# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06a029aa-43bc-41e1-8eb3-f72c33c5496a/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 La2O3 / Ia-3 (206) / materials id 2292](https://mdr.nims.go.jp/datasets/9f3efb42-7ad7-4097-be45-99fb98df92ac) ## 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: "Ia-3" number: 206 Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.637700890000000, 5.637700890000000, 5.637700890000000 ] # a - [ 5.637700890000000, -5.637700890000000, 5.637700890000000 ] # b - [ 5.637700890000000, 5.637700890000000, -5.637700890000000 ] # c points: - symbol: O # 1 coordinates: [ 0.489789280000000, 0.758769940000000, 0.026043620000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.267273680000000, 0.741230060000000, 0.231019340000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.010210720000000, 0.036254340000000, 0.268980660000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.463745660000000, 0.473956380000000, 0.232726320000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.473956380000000, 0.232726320000000, 0.463745660000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.026043620000000, 0.489789280000000, 0.758769940000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.741230060000000, 0.231019340000000, 0.267273680000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.268980660000000, 0.010210720000000, 0.036254340000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.758769940000000, 0.026043620000000, 0.489789280000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.231019340000000, 0.267273680000000, 0.741230060000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.036254340000000, 0.268980660000000, 0.010210720000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.232726320000000, 0.463745660000000, 0.473956380000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.510210720000000, 0.241230060000000, 0.973956380000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.732726320000000, 0.258769940000000, 0.768980660000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.989789280000000, 0.963745660000000, 0.731019340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.536254340000000, 0.526043620000000, 0.767273680000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.767273680000000, 0.536254340000000, 0.526043620000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.963745660000000, 0.731019340000000, 0.989789280000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.768980660000000, 0.732726320000000, 0.258769940000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.241230060000000, 0.973956380000000, 0.510210720000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.731019340000000, 0.989789280000000, 0.963745660000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.258769940000000, 0.768980660000000, 0.732726320000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.973956380000000, 0.510210720000000, 0.241230060000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.526043620000000, 0.767273680000000, 0.536254340000000 ] mass: 15.999400 - symbol: La # 25 coordinates: [ 0.721107200000000, 0.471107200000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 26 coordinates: [ 0.750000000000000, 0.778892800000000, 0.028892800000000 ] mass: 138.905470 - symbol: La # 27 coordinates: [ 0.028892800000000, 0.750000000000000, 0.778892800000000 ] mass: 138.905470 - symbol: La # 28 coordinates: [ 0.250000000000000, 0.721107200000000, 0.471107200000000 ] mass: 138.905470 - symbol: La # 29 coordinates: [ 0.471107200000000, 0.250000000000000, 0.721107200000000 ] mass: 138.905470 - symbol: La # 30 coordinates: [ 0.778892800000000, 0.028892800000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 31 coordinates: [ 0.278892800000000, 0.528892800000000, 0.750000000000000 ] mass: 138.905470 - symbol: La # 32 coordinates: [ 0.250000000000000, 0.221107200000000, 0.971107200000000 ] mass: 138.905470 - symbol: La # 33 coordinates: [ 0.971107200000000, 0.250000000000000, 0.221107200000000 ] mass: 138.905470 - symbol: La # 34 coordinates: [ 0.750000000000000, 0.278892800000000, 0.528892800000000 ] mass: 138.905470 - symbol: La # 35 coordinates: [ 0.528892800000000, 0.750000000000000, 0.278892800000000 ] mass: 138.905470 - symbol: La # 36 coordinates: [ 0.221107200000000, 0.971107200000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: La # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 138.905470 - symbol: La # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.088688635625719, 0.088688635625719 ] # a* - [ 0.088688635625719, 0.000000000000000, 0.088688635625719 ] # b* - [ 0.088688635625719, 0.088688635625719, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.275401779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.275401779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.275401779999999 ] # c points: - symbol: O # 1 coordinates: [ 0.647512140000000, 0.378531480000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.852487860000000, 0.378531480000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.647512140000000, 0.621468520000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.621468520000000, 0.611257800000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.611257800000000, 0.852487860000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.111257800000000, 0.647512140000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.378531480000000, 0.888742200000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.388742200000000, 0.647512140000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.378531480000000, 0.111257800000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.888742200000000, 0.852487860000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.621468520000000, 0.388742200000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.852487860000000, 0.621468520000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.852487860000000, 0.121468520000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.647512140000000, 0.121468520000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.852487860000000, 0.878531480000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.878531480000000, 0.888742200000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.647512140000000, 0.878531480000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.878531480000000, 0.111257800000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.611257800000000, 0.647512140000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.121468520000000, 