, -0.0011501200000000 ] - [ -0.0011658800000000, -0.0004678800000000, 0.0002612100000000 ] - [ 0.0006256200000000, -0.0005460400000000, 0.0016561000000000 ] - [ -0.0003703900000000, -0.0002111000000000, 0.0003830500000000 ] - [ 0.0005121100000000, -0.0000308800000000, -0.0005309300000000 ] - [ 0.0000916800000000, -0.0001115400000000, 0.0001814200000000 ] - [ 0.0002224400000000, 0.0001800500000000, 0.0002491700000000 ] - [ -0.0000837200000000, 0.0004552600000000, 0.0002250800000000 ] - [ 0.0000690400000000, 0.0003031800000000, 0.0005110900000000 ] - [ 0.0002342200000000, 0.0000789300000000, 0.0002897500000000 ] - [ -0.0002996200000000, 0.0001619300000000, 0.0000252000000000 ] - [ -0.0003844400000000, 0.0002794000000000, 0.0002791800000000 ] - [ 0.0000337900000000, -0.0005611500000000, 0.0004334500000000 ] - [ 0.0003434500000000, 0.0000928300000000, -0.0001526900000000 ] - [ -0.0005732500000000, 0.0006228400000000, -0.0006265600000000 ] - [ 0.0005286900000000, 0.0000038400000000, -0.0006561900000000 ] - [ -0.0003192900000000, 0.0002125600000000, 0.0004562000000000 ] - [ 0.0000847500000000, 0.0002968700000000, 0.0002129400000000 ] - [ -0.0005362700000000, -0.0007458900000000, 0.0005038400000000 ] - [ -0.0002300400000000, 0.0000848700000000, 0.0002210000000000 ] - [ -0.0003366300000000, -0.0003206200000000, -0.0004423500000000 ] - [ 0.0006031400000000, 0.0004491800000000, 0.0003855600000000 ] - [ 0.0000826200000000, -0.0003430700000000, -0.0000290400000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0203839200000000, 0.0190949300000000, 0.0192241300000000 ] - [ 0.0001251900000000, 0.0000319000000000, 0.0001109900000000 ] - [ -0.0000932200000000, 0.0001573500000000, 0.0005367300000000 ] - [ -0.0001514600000000, -0.0000959800000000, -0.0000141400000000 ] - [ -0.0000474600000000, 0.0000314500000000, 0.0000282300000000 ] - [ -0.0008338700000000, 0.0003195000000000, -0.0004893700000000 ] - [ 0.0002785800000000, -0.0000479000000000, -0.0002257600000000 ] - [ 0.0001505200000000, -0.0000915100000000, 0.0000109100000000 ] - [ 0.0000264800000000, -0.0000418200000000, 0.0002664600000000 ] - [ -0.0003510000000000, -0.0000901500000000, 0.0000992800000000 ] - [ 0.0002538000000000, -0.0002232000000000, 0.0000133800000000 ] - [ -0.0000215100000000, 0.0003958300000000, -0.0001600800000000 ] - [ 0.0001155500000000, -0.0002902200000000, -0.0003898900000000 ] - [ -0.0000722600000000, 0.0001813600000000, -0.0002991900000000 ] - [ -0.0003086600000000, 0.0000128000000000, 0.0000951700000000 ] - [ 0.0001022100000000, -0.0001041800000000, 0.0007014700000000 ] - [ 0.0017419200000000, 0.0019699200000000, -0.0003963300000000 ] - [ -0.0019159800000000, 0.0003094900000000, 0.0002181000000000 ] - [ 0.0022106500000000, -0.0000430600000000, 0.0022618500000000 ] - [ 0.0001982400000000, -0.0006045800000000, 0.0001835000000000 ] - [ 0.0012637000000000, -0.0000272900000000, 0.0001863100000000 ] - [ 0.0003667700000000, 0.0008853900000000, -0.0001718600000000 ] - [ -0.0009640700000000, -0.0006662800000000, -0.0000130400000000 ] - [ -0.0005178200000000, 0.0002346200000000, 0.0003271000000000 ] - [ 0.0002504700000000, -0.0013397700000000, -0.0045523000000000 ] - [ -0.0001738400000000, 0.0003337200000000, -0.0007129500000000 ] - [ 0.0004869100000000, -0.0010435200000000, -0.0006925700000000 ] - [ -0.0000875700000000, 0.0004087200000000, 0.0004299800000000 ] - [ -0.0001757300000000, 0.0003051500000000, -0.0006686400000000 ] - [ -0.0004913000000000, -0.0003282200000000, 0.0003055800000000 ] - [ 0.0004216600000000, -0.0006469800000000, -0.0001125900000000 ] - [ -0.0001492800000000, 0.0006492900000000, 0.0010946200000000 ] - [ -0.0010480200000000, 0.0002405900000000, -0.0000621700000000 ] - [ -0.0006069700000000, -0.0006137900000000, -0.0006666400000000 ] - [ 0.0011578900000000, 0.0000890000000000, 0.0003775400000000 ] - [ 0.0002012100000000, -0.0000297800000000, -0.0011359300000000 ] - [ 0.0003268400000000, 0.0005012600000000, 0.0001096300000000 ] - [ -0.0002283200000000, 0.0027847800000000, 0.0016511500000000 ] - [ 0.0003018100000000, 0.0002797800000000, 0.0008971400000000 ] - [ 0.0007997300000000, -0.0016199600000000, -0.0003955800000000 ] - [ -0.0432402100000000, -0.0228780900000000, -0.0227249200000000 ] - [ 0.0005531600000000, 0.0006728100000000, -0.0004619200000000 ] - [ -0.0003664600000000, 0.0004607100000000, 0.0004929500000000 ] - [ 0.0008706900000000, -0.0004927100000000, 0.0006725300000000 ] - [ 0.0007775200000000, 0.0007688200000000, 0.0007683200000000 ] - [ 0.0019531000000000, -0.0007454900000000, 0.0014761900000000 ] - [ 0.0000903400000000, -0.0014818300000000, -0.0005191800000000 ] - [ -0.0007507600000000, 0.0005191800000000, -0.0007449500000000 ] - [ 0.0002154400000000, 0.0000812400000000, 0.0001410100000000 ] - [ 0.0010002500000000, -0.0000241600000000, 0.0044905400000000 ] - [ 0.0180805100000000, 0.0025411900000000, -0.0004593200000000 ] - [ 0.0002846600000000, 0.0000950600000000, 0.0004487600000000 ] - [ -0.0004105800000000, -0.0003929200000000, 