0.388742200000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.111257800000000, 0.852487860000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.121468520000000, 0.611257800000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.388742200000000, 0.852487860000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.888742200000000, 0.647512140000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.147512140000000, 0.878531480000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.352487860000000, 0.878531480000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.147512140000000, 0.121468520000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.121468520000000, 0.111257800000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.111257800000000, 0.352487860000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.611257800000000, 0.147512140000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.878531480000000, 0.388742200000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.888742200000000, 0.147512140000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.878531480000000, 0.611257800000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.388742200000000, 0.352487860000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.121468520000000, 0.888742200000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.352487860000000, 0.121468520000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.352487860000000, 0.621468520000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.147512140000000, 0.621468520000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.352487860000000, 0.378531480000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.378531480000000, 0.388742200000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.147512140000000, 0.378531480000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.378531480000000, 0.611257800000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.111257800000000, 0.147512140000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.621468520000000, 0.888742200000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.611257800000000, 0.352487860000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.621468520000000, 0.111257800000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.888742200000000, 0.352487860000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.388742200000000, 0.147512140000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 24 - symbol: La # 49 coordinates: [ 0.500000000000000, 0.750000000000000, 0.971107200000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 50 coordinates: [ 0.528892800000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 50 - symbol: La # 51 coordinates: [ 0.250000000000000, 0.528892800000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 51 - symbol: La # 52 coordinates: [ 0.971107200000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 52 - symbol: La # 53 coordinates: [ 0.750000000000000, 0.971107200000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.528892800000000 ] mass: 138.905470 reduced_to: 54 - symbol: La # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.528892800000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 56 coordinates: [ 0.971107200000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 56 - symbol: La # 57 coordinates: [ 0.250000000000000, 0.971107200000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 58 coordinates: [ 0.528892800000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 58 - symbol: La # 59 coordinates: [ 0.750000000000000, 0.528892800000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 59 - symbol: La # 60 coordinates: [ 0.000000000000000, 0.250000000000000, 0.971107200000000 ] mass: 138.905470 reduced_to: 60 - symbol: La # 61 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 62 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 62 - symbol: La # 63 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 63 - symbol: La # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 64 - symbol: La # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.471107200000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 66 coordinates: [ 0.028892800000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 50 - symbol: La # 67 coordinates: [ 0.750000000000000, 0.028892800000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 51 - symbol: La # 68 coordinates: [ 0.471107200000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 52 - symbol: La # 69 coordinates: [ 0.250000000000000, 0.471107200000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 70 coordinates: [ 0.000000000000000, 0.750000000000000, 0.028892800000000 ] mass: 138.905470 reduced_to: 54 - symbol: La # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.028892800000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 72 coordinates: [ 0.471107200000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 56 - symbol: La # 73 coordinates: [ 0.750000000000000, 0.471107200000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 74 coordinates: [ 0.028892800000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 58 - symbol: La # 75 coordinates: [ 0.250000000000000, 0.028892800000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 59 - symbol: La # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.471107200000000 ] mass: 138.905470 reduced_to: 60 - symbol: La # 77 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 78 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 62 - symbol: La # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 63 - symbol: La # 80 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 64supercell: lattice: - [ 11.275401779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.275401779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.275401779999999 ] # c points: - symbol: O # 1 coordinates: [ 0.647512140000000, 0.378531480000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.852487860000000, 0.378531480000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.647512140000000, 0.621468520000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.621468520000000, 0.611257800000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.611257800000000, 0.852487860000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.111257800000000, 0.647512140000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.378531480000000, 0.888742200000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.388742200000000, 0.647512140000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.378531480000000, 0.111257800000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.888742200000000, 0.852487860000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.621468520000000, 0.388742200000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.852487860000000, 0.621468520000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.852487860000000, 0.121468520000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.647512140000000, 0.121468520000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.852487860000000, 0.878531480000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.878531480000000, 0.888742200000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.647512140000000, 0.878531480000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.878531480000000, 0.111257800000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.611257800000000, 0.647512140000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.121468520000000, 0.388742200000000, 0.852487860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.111257800000000, 0.852487860000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.121468520000000, 0.611257800000000, 0.647512140000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.388742200000000, 0.852487860000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.888742200000000, 0.647512140000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.147512140000000, 0.878531480000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.352487860000000, 0.878531480000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.147512140000000, 0.121468520000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.121468520000000, 0.111257800000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.111257800000000, 0.352487860000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.611257800000000, 0.147512140000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.878531480000000, 0.388742200000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.888742200000000, 0.147512140000000, 0.121468520000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.878531480000000, 0.611257800000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.388742200000000, 0.352487860000000, 0.878531480000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.121468520000000, 0.888742200000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.352487860000000, 0.121468520000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.352487860000000, 0.621468520000000, 0.888742200000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.147512140000000, 0.621468520000000, 0.111257800000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.352487860000000, 0.378531480000000, 0.611257800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.378531480000000, 0.388742200000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.147512140000000, 0.378531480000000, 0.388742200000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.378531480000000, 0.611257800000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.111257800000000, 0.147512140000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.621468520000000, 0.888742200000000, 0.352487860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.611257800000000, 0.352487860000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.621468520000000, 0.111257800000000, 0.147512140000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.888742200000000, 0.352487860000000, 0.621468520000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.388742200000000, 0.147512140000000, 0.378531480000000 ] mass: 15.999400 reduced_to: 24 - symbol: La # 49 coordinates: [ 0.500000000000000, 0.750000000000000, 0.971107200000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 50 coordinates: [ 0.528892800000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 50 - symbol: La # 51 coordinates: [ 0.250000000000000, 0.528892800000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 51 - symbol: La # 52 coordinates: [ 0.971107200000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 52 - symbol: La # 53 coordinates: [ 0.750000000000000, 0.971107200000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.528892800000000 ] mass: 138.905470 reduced_to: 54 - symbol: La # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.528892800000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 56 coordinates: [ 0.971107200000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 56 - symbol: La # 57 coordinates: [ 0.250000000000000, 0.971107200000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 58 coordinates: [ 0.528892800000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 58 - symbol: La # 59 coordinates: [ 0.750000000000000, 0.528892800000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 59 - symbol: La # 60 coordinates: [ 0.000000000000000, 0.250000000000000, 0.971107200000000 ] mass: 138.905470 reduced_to: 60 - symbol: La # 61 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 62 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 62 - symbol: La # 63 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 63 - symbol: La # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 64 - symbol: La # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.471107200000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 66 coordinates: [ 0.028892800000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 50 - symbol: La # 67 coordinates: [ 0.750000000000000, 0.028892800000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 51 - symbol: La # 68 coordinates: [ 0.471107200000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 52 - symbol: La # 69 coordinates: [ 0.250000000000000, 0.471107200000000, 0.000000000000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 70 coordinates: [ 0.000000000000000, 0.750000000000000, 0.028892800000000 ] mass: 138.905470 reduced_to: 54 - symbol: La # 71 coordinates: [ 0.500000000000000, 0.250000000000000, 0.028892800000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 72 coordinates: [ 0.471107200000000, 0.500000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 56 - symbol: La # 73 coordinates: [ 0.750000000000000, 0.471107200000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 74 coordinates: [ 0.028892800000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 58 - symbol: La # 75 coordinates: [ 0.250000000000000, 0.028892800000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 59 - symbol: La # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.471107200000000 ] mass: 138.905470 