0.0005241900000000 ] - [ 0.0001577100000000, -0.0001575200000000, -0.0003543500000000 ] - [ 0.0005188400000000, -0.0010152500000000, -0.0006536700000000 ] - [ 0.0000330500000000, 0.0004701200000000, 0.0003206300000000 ] - [ -0.0006236700000000, 0.0002520600000000, -0.0006548400000000 ] - [ 0.0003189800000000, 0.0003016200000000, 0.0000898800000000 ] - [ -0.0006981200000000, -0.0004267700000000, 0.0002618600000000 ] - [ -0.0002462800000000, 0.0001842600000000, -0.0002388300000000 ] - [ -0.0005450000000000, 0.0001654000000000, 0.0001767300000000 ] - [ 0.0000506500000000, -0.0002977500000000, 0.0002055100000000 ] - [ 0.0002455000000000, 0.0001583600000000, -0.0003846400000000 ] - [ -0.0007960900000000, -0.0004369600000000, -0.0008037000000000 ] - [ 0.0003842900000000, 0.0007511400000000, -0.0001091800000000 ] - [ -0.0000904600000000, 0.0002670800000000, 0.0004692100000000 ] - [ -0.0008216200000000, 0.0003845800000000, 0.0002864100000000 ] - [ 0.0000900400000000, -0.0002981600000000, -0.0001299100000000 ] - [ 0.0004838600000000, -0.0004857700000000, 0.0004073300000000 ] - [ -0.0001651400000000, -0.0000040500000000, -0.0000654500000000 ] - [ 0.0004708600000000, 0.0004214300000000, -0.0008537500000000 ] - [ -0.0007507400000000, -0.0006262600000000, -0.0000436900000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0206213500000000, -0.0195927700000000, -0.0197032400000000 ] - [ -0.0000914000000000, 0.0000008100000000, -0.0001423200000000 ] - [ 0.0000584900000000, -0.0001207900000000, -0.0005029300000000 ] - [ 0.0001845200000000, 0.0000610800000000, 0.0000469700000000 ] - [ 0.0000819800000000, 0.0000045000000000, 0.0000035800000000 ] - [ 0.0007995700000000, -0.0003512600000000, 0.0005227500000000 ] - [ -0.0002453300000000, 0.0000107100000000, 0.0001933900000000 ] - [ -0.0001868100000000, 0.0001271600000000, -0.0000429900000000 ] - [ 0.0003105900000000, 0.0003798700000000, 0.0000730500000000 ] - [ 0.0000087000000000, -0.0002544100000000, 0.0002452000000000 ] - [ 0.0000702300000000, -0.0001026700000000, -0.0003439100000000 ] - [ -0.0003142300000000, -0.0000617000000000, -0.0001723300000000 ] - [ -0.0004467000000000, -0.0000415600000000, 0.0000561400000000 ] - [ 0.0004100800000000, 0.0001613300000000, -0.0000426400000000 ] - [ -0.0000199600000000, 0.0003138400000000, 0.0002340200000000 ] - [ 0.0002384800000000, -0.0002348500000000, -0.0003575800000000 ] - [ -0.0013652200000000, -0.0025327400000000, 0.0018332300000000 ] - [ 0.0033568800000000, 0.0000849400000000, -0.0007519600000000 ] - [ -0.0027677200000000, 0.0014838300000000, -0.0019054200000000 ] - [ 0.0003431800000000, -0.0008375100000000, 0.0002001500000000 ] - [ 0.0001783000000000, -0.0003540100000000, 0.0003571100000000 ] - [ 0.0001757300000000, 0.0005589300000000, -0.0002103100000000 ] - [ -0.0004777700000000, 0.0002970500000000, -0.0005301100000000 ] - [ -0.0009244900000000, 0.0001502800000000, 0.0002161500000000 ] - [ -0.0007919800000000, -0.0001080700000000, 0.0041572500000000 ] - [ 0.0005542900000000, 0.0002103000000000, -0.0007292500000000 ] - [ -0.0008605700000000, 0.0005139700000000, -0.0007509700000000 ] - [ -0.0002969900000000, 0.0001379300000000, 0.0010150100000000 ] - [ -0.0002048200000000, 0.0002402400000000, -0.0007720200000000 ] - [ -0.0009505600000000, -0.0000530500000000, 0.0002383500000000 ] - [ 0.0001215300000000, -0.0007952600000000, -0.0002681100000000 ] - [ -0.0003999600000000, 0.0007933200000000, -0.0014700500000000 ] - [ -0.0003974000000000, 0.0001379300000000, -0.0004802400000000 ] - [ 0.0000692700000000, -0.0008310100000000, 0.0010623500000000 ] - [ 0.0002859200000000, 0.0002919400000000, 0.0001687000000000 ] - [ 0.0012354600000000, -0.0003553900000000, 0.0005872800000000 ] - [ 0.0002165700000000, 0.0009433700000000, 0.0002715900000000 ] - [ -0.0001547700000000, -0.0033178300000000, -0.0002055200000000 ] - [ 0.0000781300000000, 0.0002635100000000, 0.0005457800000000 ] - [ -0.0004153300000000, 0.0010708100000000, -0.0010483600000000 ] - [ 0.0412182500000000, 0.0218323200000000, 0.0219800800000000 ] - [ 0.0007874800000000, 0.0006684000000000, -0.0008782400000000 ] - [ -0.0009739400000000, 0.0008790100000000, 0.0008491300000000 ] - [ 0.0004694300000000, -0.0008473100000000, 0.0006682600000000 ] - [ 0.0005626100000000, 0.0005728500000000, 0.0005726900000000 ] - [ -0.0033151900000000, -0.0005968200000000, -0.0001443100000000 ] - [ 0.0012474500000000, 0.0001402600000000, -0.0008191500000000 ] - [ -0.0005895100000000, 0.0008212000000000, -0.0005960100000000 ] - [ 0.0005440500000000, -0.0007289000000000, -0.0005071400000000 ] - [ -0.0014054100000000, 0.0007771300000000, -0.0050855700000000 ] - [ -0.0176671600000000, -0.0027010300000000, 0.0010643900000000 ] - [ 0.0002906700000000, 0.0002643800000000, 0.0003070000000000 ] - [ 0.0000523700000000, -0.0003623400000000, 0.0000483200000000 ] - [ 0.0004177800000000, -0.0001997400000000, -0.0004015900000000 ] - [ -0.0001604200000000, 0.0002593200000000, 0.0000785500000000 ] - [ 0.0003252000000000, 0.0002862600000000, 0.0002557900000000 ] - [ 0.0000457000000000, 0.0001082300000000, -0.0001003200000000 ] - [ 0.0004348400000000, 0.0002753600000000, 0.0002693800000000 ] - [ -0.0000610600000000, -0.0001494900000000, 0.0000971500000000 ] - [ -0.0005096100000000, 0.0003923000000000, -0.0001192700000000 ] - [ -0.0002104900000000, 0.0004105700000000, 0.0001823700000000 ] - [ 0.0003070800000000, -0.0004563700000000, 0.0003696500000000 ] - [ 0.0003295100000000, 0.0002011800000000, -0.0003691100000000 ] - [ 0.0002196600000000, 0.0000859500000000, 0.0000593500000000 ] - [ -0.0000253500000000, 0.0000063700000000, -0.0004654800000000 ] - [ -0.0004829800000000, 0.0000926600000000, 0.0002870400000000 ] - [ 0.0004604300000000, 0.0003724400000000, 0.0002927800000000 ] - [ -0.0004502600000000, -0.0004579300000000, -0.0004466900000000 ] - [ 0.0000916000000000, 0.0001273900000000, 0.0003480600000000 ] - [ -0.0005915500000000, -0.0005704200000000, -0.0002951100000000 ] - [ 0.0002823200000000, 0.0001549000000000, 0.0004963600000000 ] - [ 0.0015119700000000, 0.0000491200000000, 0.0004038600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001053000000000, 0.0002895300000000, 0.0003897500000000 ] - [ -0.0000293400000000, -0.0000404500000000, -0.0000514500000000 ] - [ 0.0004210100000000, -0.0000319900000000, 0.0000613900000000 ] - [ 0.0020621600000000, -0.0003406300000000, 0.0006659200000000 ] - [ 0.0000400800000000, -0.0000019100000000, -0.0000016500000000 ] - [ 0.0003305700000000, -0.0001651300000000, 0.0001706700000000 ] - [ 0.0023166100000000, 0.0026295000000000, -0.0015947700000000 ] - [ 0.0000472900000000, 0.0001267200000000, -0.0000554600000000 ] - [ 0.0019359800000000, 0.0014857400000000, 0.0018335600000000 ] - [ 0.0002333100000000, 0.0001153000000000, 0.0002176500000000 ] - [ 0.0001154300000000, -0.0001831300000000, -0.0002306000000000 ] - [ 0.0000128200000000, 0.0002141100000000, -0.0002020500000000 ] - [ 0.0006149300000000, -0.0008243000000000, 0.0000078700000000 ] - [ 0.0047812300000000, -0.0004166100000000, 0.0019761000000000 ] - [ -0.0002193000000000, 0.0000367900000000, 0.0001867000000000 ] - [ 0.0002804900000000, -0.0001186900000000, 0.0000322300000000 ] - [ 0.0003162300000000, -0.0002713200000000, 0.0007096600000000 ] - [ 0.0008395900000000, 0.0002129100000000, -0.0003127900000000 ] - [ -0.0000839100000000, 0.0002720900000000, 0.0001627600000000 ] - [ 0.0002141500000000, -0.0008933800000000, 0.0002998900000000 ] - [ -0.0005514500000000, 0.0002765100000000, 0.0009536400000000 ] - [ 0.0005989500000000, 0.0009889300000000, -0.0000636500000000 ] - [ -0.0005690300000000, 0.0003538600000000, -0.0003135900000000 ] - [ -0.0013259300000000, -0.0001682500000000, 0.0008006100000000 ] - [ -0.0003731400000000, -0.0009161400000000, 0.0007541100000000 ] - [ 0.0004071100000000, 0.0005880900000000, -0.0010332100000000 ] - [ 0.0126720400000000, -0.0038891400000000, -0.0013023400000000 ] - [ -0.0002747500000000, 0.0002239300000000, 0.0007982900000000 ] - [ -0.0000999100000000, 0.0002097600000000, -0.0007139400000000 ] - [ -0.0009469100000000, -0.0002344500000000, 0.0002115900000000 ] - [ 0.0003241600000000, -0.0005378600000000, -0.0002078200000000 ] - [ -0.0003465700000000, 0.0010946000000000, -0.0003678800000000 ] - [ -0.0004722100000000, 0.0000113700000000, -0.0003687900000000 ] - [ -0.0001006700000000, -0.0008021300000000, 0.0005264800000000 ] - [ 0.0006412600000000, 0.0002666900000000, 0.0002601000000000 ] - [ 0.0008771900000000, -0.0005001700000000, 0.0004216900000000 ] - [ -0.0002763800000000, 0.0003523900000000, 0.0002196300000000 ] - [ -0.0004233000000000, -0.0007038800000000, 0.0007618500000000 ] - [ 0.0001170600000000, 0.0002237600000000, 0.0004954100000000 ] - [ 0.0001441000000000, 0.0000861200000000, -0.0010172500000000 ] - [ -0.0008363500000000, -0.0014318200000000, -0.0010662900000000 ] - [ 0.0008035500000000, 0.0006955900000000, -0.0006570000000000 ] - [ -0.0007299500000000, 0.0006004800000000, 0.0005792400000000 ] - [ 0.0003536000000000, -0.0003948600000000, 0.0000359200000000 ] - [ 0.0005034500000000, 0.0006644400000000, 0.0007505200000000 ] - [ -0.0018015500000000, -0.0005806700000000, 0.0002988400000000 ] - [ 0.0008825900000000, -0.0002376700000000, -0.0007515300000000 ] - [ -0.0005757200000000, 0.0006409600000000, -0.0006645700000000 ] - [ -0.0331611500000000, 0.0031152500000000, -0.0032940800000000 ] - [ -0.0002377300000000, -0.0013437300000000, 0.0008706400000000 ] - [ 0.0043059700000000, -0.0028670900000000, -0.0013627800000000 ] - [ 0.0002313500000000, 0.0001088100000000, 0.0003645700000000 ] - [ -0.0000885700000000, -0.0003652100000000, 0.0002606800000000 ] - [ 0.0007065000000000, -0.0002401800000000, -0.0004225000000000 ] - [ -0.0000217800000000, -0.0004212900000000, -0.0002964900000000 ] - [ 0.0005058000000000, 0.0002248500000000, 0.0002742200000000 ] - [ -0.0002798500000000, 0.0003445700000000, -0.0002242200000000 ] - [ 0.0004380800000000, 0.0003142700000000, 0.0001887100000000 ] - [ -0.0003211500000000, -0.0004800700000000, 0.0002533800000000 ] - [ -0.0003796800000000, 0.0002818500000000, -0.0000126300000000 ] - [ -0.0001108000000000, 0.0002392700000000, 0.0004066400000000 ] - [ 0.0003943200000000, -0.0005752500000000, 0.0000161800000000 ] - [ 0.0005626500000000, 0.0002681400000000, -0.0005768400000000 ] - [ 0.0036481300000000, 0.0023396200000000, -0.0007434300000000 ] - [ 0.0000907900000000, 0.0007479200000000, 0.0000029700000000 ] - [ -0.0002816100000000, 0.0002314400000000, 0.0005295400000000 ] - [ 0.0000494900000000, 0.0005301200000000, 0.0003984600000000 ] - [ -0.0002539600000000, -0.0003886700000000, -0.0004474200000000 ] - [ 0.0002895000000000, -0.0004856200000000, 0.0003885100000000 ] - [ -0.0003986700000000, -0.0003587500000000, -0.0001911800000000 ] - [ 0.0003058700000000, 0.0002593600000000, -0.0001510100000000 ] - [ 0.0010506000000000, -0.0004551700000000, 0.0001626300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001410800000000, -0.0003074400000000, -0.0004164600000000 ] - [ 0.0000631500000000, 0.0000743600000000, 0.0000194200000000 ] - [ -0.0004589400000000, 0.0000658600000000, -0.0000303200000000 ] - [ -0.0020535700000000, 0.0003170400000000, -0.0006334700000000 ] - [ -0.0000087600000000, 0.0000337800000000, 0.0000305900000000 ] - [ -0.0003667200000000, 0.0001313000000000, -0.0001385600000000 ] - [ -0.0022538100000000, -0.0026320800000000, 0.0015396400000000 ] - [ -0.0000804900000000, -0.0000954200000000, 0.0000181100000000 ] - [ -0.0015781800000000, -0.0011399500000000, -0.0014821500000000 ] - [ -0.0005621500000000, -0.0004470500000000, 0.0001121500000000 ] - [ 0.0002205800000000, -0.0001522900000000, -0.0001055000000000 ] - [ -0.0003426900000000, 0.0001176200000000, -0.0001285200000000 ] - [ -0.0009504700000000, 0.0004768000000000, -0.0003374800000000 ] - [ -0.0044948800000000, 0.0007557000000000, -0.0023568900000000 ] - [ -0.0001132600000000, 0.0002986400000000, 0.0001483800000000 ] - [ 0.0000603100000000, -0.0002204800000000, 0.0003078900000000 ] - [ 0.0000623800000000, -0.0002733600000000, 0.0007382400000000 ] - [ 0.0006062400000000, 0.0001686400000000, -0.0002305800000000 ] - [ -0.0004641200000000, 0.0011720300000000, 0.0002181800000000 ] - [ 0.0003301200000000, -0.0005537000000000, 0.0000838000000000 ] - [ 0.0019963200000000, -0.0006631100000000, -0.0004176000000000 ] - [ -0.0000584000000000, 0.0004545800000000, -0.0003208300000000 ] - [ -0.0008742400000000, -0.0007436400000000, -0.0002272900000000 ] - [ -0.0001196200000000, 0.0005572000000000, -0.0002574600000000 ] - [ -0.0001639800000000, -0.0005241400000000, -0.0011345400000000 ] - [ -0.0000173900000000, -0.0000437500000000, -0.0004134400000000 ] - [ -0.0138389700000000, 0.0035936900000000, -0.0001738300000000 ] - [ -0.0001083300000000, 0.0003163200000000, 0.0006422200000000 ] - [ -0.0002843200000000, 0.0003323900000000, -0.0007294400000000 ] - [ -0.0004983100000000, -0.0001487000000000, 0.0003319600000000 ] - [ 0.0002164800000000, -0.0009034800000000, -0.0001767000000000 ] - [ -0.0001913900000000, 0.0003497100000000, -0.0000158900000000 ] - [ -0.0009703300000000, 0.0003780000000000, -0.0001803200000000 ] - [ -0.0004443200000000, -0.0006434600000000, -0.0001418900000000 ] - [ 0.0008011100000000, 0.0001176500000000, 0.0002822400000000 ] - [ 0.0005571700000000, 0.0001215300000000, -0.0009379600000000 ] - [ 0.0008155000000000, 0.0010950100000000, 0.0001623500000000 ] - [ 0.0000852400000000, 0.0001696000000000, 0.0006809900000000 ] - [ 0.0002638400000000, 0.0003205600000000, 0.0009472900000000 ] - [ 0.0002431800000000, -0.0006265400000000, -0.0004287300000000 ] - [ -0.0005085900000000, 0.0000879900000000, -0.0002670100000000 ] - [ 0.0005402900000000, 0.0006482200000000, -0.0006864300000000 ] - [ -0.0006151200000000, 0.0007443700000000, 0.0007649300000000 ] - [ 0.0009890500000000, -0.0009490900000000, 0.0013105500000000 ] - [ 0.0008384200000000, 0.0006785600000000, 0.0005918700000000 ] - [ 0.0004601000000000, -0.0007652700000000, 0.0010453100000000 ] - [ 0.0004576900000000, -0.0011010400000000, -0.0005914800000000 ] - [ -0.0007653400000000, 0.0007013800000000, -0.0006792700000000 ] - [ 0.0346817500000000, -0.0039230800000000, 0.0030118900000000 ] - [ -0.0001302200000000, 0.0021114000000000, -0.0014548600000000 ] - [ -0.0048247400000000, 0.0024570200000000, 0.0020925800000000 ] - [ 0.0003449200000000, 0.0002501400000000, 0.0003899200000000 ] - [ -0.0002685300000000, -0.0003905300000000, 0.0003147300000000 ] - [ -0.0001328600000000, -0.0001161100000000, -0.0003325400000000 ] - [ 0.0003785100000000, -0.0003314900000000, -0.0002787300000000 ] - [ -0.0001464800000000, 0.0005309700000000, 0.0003026000000000 ] - [ -0.0002933500000000, 0.0000138400000000, -0.0005302500000000 ] - [ 0.0003167100000000, 0.0002617300000000, 0.0001703800000000 ] - [ -0.0004313200000000, -0.0000941300000000, 0.0001049500000000 ] - [ -0.0003768200000000, 0.0002941700000000, -0.0003458700000000 ] - [ -0.0006408100000000, 0.0003364900000000, -0.0000476800000000 ] - [ -0.0000353800000000, -0.0001779100000000, 0.0005605100000000 ] - [ 0.0000142900000000, 0.0000923100000000, -0.0001794900000000 ] - [ -0.0042879800000000, -0.0027593100000000, 0.0000008900000000 ] - [ 0.0002686000000000, 0.0000037900000000, -0.0005802400000000 ] - [ -0.0002966000000000, 0.0001265000000000, 0.0002251700000000 ] - [ -0.0004050100000000, 0.0002255500000000, 0.0001767600000000 ] - [ -0.0001060300000000, -0.0003666900000000, -0.0001255700000000 ] - [ 0.0002870500000000, 0.0001325300000000, 0.0003663000000000 ] - [ -0.0003566800000000, -0.0002157900000000, -0.0001673400000000 ] - [ 0.0004496500000000, 0.0003177000000000, -0.0002061900000000 ] - [ -0.0002881000000000, -0.0001236500000000, 0.0001960500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010762100000000, 0.0021876100000000, -0.0000832300000000 ] - [ 0.0001546600000000, 0.0004604200000000, 0.0002297500000000 ] - [ -0.0001151500000000, 0.0000051000000000, 0.0000492500000000 ] - [ -0.0013313500000000, 0.0000695200000000, -0.0000297000000000 ] - [ 0.0000491200000000, 0.0001188400000000, 0.0000088000000000 ] - [ -0.0000386700000000, -0.0000088100000000, -0.0000136700000000 ] - [ 0.0020648400000000, 0.0021886400000000, -0.0013573200000000 ] - [ 0.0001674400000000, -0.0001180200000000, -0.0000546700000000 ] - [ 0.0001435700000000, -0.0000812800000000, 0.0003623500000000 ] - [ -0.0002364500000000, -0.0002715700000000, -0.0000176600000000 ] - [ 0.0002060500000000, -0.0000619100000000, -0.0002471600000000 ] - [ -0.0001717500000000, 0.0002052300000000, -0.0001561900000000 ] - [ -0.0001559500000000, -0.0002763700000000, -0.0000996000000000 ] - [ -0.0008530000000000, 0.0000401900000000, -0.0003930000000000 ] - [ -0.0001389000000000, 0.0004740400000000, 0.0001824200000000 ] - [ 0.0002244700000000, -0.0000117800000000, 0.0003475800000000 ] - [ -0.0001702600000000, -0.0010788100000000, 0.0014002000000000 ] - [ 0.0015937000000000, -0.0001187300000000, -0.0007550200000000 ] - [ -0.0006010600000000, 0.0015801400000000, -0.0000739200000000 ] - [ 0.0001756000000000, -0.0008152700000000, 0.0000139800000000 ] - [ 0.0010556600000000, -0.0002420300000000, 0.0001744600000000 ] - [ 0.0003694900000000, 0.0002553300000000, -0.0003656400000000 ] - [ -0.0009451700000000, -0.0017527800000000, -0.0002492100000000 ] - [ -0.0005148000000000, 0.0006756700000000, 0.0000363700000000 ] - [ -0.0002289000000000, -0.0006813400000000, -0.0008344400000000 ] - [ 0.0001417500000000, 0.0003599400000000, -0.0007365200000000 ] - [ -0.0009458000000000, 0.0007622000000000, -0.0003710300000000 ] - [ -0.0001356600000000, 0.0001922100000000, 0.0005946100000000 ] - [ -0.0003189500000000, 0.0002315300000000, -0.0007148400000000 ] - [ -0.0007761800000000, -0.0002402300000000, 0.0002485400000000 ] - [ 0.0002071700000000, -0.0008642600000000, -0.0000612700000000 ] - [ 0.0002053900000000, 0.0010860800000000, -0.0000659700000000 ] - [ -0.0010059800000000, 0.0002949800000000, -0.0000761100000000 ] - [ -0.0004148700000000, -0.0006486400000000, 0.0004875900000000 ] - [ 0.0007538700000000, -0.0000020800000000, 0.0003832500000000 ] - [ 0.0002076000000000, 0.0002300800000000, -0.0008479100000000 ] - [ 0.0002824200000000, -0.0000726900000000, 0.0002324200000000 ] - [ 0.0002061100000000, 0.0001723100000000, 0.0007512400000000 ] - [ 0.0001737200000000, 0.0003377500000000, 0.0008826500000000 ] - [ 0.0003020800000000, -0.0005968500000000, -0.0007752100000000 ] - [ -0.0001992000000000, 0.0167137600000000, 0.0040067400000000 ] - [ 0.0005664000000000, 0.0005410100000000, -0.0009090300000000 ] - [ -0.0006838100000000, 0.0006664300000000, 0.0007017400000000 ] - [ 0.0008073500000000, -0.0010020000000000, 0.0010334900000000 ] - [ 0.0005478700000000, 0.0006276400000000, 0.0005881700000000 ] - [ -0.0010068200000000, -0.0004746900000000, 0.0004914000000000 ] - [ 0.0003875100000000, -0.0011684900000000, -0.0005138300000000 ] - [ -0.0008014000000000, 0.0008650400000000, -0.0006664300000000 ] - [ 0.0037923900000000, -0.0355528700000000, -0.0031345000000000 ] - [ -0.0013801200000000, 0.0049119500000000, -0.0037913900000000 ] - [ -0.0038026100000000, 0.0013949100000000, 0.0015345100000000 ] - [ 0.0002866700000000, 0.0002497200000000, 0.0004039100000000 ] - [ -0.0001726600000000, -0.0004334000000000, 0.0002867200000000 ] - [ 0.0001116500000000, -0.0000168200000000, -0.0003686900000000 ] - [ 0.0001497100000000, 0.0000420000000000, -0.0001116600000000 ] - [ 0.0003861900000000, 0.0003850300000000, 0.0002530400000000 ] - [ -0.0002523100000000, 0.0000364300000000, -0.0003916600000000 ] - [ 0.0003510900000000, 0.0003311300000000, 0.0001763100000000 ] - [ -0.0001850800000000, 0.0001138800000000, 0.0001154900000000 ] - [ -0.0003830200000000, 0.0003791300000000, -0.0001799800000000 ] - [ -0.0004260000000000, 0.0002928200000000, 0.0001943300000000 ] - [ 0.0001022600000000, -0.0001030500000000, 0.0004257500000000 ] - [ 0.0004274800000000, 0.0003005900000000, -0.0006508000000000 ] - [ 0.0022356700000000, 0.0009705900000000, -0.0006667600000000 ] - [ 0.0010556700000000, 0.0043829100000000, 0.0022820100000000 ] - [ -0.0003857500000000, 0.0001013100000000, 0.0002668100000000 ] - [ -0.0001912600000000, 0.0003851000000000, 0.0003858400000000 ] - [ -0.0001857600000000, -0.0003759000000000, -0.0000324000000000 ] - [ 0.0000263100000000, 0.0012344400000000, 0.0002143500000000 ] - [ -0.0003056300000000, 0.0003664700000000, -0.0000940700000000 ] - [ 0.0004063700000000, 0.0002878100000000, -0.0000211100000000 ] - [ 0.0002112000000000, -0.0004372500000000, 0.0001655100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010441000000000, -0.0022575900000000, 0.0000402700000000 ] - [ -0.0001176600000000, -0.0004255200000000, -0.0002610500000000 ] - [ 0.0000821200000000, 0.0000299200000000, -0.0000174400000000 ] - [ 0.0013667200000000, -0.0001064700000000, 0.0000738000000000 ] - [ -0.0000156800000000, -0.0000843900000000, 0.0000214400000000 ] - [ 0.0000024100000000, -0.0000251200000000, 0.0000475400000000 ] - [ -0.0020060300000000, -0.0022110300000000, 0.0013082600000000 ] - [ -0.0002018500000000, 0.0001487400000000, 0.0000160500000000 ] - [ 0.0001862400000000, 0.0004139700000000, -0.0000361800000000 ] - [ -0.0001091700000000, -0.0000745000000000, 0.0003637000000000 ] - [ 0.0001376800000000, -0.0002831800000000, -0.0000977600000000 ] - [ -0.0001696200000000, 0.0001357100000000, -0.0001846900000000 ] - [ -0.0001825400000000, -0.0000541200000000, -0.0002339400000000 ] - [ 0.0012115800000000, 0.0002986700000000, 0.0000546700000000 ] - [ -0.0002090300000000, -0.0001243500000000, 0.0001667600000000 ] - [ 0.0001151400000000, -0.0003261800000000, -0.0000086700000000 ] - [ 0.0005546900000000, 0.0005291600000000, 0.0000384200000000 ] - [ -0.0001568800000000, 0.0005000900000000, 0.0002140500000000 ] - [ 0.0000581400000000, -0.0001421700000000, 0.0004541100000000 ] - [ 0.0003651400000000, -0.0006259400000000, 0.0003690000000000 ] - [ 0.0003809200000000, -0.0001369400000000, 0.0003695100000000 ] - [ 0.0001782700000000, 0.0011919600000000, -0.0000170500000000 ] - [ -0.0004982500000000, 0.0013721700000000, -0.0002939700000000 ] - [ -0.0009255400000000, -0.0002936900000000, 0.0005067500000000 ] - [ -0.0003135100000000, -0.0007636000000000, 0.0004538400000000 ] - [ 0.0002408000000000, 0.0001846100000000, -0.0007049700000000 ] - [ 0.0005392800000000, -0.0013191400000000, -0.0010830100000000 ] - [ -0.0002472100000000, 0.0003501000000000, 0.0008474000000000 ] - [ -0.0000615400000000, 0.0003112300000000, -0.0007296100000000 ] - [ -0.0006647000000000, -0.0001420800000000, 0.0002944500000000 ] - [ 0.0003371000000000, -0.0005749200000000, -0.0003181300000000 ] - [ -0.0007500500000000, 0.0003531900000000, -0.0003154300000000 ] - [ -0.0004337200000000, 0.0000855200000000, -0.0004730900000000 ] - [ -0.0001286500000000, -0.0007994100000000, -0.0001048400000000 ] - [ 0.0006907900000000, 0.0003847300000000, 0.0001598900000000 ] - [ 0.0012411800000000, -0.0006111500000000, 0.0003179000000000 ] - [ 0.0002638100000000, 0.0015108700000000, 0.0001471200000000 ] - [ -0.0005843900000000, -0.0007179000000000, 0.0006892100000000 ] - [ 0.0002061100000000, 0.0002092300000000, 0.0005590700000000 ] - [ 0.0000787300000000, 0.0000539600000000, -0.0006673500000000 ] - [ -0.0010093300000000, -0.0190370200000000, -0.0055747700000000 ] - [ 0.0007745400000000, 0.0008009600000000, -0.0004335100000000 ] - [ -0.0006572200000000, 0.0006730100000000, 0.0006379300000000 ] - [ 0.0005319900000000, -0.0003362100000000, 0.0003033500000000 ] - [ 0.0007923100000000, 0.0007142700000000, 0.0007526700000000 ] - [ -0.0003340900000000, -0.0008677900000000, 0.0008495100000000 ] - [ 0.0009559100000000, -0.0001546800000000, -0.0008324000000000 ] - [ -0.0005357600000000, 0.0004720400000000, -0.0006735700000000 ] - [ -0.0032408400000000, 0.0359671900000000, 0.0029369600000000 ] - [ 0.0010429300000000, -0.0042191000000000, 0.0032801200000000 ] - [ 0.0032686900000000, -0.0017685000000000, -0.0007906300000000 ] - [ 0.0002886500000000, 0.0001079100000000, 0.0003512600000000 ] - [ -0.0001853900000000, -0.0003210800000000, 0.0002886400000000 ] - [ 0.0004660300000000, -0.0003421700000000, -0.0003867800000000 ] - [ 0.0002097400000000, -0.0007993000000000, -0.0004661900000000 ] - [ -0.0000254000000000, 0.0003710000000000, 0.0003232400000000 ] - [ -0.0003224700000000, 0.0003239900000000, -0.0003638000000000 ] - [ 0.0004044500000000, 0.0002460600000000, 0.0001819700000000 ] - [ -0.0005718000000000, -0.0006901900000000, 0.0002434900000000 ] - [ -0.0003712600000000, 0.0001955900000000, -0.0001800500000000 ] - [ -0.0003290800000000, 0.0002829200000000, 0.0001627300000000 ] - [ 0.0002563300000000, -0.0006529300000000, 0.0001484900000000 ] - [ 0.0001503200000000, 0.0000570600000000, -0.0001072500000000 ] - [ -0.0028383900000000, -0.0013349000000000, -0.0000839500000000 ] - [ -0.0006811300000000, -0.0035540800000000, -0.0027921900000000 ] - [ -0.0001900100000000, 0.0002589000000000, 0.0004881400000000 ] - [ -0.0001662900000000, 0.0003701300000000, 0.0001901800000000 ] - [ -0.0001726900000000, -0.0003788300000000, -0.0005479200000000 ] - [ 0.0005418000000000, -0.0015641200000000, 0.0005358400000000 ] - [ -0.0004485600000000, -0.0009366600000000, -0.0002630700000000 ] - [ 0.0003480400000000, 0.0002898400000000, -0.0003375700000000 ] - [ 0.0005430400000000, -0.0001377800000000, 0.0001930500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000230300000000, 0.0011016400000000, -0.0000620000000000 ] - [ 0.0000466100000000, 0.0000335300000000, 0.0001501900000000 ] - [ 0.0001961400000000, -0.0000110700000000, 0.0000921800000000 ] - [ -0.0005016400000000, 0.0002775500000000, 0.0001479600000000 ] - [ 0.0000167400000000, -0.0000466500000000, 0.0000658300000000 ] - [ -0.0000833000000000, -0.0001214700000000, -0.0000786100000000 ] - [ -0.0017942700000000, -0.0019194000000000, 0.0010961400000000 ] - [ 0.0003775200000000, 0.0002718300000000, 0.0022048800000000 ] - [ 0.0013110700000000, 0.0009334000000000, 0.0023105900000000 ] - [ 0.0002997700000000, -0.0001070800000000, 0.0006577400000000 ] - [ 0.0001007600000000, -0.0001335300000000, -0.0002415200000000 ] - [ -0.0002808900000000, 0.0001798600000000, -0.0000435000000000 ] - [ 0.0008084800000000, -0.0006506700000000, -0.0004542000000000 ] - [ 0.0025596000000000, -0.0000778900000000, 0.0014137700000000 ] - [ -0.0001798600000000, 0.0000662000000000, 0.0002324200000000 ] - [ 0.0001356500000000, -0.0002576600000000, 0.0001371100000000 ] - [ 0.0000198800000000, -0.0003847300000000, 0.0012355100000000 ] - [ 0.0010119500000000, 0.0000995300000000, -0.0005197100000000 ] - [ -0.0005345700000000, 0.0006114500000000, -0.0000376100000000 ] - [ 0.0001357100000000, -0.0009163400000000, 0.0002824300000000 ] - [ 0.0000013000000000, -0.0000175200000000, 0.0006908700000000 ] - [ 0.0003078700000000, 0.0006367700000000, -0.0003065700000000 ] - [ -0.0005738400000000, 0.0002992000000000, -0.0003136100000000 ] - [ -0.0009988100000000, 0.0004839100000000, 0.0003479400000000 ] - [ -0.0001729500000000, -0.0007666100000000, -0.0001593800000000 ] - [ 0.0001877200000000, 0.0003746700000000, -0.0010553900000000 ] - [ 0.0007539500000000, -0.0004640000000000, -0.0008288100000000 ] - [ -0.0002354900000000, 0.0002589400000000, 0.0005196200000000 ] - [ -0.0001512400000000, 0.0003047700000000, -0.0008210600000000 ] - [ -0.0006353300000000, -0.0002033400000000, 0.0002466900000000 ] - [ 0.0003323200000000, -0.0005804600000000, -0.0000691100000000 ] - [ -0.0002011500000000, 0.0010758100000000, -0.0003041500000000 ] - [ 0.0000797900000000, 0.0012065100000000, -0.0016070900000000 ] - [ 0.0000025800000000, -0.0004583800000000, 0.0003326300000000 ] - [ 0.0007566100000000, 0.0001646900000000, 0.0002576000000000 ] - [ 0.0005099000000000, -0.0006226900000000, 0.0022724200000000 ] - [ 0.0003631400000000, 0.0010818200000000, -0.0002451700000000 ] - [ -0.0001520900000000, -0.0002303500000000, 0.0009873800000000 ] - [ 0.0004559300000000, -0.0004432900000000, 0.0001608900000000 ] - [ 0.0002372300000000, -0.0003331200000000, -0.0005144900000000 ] - [ -0.0003353200000000, 0.0019538400000000, 0.0005538600000000 ] - [ 0.0007283200000000, 0.0006462700000000, -0.0009003300000000 ] - [ -0.0005795400000000, 0.0005849900000000, 0.0005245800000000 ] - [ 0.0007514200000000, -0.0007416000000000, 0.0010071600000000 ] - [ 0.0006678800000000, 0.0006478200000000, 0.0005420600000000 ] - [ -0.0004483100000000, -0.0007576500000000, 0.0008731000000000 ] - [ 0.0005551600000000, -0.0009321100000000, -0.0003984300000000 ] - [ -0.0013471500000000, 0.0009794400000000, -0.0013068400000000 ] - [ -0.0028586800000000, -0.0033650500000000, -0.0153193600000000 ] - [ 0.0003783000000000, -0.0022936800000000, 0.0012951000000000 ] - [ -0.0015029300000000, 0.0003779400000000, 0.0003273900000000 ] - [ 0.0002818100000000, 0.0001894700000000, 0.0004675900000000 ] - [ -0.0001888000000000, -0.0004482100000000, 0.0003575300000000 ] - [ 0.0002588700000000, -0.0001665000000000, -0.0005767100000000 ] - [ 0.0001664000000000, -0.0003148900000000, -0.0001249900000000 ] - [ 0.0000604400000000, 0.0002129700000000, 0.0001446000000000 ] - [ -0.0004950100000000, 0.0000590100000000, -0.0000491500000000 ] - [ 0.0003683000000000, 0.0002848700000000, 0.0002605600000000 ] - [ -0.0003026200000000, -0.0002239600000000, 0.0000379700000000 ] - [ -0.0005440300000000, 0.0002877600000000, 0.0006865700000000 ] - [ -0.0001508700000000, 0.0003042800000000, 0.0006464700000000 ] - [ 0.0001558000000000, -0.0002900100000000, 0.0004087500000000 ] - [ 0.0002110000000000, 0.0001552700000000, -0.0001622800000000 ] - [ -0.0011501100000000, -0.0007759400000000, -0.0004687500000000 ] - [ 0.0007838900000000, 0.0029438400000000, 0.0008723500000000 ] - [ -0.0002993200000000, 0.0002248300000000, 0.0006033100000000 ] - [ -0.0002247600000000, 0.0003259200000000, 0.0002100400000000 ] - [ -0.0001598500000000, -0.0000727700000000, 0.0010999200000000 ] - [ 0.0002951500000000, -0.0001624200000000, 0.0003043400000000 ] - [ -0.0003650500000000, -0.0002033400000000, -0.0002796700000000 ] - [ 0.0004047400000000, 0.0001282600000000, 0.0001184000000000 ] - [ 0.0003950900000000, -0.0002745100000000, 0.0000641000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000188400000000, -0.0011339600000000, 0.0000300900000000 ] - [ -0.0000132700000000, -0.0000018800000000, -0.0001815200000000 ] - [ -0.0002298700000000, 0.0000454200000000, -0.0000611400000000 ] - [ 0.0005415000000000, -0.0003110400000000, -0.0001133400000000 ] - [ 0.0000176000000000, 0.0000830500000000, -0.0000341300000000 ] - [ 0.0000489600000000, 0.0000877200000000, 0.0001108600000000 ] - [ 0.0018440900000000, 0.0018982300000000, -0.0011367700000000 ] - [ -0.0004116000000000, -0.0002364800000000, -0.0021987900000000 ] - [ -0.0009586000000000, -0.0005990300000000, -0.0019557500000000 ] - [ -0.0006456900000000, -0.0002220200000000, -0.0003351500000000 ] - [ 0.0002280400000000, -0.0001965300000000, -0.0000898400000000 ] - [ -0.0000599900000000, 0.0001613000000000, -0.0002978900000000 ] - [ -0.0011364300000000, 0.0003118500000000, 0.0001134200000000 ] - [ -0.0022213000000000, 0.0004202100000000, -0.0017608300000000 ] - [ -0.0001519500000000, 0.0002678000000000, 0.0001000600000000 ] - [ 0.0001994800000000, -0.0000750500000000, 0.0001980300000000 ] - [ 0.0003594500000000, -0.0001609000000000, 0.0002103900000000 ] - [ 0.0004350900000000, 0.0002796600000000, -0.0000279400000000 ] - [ -0.0000109800000000, 0.0008327800000000, 0.0004136600000000 ] - [ 0.0004084500000000, -0.0005289700000000, 0.0000979800000000 ] - [ 0.0014416900000000, -0.0003615400000000, -0.0001483800000000 ] - [ 0.0002381700000000, 0.0008080200000000, -0.0000726700000000 ] - [ -0.0008684800000000, -0.0006831100000000, -0.0002298800000000 ] - [ -0.0004466500000000, -0.0001035400000000, 0.0002002200000000 ] - [ -0.0003727100000000, -0.0006774400000000, -0.0002252700000000 ] - [ 0.0001912100000000, 0.0001705700000000, -0.0003891600000000 ] - [ -0.0011109600000000, -0.0000828700000000, -0.0006076200000000 ] - [ -0.0001457400000000, 0.0002855400000000, 0.0009240600000000 ] - [ -0.0002287800000000, 0.0002404800000000, -0.0006221500000000 ] - [ -0.0008073700000000, -0.0001785500000000, 0.0002964600000000 ] - [ 0.0002109700000000, -0.0008683100000000, -0.0003144800000000 ] - [ -0.0003392300000000, 0.0003716200000000, -0.0000749000000000 ] - [ -0.0015233800000000, -0.0008243000000000, 0.0010347000000000 ] - [ -0.0005457400000000, -0.0009848200000000, 0.0000545600000000 ] - [ 0.0006875800000000, 0.0002169800000000, 0.0002877000000000 ] - [ 0.0010176100000000, 0.0002749900000000, -0.0025120900000000 ] - [ 0.0001819500000000, 0.0003629700000000, 0.0006300400000000 ] - [ -0.0002350700000000, -0.0003127900000000, 0.0004579200000000 ] - [ -0.0000742500000000, 0.0009801900000000, 0.0012864500000000 ] - [ 0.0001458900000000, -0.0002120200000000, -0.0009299100000000 ] - [ -0.0009870600000000, -0.0032885700000000, -0.0018539500000000 ] - [ 0.0006123400000000, 0.0006913400000000, -0.0004399200000000 ] - [ -0.0007595300000000, 0.0007554900000000, 0.0008159400000000 ] - [ 0.0005871200000000, -0.0005980100000000, 0.0003300900000000 ] - [ 0.0006732500000000, 0.0006912400000000, 0.0007987500000000 ] - [ -0.0008964400000000, -0.0005833500000000, 0.0004658600000000 ] - [ 0.0007873800000000, -0.0004107400000000, -0.0009399500000000 ] - [ 0.0000007800000000, 0.0003675600000000, -0.0000273500000000 ] - [ 0.0034439800000000, 0.0027048300000000, 0.0146143300000000 ] - [ -0.0007320600000000, 0.0030296600000000, -0.0018684500000000 ] - [ 0.0009193200000000, -0.0007325900000000, 0.0004338900000000 ] - [ 0.0002945400000000, 0.0001695200000000, 0.0002863000000000 ] - [ -0.0001690300000000, -0.0003064800000000, 0.0002170300000000 ] - [ 0.0003190400000000, -0.0001919300000000, -0.0001766800000000 ] - [ 0.0001920200000000, -0.0004379000000000, -0.0004499400000000 ] - [ 0.0002994000000000, 0.0005430200000000, 0.0004325400000000 ] - [ -0.0000835400000000, 0.0002982300000000, -0.0007016500000000 ] - [ 0.0003860100000000, 0.0002910700000000, 0.0000974500000000 ] - [ -0.0004506800000000, -0.0003521800000000, 0.0003201500000000 ] - [ -0.0002101500000000, 0.0002884100000000, -0.0010495100000000 ] - [ -0.0006053800000000, 0.0002730700000000, -0.0002898600000000 ] - [ 0.0002032700000000, -0.0004655000000000, 0.0001655500000000 ] - [ 0.0003650800000000, 0.0002030600000000, -0.0005920200000000 ] - [ 0.0005872500000000, 0.0004254700000000, -0.0002908900000000 ] - [ -0.0004181000000000, -0.0021547600000000, -0.0014333400000000 ] - [ -0.0002747000000000, 0.0001327600000000, 0.0001480800000000 ] - [ -0.0001333300000000, 0.0004298500000000, 0.0003672700000000 ] - [ -0.0001946600000000, -0.0006907000000000, -0.0016980000000000 ] - [ 0.0002819700000000, -0.0001971200000000, 0.0004517100000000 ] - [ -0.0003889200000000, -0.0003716100000000, -0.0000791700000000 ] - [ 0.0003493100000000, 0.0004445000000000, -0.0004758300000000 ] - [ 0.0003606800000000, -0.0003018800000000, 0.0002945500000000 ]