reduced_to: 60 - symbol: La # 77 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 78 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 62 - symbol: La # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 63 - symbol: La # 80 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 64displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0631902500000000, -0.0096731900000000, 0.0014699600000000 ] - [ 0.0041657600000000, -0.0026346800000000, -0.0070360000000000 ] - [ -0.0035454800000000, -0.0017537700000000, -0.0020945100000000 ] - [ -0.0059105200000000, 0.0015265600000000, -0.0038892100000000 ] - [ -0.0011644800000000, 0.0001687200000000, -0.0002922300000000 ] - [ 0.0014834200000000, 0.0003696000000000, 0.0002581700000000 ] - [ -0.0000325500000000, 0.0004772600000000, 0.0002974100000000 ] - [ 0.0001740200000000, -0.0002967000000000, -0.0002988800000000 ] - [ 0.0000968100000000, 0.0002855000000000, 0.0003658700000000 ] - [ -0.0003333300000000, -0.0006746200000000, 0.0002970900000000 ] - [ -0.0013536200000000, -0.0002092800000000, 0.0001401500000000 ] - [ -0.0002371100000000, 0.0002171200000000, -0.0007216900000000 ] - [ 0.0043491000000000, -0.0046454600000000, 0.0050072700000000 ] - [ -0.0011329900000000, -0.0000173400000000, 0.0004163700000000 ] - [ -0.0006210600000000, 0.0002754400000000, -0.0000654000000000 ] - [ 0.0002756300000000, 0.0001666600000000, -0.0000235300000000 ] - [ -0.0009408600000000, 0.0006507500000000, 0.0000522100000000 ] - [ -0.0003901200000000, -0.0008096600000000, -0.0005418700000000 ] - [ -0.0067590400000000, -0.0028273000000000, 0.0039501700000000 ] - [ 0.0029033500000000, 0.0002344800000000, 0.0006663900000000 ] - [ 0.0013478600000000, 0.0006531600000000, -0.0001185800000000 ] - [ 0.0014289300000000, 0.0002782600000000, -0.0006544600000000 ] - [ -0.0001338900000000, 0.0006676400000000, 0.0002736300000000 ] - [ 0.0043356700000000, 0.0033442800000000, -0.0037053700000000 ] - [ 0.0006557400000000, 0.0001502700000000, 0.0000046700000000 ] - [ 0.0002651800000000, -0.0001623300000000, -0.0002662000000000 ] - [ 0.0018433400000000, -0.0003415400000000, -0.0001809300000000 ] - [ 0.0023439700000000, 0.0007663900000000, -0.0006707600000000 ] - [ 0.0038820500000000, -0.0001427300000000, 0.0001864400000000 ] - [ -0.0062449800000000, 0.0034293200000000, 0.0050534900000000 ] - [ 0.0030272200000000, 0.0022612400000000, 0.0046063700000000 ] - [ 0.0031804300000000, -0.0046061300000000, -0.0018578000000000 ] - [ 0.0037432200000000, 0.0046645600000000, 0.0034266300000000 ] - [ 0.0042847200000000, -0.0038786000000000, 0.0066931500000000 ] - [ 0.0017964700000000, 0.0000083200000000, -0.0001683700000000 ] - [ 0.0059935400000000, 0.0063034900000000, -0.0045705800000000 ] - [ -0.0003223200000000, -0.0013375900000000, 0.0007325800000000 ] - [ 0.0023448400000000, -0.0008337300000000, -0.0003726900000000 ] - [ -0.0000342400000000, -0.0000998200000000, 0.0003763500000000 ] - [ 0.0144644300000000, -0.0012865200000000, -0.0027695100000000 ] - [ 0.0023938300000000, -0.0002644500000000, -0.0006905700000000 ] - [ 0.0048876100000000, -0.0037715000000000, -0.0033575100000000 ] - [ 0.0012900200000000, -0.0000246900000000, 0.0006870100000000 ] - [ -0.0014039100000000, 0.0000880900000000, -0.0003004200000000 ] - [ -0.0070869500000000, 0.0046919200000000, -0.0022238000000000 ] - [ -0.0084406000000000, 0.0010476700000000, -0.0046885600000000 ] - [ -0.0005210000000000, -0.0002983300000000, -0.0001481000000000 ] - [ -0.0002217500000000, 0.0005398300000000, -0.0012431100000000 ] - [ 0.0017441300000000, -0.0001191100000000, -0.0012870400000000 ] - [ 0.0136301800000000, 0.0025618200000000, 0.0020802900000000 ] - [ -0.0018970400000000, -0.0000720200000000, 0.0011900900000000 ] - [ -0.0026925000000000, -0.0002641200000000, 0.0020716400000000 ] - [ 0.0017685300000000, 0.0012582000000000, -0.0009700200000000 ] - [ 0.0011090300000000, -0.0001843100000000, 0.0005892700000000 ] - [ -0.0008402000000000, -0.0000785800000000, 0.0000707200000000 ] - [ -0.0021904800000000, 0.0018364500000000, -0.0001005200000000 ] - [ -0.0024997100000000, -0.0022704200000000, -0.0014833100000000 ] - [ 0.0004077900000000, -0.0016710100000000, -0.0013948700000000 ] - [ 0.0132845500000000, 0.0033105600000000, -0.0025326100000000 ] - [ -0.0060866900000000, 0.0016432000000000, 0.0016280500000000 ] - [ -0.0011956300000000, 0.0002726800000000, -0.0003091600000000 ] - [ 0.0029416000000000, -0.0009077600000000, -0.0017945800000000 ] - [ 0.0037924700000000, 0.0028434200000000, 0.0009326300000000 ] - [ 0.0011095300000000, -0.0018545100000000, 0.0014453600000000 ] - [ -0.0031743600000000, 0.0002271800000000, -0.0012277700000000 ] - [ -0.0007591400000000, -0.0001315200000000, -0.0000305200000000 ] - [ 0.0034097600000000, 0.0008054900000000, 0.0018653600000000 ] - [ 0.0017310200000000, -0.0019193700000000, 0.0015531500000000 ] - [ -0.0059302500000000, 0.0027517300000000, -0.0023434900000000 ] - [ -0.0029395300000000, -0.0018436900000000, -0.0001974700000000 ] - [ 0.0185574500000000, 0.0025647200000000, 0.0056239700000000 ] - [ 0.0023499900000000, 0.0027529400000000, -0.0018799100000000 ] - [ 0.0028755500000000, -0.0012383600000000, -0.0007690600000000 ] - [ -0.0055355500000000, -0.0004874400000000, -0.0008493500000000 ] - [ -0.0011595200000000, -0.0000898800000000, 0.0004270500000000 ] - [ 0.0009949600000000, 0.0012775000000000, 0.0009812300000000 ] - [ 0.0107065600000000, -0.0017265400000000, 0.0028776000000000 ] - [ -0.0027542000000000, -0.0012872000000000, -0.0017026300000000 ] - [ -0.0019753400000000, 0.0009102000000000, -0.0006412400000000 ] - [ -0.0057190200000000, -0.0015468100000000, 0.0041663900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0639188700000000, 0.0099657800000000, -0.0013424800000000 ] - [ -0.0041819500000000, 0.0026718300000000, 0.0069644200000000 ] - [ 0.0035507700000000, 0.0017180000000000, 0.0020420700000000 ] - [ 0.0058684700000000, -0.0014866900000000, 0.0038902700000000 ] - [ 0.0012112000000000, -0.0001708600000000, 0.0002586000000000 ] - [ -0.0014358900000000, -0.0003655000000000, -0.0002221400000000 ] - [ 0.0000700300000000, -0.0005279500000000, -0.0002965400000000 ] - [ -0.0002175000000000, 0.0002979600000000, 0.0002639100000000 ] - [ -0.0000601200000000, -0.0002402000000000, -0.0003699800000000 ] - [ 0.0002824400000000, 0.0006721300000000, -0.0002658200000000 ] - [ 0.0013218100000000, 0.0001654600000000, -0.0001441700000000 ] - [ 0.0002340800000000, -0.0002494800000000, 0.0007676200000000 ] - [ -0.0043479100000000, 0.0046188700000000, -0.0050600700000000 ] - [ 0.0011327100000000, -0.0000152500000000, -0.0003737700000000 ] - [ 0.0006160600000000, -0.0002454100000000, 0.0001125900000000 ] - [ -0.0002467100000000, -0.0002131100000000, 0.0000244300000000 ] - [ 0.0009395000000000, -0.0006226000000000, -0.0000965000000000 ] - [ 0.0004195500000000, 0.0008531100000000, 0.0005409300000000 ] - [ 0.0068129100000000, 0.0027606400000000, -0.0039875600000000 ] - [ -0.0029428400000000, -0.0002807600000000, -0.0006734500000000 ] - [ -0.0013048300000000, -0.0006549900000000, 0.0001506500000000 ] - [ -0.0014621200000000, -0.0002328200000000, 0.0006536900000000 ] - [ 0.0000954300000000, -0.0006725600000000, -0.0003058900000000 ] - [ -0.0043931400000000, -0.0033569500000000, 0.0037530700000000 ] - [ -0.0006557800000000, -0.0001196600000000, 0.0000415100000000 ] - [ -0.0002617600000000, 0.0001940700000000, 0.0002205900000000 ] - [ -0.0018462200000000, 0.0003045600000000, 0.0001323100000000 ] - [ -0.0023809400000000, -0.0007264400000000, 0.0006752400000000 ] - [ -0.0038427000000000, 0.0001420200000000, -0.0002201500000000 ] - [ 0.0063320500000000, -0.0034295100000000, -0.0050311600000000 ] - [ -0.0030018400000000, -0.0023064400000000, -0.0045858500000000 ] - [ -0.0032288400000000, 0.0045856400000000, 0.0018290300000000 ] - [ -0.0037219100000000, -0.0045998000000000, -0.0034324900000000 ] - [ -0.0043394000000000, 0.0039008100000000, -0.0066945200000000 ] - [ -0.0018299600000000, -0.0000569800000000, 0.0001704000000000 ] - [ -0.0060090600000000, -0.0063664000000000, 0.0046333900000000 ] - [ 0.0003314000000000, 0.0013135700000000, -0.0007810800000000 ] - [ -0.0023493500000000, 0.0008090800000000, 0.0004212500000000 ] - [ 0.0000395800000000, 0.0001337300000000, -0.0003344300000000 ] - [ -0.0146305100000000, 0.0012663200000000, 0.0028189700000000 ] - [ -0.0023971700000000, 0.0003007500000000, 0.0006519700000000 ] - [ -0.0048381200000000, 0.0038040800000000, 0.0033444100000000 ] - [ -0.0012453700000000, 0.0000233000000000, -0.0007196400000000 ] - [ 0.0013734300000000, -0.0001354900000000, 0.0002978600000000 ] - [ 0.0071375000000000, -0.0046832100000000, 0.0021967300000000 ] - [ 0.0084335500000000, -0.0009492700000000, 0.0046873400000000 ] - [ 0.0004727700000000, 0.0003004800000000, 0.0001155500000000 ] - [ 0.0001842600000000, -0.0005437900000000, 0.0012825100000000 ] - [ -0.0017632600000000, 0.0001273000000000, 0.0011658000000000 ] - [ -0.0138069900000000, -0.0022990600000000, -0.0017630100000000 ] - [ 0.0018872900000000, 0.0001712400000000, -0.0011907000000000 ] - [ 0.0025905000000000, 0.0002579900000000, -0.0020731400000000 ] - [ -0.0017653600000000, -0.0013645400000000, 0.0009709600000000 ] - [ -0.0011206100000000, 0.0001761900000000, -0.0004745700000000 ] - [ 0.0008472300000000, 0.0000789900000000, 0.0000375900000000 ] - [ 0.0020859200000000, -0.0018292900000000, 0.0001005400000000 ] - [ 0.0025035800000000, 0.0021765700000000, 0.0014850400000000 ] - [ -0.0002996100000000, 0.0016763900000000, 0.0014002300000000 ] - [ -0.0130813100000000, -0.0028349600000000, 0.0022702800000000 ] - [ 0.0060801400000000, -0.0016315700000000, -0.0017176200000000 ] - [ 0.0011932000000000, -0.0002714400000000, 0.0003070600000000 ] - [ -0.0029243400000000, 0.0009166800000000, 0.0018026000000000 ] - [ -0.0037849000000000, -0.0028517300000000, -0.0009392900000000 ] - [ -0.0011081500000000, 0.0018585200000000, -0.0014454100000000 ] - [ 0.0031805800000000, -0.0002257900000000, 0.0011156200000000 ] - [ 0.0008709100000000, 0.0001358100000000, 0.0000333500000000 ] - [ -0.0033957900000000, -0.0006994400000000, -0.0018767100000000 ] - [ -0.0018567900000000, 0.0019262700000000, -0.0015537700000000 ] - [ 0.0059463800000000, -0.0028827800000000, 0.0023682700000000 ] - [ 0.0029437600000000, 0.0018448800000000, 0.0003055300000000 ] - [ -0.0192250000000000, -0.0031627300000000, -0.0059163700000000 ] - [ -0.0024726200000000, -0.0027592700000000, 0.0018822400000000 ] - [ -0.0028628000000000, 0.0011313500000000, 0.0007749300000000 ] - [ 0.0056380300000000, 0.0004702400000000, 0.0008380900000000 ] - [ 0.0011529700000000, 0.0002004500000000, -0.0004277900000000 ] - [ -0.0009925300000000, -0.0012746500000000, -0.0010804900000000 ] - [ -0.0105243500000000, 0.0014426500000000, -0.0025632300000000 ] - [ 0.0027570900000000, 0.0012883500000000, 0.0017159600000000 ] - [ 0.0019670500000000, -0.0009104900000000, 0.0006340900000000 ] - [ 0.0057333300000000, 0.0015678100000000, -0.0041896800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0098243400000000, -0.0812595900000000, 0.0100644700000000 ] - [ 0.0026436000000000, -0.0072086400000000, -0.0028398600000000 ] - [ 0.0017305400000000, 0.0013560100000000, 0.0038661500000000 ] - [ -0.0048726500000000, 0.0030555600000000, -0.0067049200000000 ] - [ -0.0002465000000000, 0.0018163900000000, -0.0000579400000000 ] - [ -0.0002400700000000, 0.0000741200000000, 0.0002495600000000 ] - [ -0.0003274000000000, 0.0018108900000000, -0.0002809800000000 ] - [ -0.0001949400000000, -0.0000555200000000, 0.0003259400000000 ] - [ 0.0002491100000000, 0.0001144300000000, 0.0002365400000000 ] - [ 0.0009189800000000, 0.0023670500000000, 0.0004730300000000 ] - [ -0.0000901600000000, -0.0012322400000000, -0.0002071100000000 ] - [ 0.0002359000000000, -0.0004053600000000, -0.0008313900000000 ] - [ -0.0046320300000000, 0.0053773300000000, -0.0059911900000000 ] - [ -0.0000010600000000, 0.0000493400000000, 0.0001989500000000 ] - [ -0.0002532900000000, 0.0037166500000000, -0.0005253400000000 ] - [ 0.0002478400000000, 0.0013562100000000, -0.0007055600000000 ] - [ 0.0006342500000000, 0.0035198600000000, 0.0003443100000000 ] - [ -0.0011704900000000, -0.0004271700000000, 0.0012621300000000 ] - [ -0.0028192800000000, 0.0146493000000000, 0.0015188300000000 ] - [ 0.0008367100000000, -0.0011159800000000, 0.0002938200000000 ] - [ 0.0008939200000000, 0.0014493200000000, -0.0002257600000000 ] - [ 0.0002253700000000, 0.0002301100000000, -0.0001377700000000 ] - [ -0.0005687300000000, 0.0029263200000000, 0.0008352400000000 ] - [ 0.0067744100000000, 0.0048736900000000, -0.0059378300000000 ] - [ 0.0001325900000000, 0.0008597300000000, -0.0001445900000000 ] - [ 0.0001779900000000, 0.0020274900000000, -0.0006801200000000 ] - [ 0.0003188800000000, 0.0002162800000000, 0.0002896200000000 ] - [ -0.0004682800000000, 0.0000680900000000, -0.0002799300000000 ] - [ 0.0002891900000000, -0.0013357500000000, -0.0000901900000000 ] - [ -0.0028623100000000, 0.0037356300000000, 0.0063667700000000 ] - [ -0.0024205000000000, -0.0051742800000000, -0.0018477300000000 ] - [ -0.0051839200000000, 0.0030180300000000, 0.0024146300000000 ] - [ 0.0063863700000000, 0.0034638600000000, 0.0050500600000000 ] - [ 0.0030892400000000, -0.0058782500000000, 0.0048645600000000 ] - [ -0.0000564300000000, 0.0017912100000000, 0.0002747800000000 ] - [ 0.0063344000000000, 0.0044295100000000, -0.0039717500000000 ] - [ -0.0013280800000000, -0.0008907800000000, -0.0004957500000000 ] - [ 0.0008210600000000, -0.0006198600000000, -0.0000105200000000 ] - [ 0.0001217100000000, -0.0011545400000000, 0.0003532500000000 ] - [ -0.0014711800000000, -0.0080751500000000, -0.0039755500000000 ] - [ -0.0002849600000000, -0.0015114300000000, -0.0000473000000000 ] - [ -0.0059196100000000, 0.0042704800000000, 0.0037253200000000 ] - [ 0.0000022800000000, 0.0002608400000000, -0.0002472900000000 ] - [ -0.0007713900000000, 0.0030245400000000, -0.0001238500000000 ] - [ 0.0048706400000000, -0.0084275600000000, -0.0016148600000000 ] - [ 0.0015700400000000, 0.0145458000000000, -0.0021930100000000 ] - [ -0.0002709700000000, -0.0013860800000000, -0.0007727000000000 ] - [ 0.0005218900000000, -0.0004005400000000, -0.0011715200000000 ] - [ 0.0042553400000000, -0.0054221800000000, 0.0026344700000000 ] - [ 0.0015331000000000, 0.0132219900000000, -0.0027555800000000 ] - [ 0.0009492800000000, 0.0015749300000000, -0.0010430200000000 ] - [ -0.0015252200000000, 0.0021834000000000, 0.0019602000000000 ] - [ -0.0006844000000000, -0.0027273500000000, 0.0013653100000000 ] - [ -0.0002868400000000, 0.0010129400000000, 0.0007236700000000 ] - [ -0.0001780500000000, -0.0009088300000000, 0.0002018700000000 ] - [ 0.0013225400000000, -0.0035726300000000, -0.0000728600000000 ] - [ -0.0013322100000000, -0.0029410300000000, -0.0012918000000000 ] - [ -0.0004395400000000, -0.0031516600000000, -0.0015673600000000 ] - [ 0.0009265900000000, 0.0163108600000000, -0.0015096300000000 ] - [ 0.0008495700000000, 0.0028305200000000, -0.0022273300000000 ] - [ 0.0000087500000000, -0.0009026800000000, 0.0000591700000000 ] - [ -0.0024655400000000, -0.0069343900000000, -0.0039092100000000 ] - [ 0.0024412100000000, 0.0031072300000000, -0.0014499200000000 ] - [ 0.0002484300000000, -0.0034555300000000, 0.0026470200000000 ] - [ 0.0014739700000000, 0.0014651800000000, 0.0011937000000000 ] - [ 0.0002660000000000, -0.0015014000000000, -0.0001567000000000 ] - [ 0.0034921200000000, -0.0068288500000000, -0.0036049300000000 ] - [ -0.0026516500000000, -0.0057064300000000, 0.0035832300000000 ] - [ -0.0005456300000000, 0.0021750000000000, 0.0008701600000000 ] - [ -0.0027831300000000, -0.0034723200000000, -0.0005946600000000 ] - [ 0.0016084000000000, 0.0184658700000000, 0.0044844200000000 ] - [ 0.0024532600000000, 0.0036820300000000, 0.0010108400000000 ] - [ -0.0009149200000000, 0.0027789700000000, -0.0000896600000000 ] - [ -0.0015009200000000, 0.0032399500000000, -0.0020929400000000 ] - [ -0.0001078200000000, -0.0009712400000000, 0.0004558100000000 ] - [ 0.0001249000000000, -0.0025722500000000, -0.0012271900000000 ] - [ 0.0012891400000000, 0.0145985900000000, 0.0008397700000000 ] - [ -0.0012155300000000, 0.0001578600000000, -0.0010904300000000 ] - [ 0.0009798500000000, -0.0021430500000000, 0.0007811200000000 ] - [ -0.0013394100000000, 0.0025111600000000, 0.0009768200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0098098300000000, 0.0811445700000000, -0.0099260300000000 ] - [ -0.0026671800000000, 0.0072116600000000, 0.0028214800000000 ] - [ -0.0017358000000000, -0.0014043600000000, -0.0039046200000000 ] - [ 0.0048222000000000, -0.0030111300000000, 0.0066785500000000 ] - [ 0.0002922100000000, -0.0018146100000000, 0.0000228300000000 ] - [ 0.0002855000000000, -0.0000779400000000, -0.0002162100000000 ] - [ 0.0003559000000000, -0.0018533700000000, 0.0002768900000000 ] - [ 0.0001487600000000, 0.0000519500000000, -0.0003588600000000 ] - [ -0.0002165700000000, -0.0000632300000000, -0.0002394700000000 ] - [ -0.0009589800000000, -0.0023622900000000, -0.0004350200000000 ] - [ 0.0000582500000000, 0.0011852700000000, 0.0002034500000000 ] - [ -0.0002358100000000, 0.0003662800000000, 0.0008723300000000 ] - [ 0.0046290300000000, -0.0054104700000000, 0.0059425700000000 ] - [ 0.0000008300000000, -0.0000762800000000, -0.0001552800000000 ] - [ 0.0002627500000000, -0.0036813800000000, 0.0005726000000000 ] - [ -0.0002138900000000, -0.0013998700000000, 0.0007050300000000 ] - [ -0.0006334400000000, -0.0034837400000000, -0.0003991600000000 ] - [ 0.0012089300000000, 0.0004819200000000, -0.0012673500000000 ] - [ 0.0028140800000000, -0.0144412500000000, -0.0015251400000000 ] - [ -0.0008685600000000, 0.0010708800000000, -0.0002905700000000 ] - [ -0.0008472900000000, -0.0014464600000000, 0.0002575700000000 ] - [ -0.0002588900000000, -0.0001888800000000, 0.0001366800000000 ] - [ 0.0005110500000000, -0.0029247200000000, -0.0008679100000000 ] - [ -0.0067881900000000, -0.0048485500000000, 0.0059455400000000 ] - [ -0.0001329700000000, -0.0008262800000000, 0.0001908800000000 ] - [ -0.0001826900000000, -0.0019974300000000, 0.0006413600000000 ] - [ -0.0003227200000000, -0.0002445200000000, -0.0003367500000000 ] - [ 0.0004386700000000, -0.0000162900000000, 0.0002786700000000 ] - [ -0.0002413400000000, 0.0013354300000000, 0.0000581700000000 ] - [ 0.0029103500000000, -0.0037252100000000, -0.0063473600000000 ] - [ 0.0024414000000000, 0.0051380500000000, 0.0018343000000000 ] - [ 0.0051493900000000, -0.0030059700000000, -0.0024476500000000 ] - [ -0.0063260900000000, -0.0034221700000000, -0.0050304300000000 ] - [ -0.0031287400000000, 0.0058959400000000, -0.0048310200000000 ] - [ 0.0000234400000000, -0.0018364500000000, -0.0002721900000000 ] - [ -0.0063408000000000, -0.0044519300000000, 0.0040158100000000 ] - [ 0.0013195200000000, 0.0008455800000000, 0.0004491500000000 ] - [ -0.0008173300000000, 0.0005787700000000, 0.0000563000000000 ] - [ -0.0001184000000000, 0.0011855700000000, -0.0003081200000000 ] - [ 0.0015716400000000, 0.0080340100000000, 0.0039659500000000 ] - [ 0.0002847800000000, 0.0015418400000000, -0.0000003400000000 ] - [ 0.0059635000000000, -0.0042341300000000, -0.0037360700000000 ] - [ 0.0000429300000000, -0.0002569000000000, 0.0002139500000000 ] - [ 0.0007406200000000, -0.0030708700000000, 0.0001361000000000 ] - [ -0.0048206100000000, 0.0084415800000000, 0.0015910600000000 ] - [ -0.0016355700000000, -0.0146997700000000, 0.0022331100000000 ] - [ 0.0002241100000000, 0.0013862900000000, 0.0007397300000000 ] - [ -0.0005724600000000, 0.0004128400000000, 0.0012096300000000 ] - [ -0.0042312100000000, 0.0054147900000000, -0.0027131200000000 ] - [ -0.0016792800000000, -0.0129135700000000, 0.0030633600000000 ] - [ -0.0009558000000000, -0.0014676000000000, 0.0010476500000000 ] - [ 0.0014191800000000, -0.0021697700000000, -0.0019627300000000 ] - [ 0.0006823500000000, 0.0026128300000000, -0.0013702800000000 ] - [ 0.0002766100000000, -0.0010240000000000, -0.0006099100000000 ] - [ 0.0001751800000000, 0.0009103400000000, -0.0000963900000000 ] - [ -0.0014359300000000, 0.0035652000000000, 0.0000673700000000 ] - [ 0.0013379300000000, 0.0028299700000000, 0.0012917900000000 ] - [ 0.0005515100000000, 0.0031449400000000, 0.0015780900000000 ] - [ -0.0004613900000000, -0.0155613800000000, 0.0009894600000000 ] - [ -0.0008373800000000, -0.0028501100000000, 0.0021155000000000 ] - [ -0.0000076500000000, 0.0009057700000000, -0.0000570300000000 ] - [ 0.0024425900000000, 0.0069225100000000, 0.0038810400000000 ] - [ -0.0024397400000000, -0.0031254000000000, 0.0014379200000000 ] - [ -0.0002509300000000, 0.0034569800000000, -0.0026338700000000 ] - [ -0.0014685900000000, -0.0014676300000000, -0.0012975800000000 ] - [ -0.0001606300000000, 0.0014991100000000, 0.0001600500000000 ] - [ -0.0035159700000000, 0.0069426800000000, 0.0036294500000000 ] - [ 0.0025719600000000, 0.0057124200000000, -0.0036021900000000 ] - [ 0.0005296900000000, -0.0022690400000000, -0.0008888900000000 ] - [ 0.0027716700000000, 0.0034733900000000, 0.0006994800000000 ] - [ -0.0021359900000000, -0.0189310400000000, -0.0046624600000000 ] - [ -0.0025599000000000, -0.0036661400000000, -0.0010147400000000 ] - [ 0.0009184900000000, -0.0028708200000000, 0.0001023100000000 ] - [ 0.0016116100000000, -0.0032205300000000, 0.0020933600000000 ] - [ 0.0001068600000000, 0.0010764500000000, -0.0004565600000000 ] - [ -0.0001151900000000, 0.0025799300000000, 0.0011201000000000 ] - [ -0.0009541300000000, -0.0149970900000000, -0.0004013500000000 ] - [ 0.0012136300000000, -0.0001657200000000, 0.0010902700000000 ] - [ -0.0009785200000000, 0.0021522200000000, -0.0007901200000000 ] - [ 0.0013335900000000, -0.0025316700000000, -0.0009641300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013631500000000, 0.0099892200000000, -0.0637968400000000 ] - [ -0.0069789000000000, 0.0028423900000000, 0.0053068700000000 ] - [ 0.0020673000000000, 0.0038819900000000, 0.0021864100000000 ] - [ 0.0030983800000000, -0.0037623400000000, 0.0043120200000000 ] - [ 0.0001402700000000, 0.0000337800000000, 0.0018007300000000 ] - [ -0.0004964800000000, 0.0002608400000000, 0.0001006800000000 ] - [ 0.0001854200000000, 0.0001622500000000, 0.0002014400000000 ] - [ 0.0001632200000000, -0.0005025700000000, 0.0018197300000000 ] - [ -0.0002533500000000, -0.0004999100000000, 0.0014606400000000 ] - [ 0.0000981400000000, -0.0007450000000000, 0.0000510900000000 ] - [ -0.0002788000000000, -0.0000572000000000, 0.0038645100000000 ] - [ 0.0007475900000000, 0.0008426800000000, 0.0023660400000000 ] - [ 0.0050383000000000, -0.0059851100000000, 0.0063181200000000 ] - [ 0.0003959900000000, -0.0001956900000000, 0.0023229000000000 ] - [ 0.0000901800000000, -0.0005367000000000, -0.0010577200000000 ] - [ -0.0000069300000000, -0.0007014200000000, 0.0012677000000000 ] - [ -0.0000762100000000, -0.0003593900000000, -0.0003069900000000 ] - [ -0.0005337200000000, 0.0010141000000000, -0.0001986700000000 ] - [ 0.0041261200000000, 0.0012527500000000, -0.0080715300000000 ] - [ -0.0005500600000000, 0.0001501100000000, -0.0001095100000000 ] - [ -0.0001248500000000, -0.0002533600000000, 0.0002240900000000 ] - [ -0.0008829700000000, -0.0001238100000000, 0.0013244700000000 ] - [ 0.0001522300000000, 0.0002604300000000, -0.0011063400000000 ] - [ -0.0049893500000000, -0.0037902300000000, 0.0042670100000000 ] - [ -0.0000185300000000, -0.0001563300000000, 0.0006407300000000 ] - [ -0.0002415300000000, 0.0006765200000000, -0.0002338100000000 ] - [ 0.0001557300000000, 0.0002993000000000, 0.0003193900000000 ] - [ 0.0009286600000000, -0.0000976700000000, -0.0003093600000000 ] - [ 0.0000604400000000, -0.0001874300000000, -0.0012217700000000 ] - [ -0.0013768400000000, 0.0046237400000000, 0.0034660100000000 ] - [ 0.0051897900000000, 0.0032944800000000, 0.0032024300000000 ] - [ 0.0032895200000000, -0.0022839400000000, -0.0051788600000000 ] - [ -0.0028736200000000, -0.0013725500000000, -0.0062809400000000 ] - [ 0.0037697100000000, -0.0015181800000000, 0.0030545100000000 ] - [ 0.0002576900000000, -0.0001399300000000, -0.0011894700000000 ] - [ 0.0046076300000000, 0.0039819800000000, -0.0049317500000000 ] - [ 0.0007576600000000, -0.0004861500000000, 0.0000161200000000 ] - [ -0.0003985800000000, 0.0000197300000000, -0.0011258000000000 ] - [ -0.0003560400000000, 0.0003454000000000, 0.0020245500000000 ] - [ -0.0027766500000000, -0.0041305000000000, -0.0068007800000000 ] - [ 0.0006709200000000, 0.0000344200000000, -0.0005936100000000 ] - [ -0.0067776200000000, 0.0049934000000000, 0.0043693700000000 ] - [ 0.0007026700000000, -0.0001922000000000, 0.0013666800000000 ] - [ -0.0002602900000000, 0.0001290300000000, -0.0004999300000000 ] - [ -0.0025324500000000, -0.0010089700000000, 0.0147422700000000 ] - [ -0.0048646100000000, -0.0024839600000000, -0.0071307800000000 ] - [ 0.0001292600000000, 0.0001136600000000, 0.0030359900000000 ] - [ -0.0010204000000000, -0.0008370000000000, -0.0004485800000000 ] - [ -0.0011144400000000, 0.0014344900000000, 0.0017040000000000 ] - [ 0.0009137700000000, -0.0037010800000000, 0.0133960200000000 ] - [ 0.0012556900000000, 0.0003253600000000, -0.0023362500000000 ] - [ 0.0016099200000000, 0.0002845400000000, -0.0036521700000000 ] - [ 0.0010171400000000, 0.0017950500000000, -0.0021228600000000 ] - [ 0.0028782000000000, 0.0025877500000000, -0.0048011400000000 ] - [ -0.0001589300000000, 0.0000267200000000, -0.0009777800000000 ] - [ -0.0015085800000000, 0.0021045600000000, 0.0013652300000000 ] - [ -0.0008843600000000, -0.0013342100000000, -0.0000014700000000 ] - [ -0.0003275800000000, -0.0010113900000000, -0.0022495000000000 ] - [ -0.0023440600000000, -0.0030742900000000, 0.0132043700000000 ] - [ 0.0016921300000000, -0.0026672400000000, 0.0026202300000000 ] - [ -0.0000946800000000, 0.0000625600000000, -0.0009522200000000 ] - [ -0.0017187700000000, -0.0005017400000000, 0.0025500900000000 ] - [ 0.0005611200000000, -0.0017614600000000, -0.0065355800000000 ] - [ 0.0002287300000000, 0.0021364700000000, -0.0030609500000000 ] - [ -0.0025736500000000, -0.0000536800000000, -0.0024400700000000 ] - [ 0.0001676200000000, 0.0000609600000000, -0.0010556700000000 ] - [ 0.0016650400000000, -0.0010237800000000, 0.0030946900000000 ] - [ 0.0016744000000000, 0.0000163100000000, 0.0016267400000000 ] - [ -0.0008654700000000, 0.0005792400000000, 0.0023422300000000 ] - [ 0.0014494500000000, 0.0016160300000000, 0.0015554100000000 ] - [ 0.0031633800000000, 0.0024978000000000, 0.0174505200000000 ] - [ -0.0020110000000000, 0.0005535000000000, -0.0050469200000000 ] - [ -0.0026433500000000, -0.0023565800000000, -0.0065861300000000 ] - [ -0.0010049100000000, -0.0021243300000000, 0.0026648400000000 ] - [ 0.0000557400000000, 0.0001985600000000, -0.0008208500000000 ] - [ 0.0001216400000000, -0.0020064200000000, -0.0021484200000000 ] - [ -0.0008948400000000, -0.0004448200000000, 0.0149162900000000 ] - [ -0.0008674000000000, -0.0009867700000000, -0.0023303500000000 ] - [ 0.0012703300000000, -0.0014216600000000, 0.0018849600000000 ] - [ -0.0002294600000000, 0.0013948600000000, 0.0019032300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014526700000000, -0.0100063100000000, 0.0631185600000000 ] - [ 0.0070202300000000, -0.0028142200000000, -0.0053541300000000 ] - [ -0.0020678900000000, -0.0038952600000000, -0.0022387200000000 ] - [ -0.0031251000000000, 0.0038304700000000, -0.0043130400000000 ] - [ -0.0000906000000000, -0.0000321600000000, -0.0018332800000000 ] - [ 0.0005450200000000, -0.0002626800000000, -0.0000710700000000 ] - [ -0.0001537600000000, -0.0002138700000000, -0.0001929900000000 ] - [ -0.0002141300000000, 0.0005036800000000, -0.0018508700000000 ] - [ 0.0002784000000000, 0.0005425300000000, -0.0014577600000000 ] - [ -0.0001485900000000, 0.0007470200000000, -0.0000248600000000 ] - [ 0.0002454500000000, 0.0000112900000000, -0.0038590200000000 ] - [ -0.0007423500000000, -0.0008672100000000, -0.0023122300000000 ] - [ -0.0050307200000000, 0.0059420300000000, -0.0063501000000000 ] - [ -0.0003936400000000, 0.0001536600000000, -0.0022699900000000 ] - [ -0.0000895400000000, 0.0005686500000000, 0.0011073200000000 ] - [ 0.0000397600000000, 0.0006536900000000, -0.0012672600000000 ] - [ 0.0000729500000000, 0.0003920800000000, 0.0002622200000000 ] - [ 0.0005671500000000, -0.0009686700000000, 0.0002064300000000 ] - [ -0.0040694500000000, -0.0012995400000000, 0.0080318200000000 ] - [ 0.0005237700000000, -0.0001993900000000, 0.0001175700000000 ] - [ 0.0001745100000000, 0.0002560500000000, -0.0001881100000000 ] - [ 0.0008518600000000, 0.0001757700000000, -0.0013265000000000 ] - [ -0.0001984100000000, -0.0002557700000000, 0.0010744300000000 ] - [ 0.0049374400000000, 0.0037853200000000, -0.0042329400000000 ] - [ 0.0000183100000000, 0.0001870800000000, -0.0005893300000000 ] - [ 0.0002440000000000, -0.0006397800000000, 0.0001801100000000 ] - [ -0.0001575700000000, -0.0003338600000000, -0.0003664300000000 ] - [ -0.0009567700000000, 0.0001489200000000, 0.0003054800000000 ] - [ -0.0000078300000000, 0.0001873700000000, 0.0011905600000000 ] - [ 0.0014077800000000, -0.0046385900000000, -0.0034141800000000 ] - [ -0.0051370500000000, -0.0033347800000000, -0.0032062600000000 ] - [ -0.0033402500000000, 0.0022850800000000, 0.0051284000000000 ] - [ 0.0029046700000000, 0.0014122500000000, 0.0062975500000000 ] - [ -0.0038235800000000, 0.0014952100000000, -0.0030047000000000 ] - [ -0.0002888500000000, 0.0000909700000000, 0.0011871000000000 ] - [ -0.0045978800000000, -0.0040103900000000, 0.0049783600000000 ] - [ -0.0007577300000000, 0.0004528600000000, -0.0000598000000000 ] - [ 0.0003969000000000, -0.0000536000000000, 0.0011738800000000 ] - [ 0.0003530900000000, -0.0003093100000000, -0.0019686900000000 ] - [ 0.0028619100000000, 0.0040646600000000, 0.0067714400000000 ] - [ -0.0006703300000000, -0.0000048800000000, 0.0005367100000000 ] - [ 0.0067920500000000, -0.0049334400000000, -0.0043582100000000 ] - [ -0.0006527000000000, 0.0001888700000000, -0.0013962400000000 ] - [ 0.0002277100000000, -0.0001750900000000, 0.0004932000000000 ] - [ 0.0025393800000000, 0.0009864200000000, -0.0144950700000000 ] - [ 0.0048210300000000, 0.0025894700000000, 0.0070951700000000 ] - [ -0.0001742900000000, -0.0001124100000000, -0.0030653500000000 ] - [ 0.0009620700000000, 0.0008276100000000, 0.0004673000000000 ] - [ 0.0011113200000000, -0.0014377100000000, -0.0018189000000000 ] - [ -0.0011302000000000, 0.0040198800000000, -0.0129827900000000 ] - [ -0.0012574200000000, -0.0002255700000000, 0.0023367300000000 ] - [ -0.0017203500000000, -0.0002889800000000, 0.0036470400000000 ] - [ -0.0010149100000000, -0.0018911500000000, 0.0021234400000000 ] - [ -0.0028496200000000, -0.0025613600000000, 0.0048788200000000 ] - [ 0.0001605700000000, -0.0000270000000000, 0.0010840900000000 ] - [ 0.0013996600000000, -0.0021016300000000, -0.0013574600000000 ] - [ 0.0008790500000000, 0.0012249200000000, -0.0000073800000000 ] - [ 0.0004356100000000, 0.0010136600000000, 0.0022448300000000 ] - [ 0.0026071900000000, 0.0035955600000000, -0.0134459400000000 ] - [ -0.0016867500000000, 0.0026663600000000, -0.0027376800000000 ] - [ 0.0000917200000000, -0.0000608500000000, 0.0009425900000000 ] - [ 0.0017222000000000, 0.0005028500000000, -0.0025362100000000 ] - [ -0.0005750800000000, 0.0017822200000000, 0.0065474600000000 ] - [ -0.0002278500000000, -0.0021401400000000, 0.0030621300000000 ] - [ 0.0025660500000000, 0.0000573000000000, 0.0023350800000000 ] - [ -0.0000626000000000, -0.0000616900000000, 0.0010524400000000 ] - [ -0.0016506500000000, 0.0011175400000000, -0.0031131300000000 ] - [ -0.0017885000000000, -0.0000262600000000, -0.0016061600000000 ] - [ 0.0008541900000000, -0.0006796400000000, -0.0023584300000000 ] - [ -0.0014535400000000, -0.0016129200000000, -0.0014576100000000 ] - [ -0.0034078100000000, -0.0026858500000000, -0.0174599800000000 ] - [ 0.0019295300000000, -0.0005635400000000, 0.0050607100000000 ] - [ 0.0026117700000000, 0.0022310400000000, 0.0065676300000000 ] - [ 0.0011133500000000, 0.0021247400000000, -0.0026483200000000 ] - [ -0.0000589200000000, -0.0000964900000000, 0.0008257000000000 ] - [ -0.0001150800000000, 0.0019986200000000, 0.0020478400000000 ] - [ 0.0012590300000000, 0.0000054700000000, -0.0144470000000000 ] - [ 0.0008684700000000, 0.0009835600000000, 0.0023258200000000 ] - [ -0.0012702700000000, 0.0014187900000000, -0.0018796300000000 ] - [ 0.0002160700000000, -0.0013995400000000, -0.0018821800000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017681100000000, 0.0042607700000000, -0.0011008400000000 ] - [ -0.0029400600000000, 0.0027975600000000, 0.0014322200000000 ] - [ 0.0011267400000000, 0.0002661300000000, -0.0028797300000000 ] - [ 0.0131878300000000, 0.0037272600000000, 0.0022866600000000 ] - [ 0.0031369200000000, -0.0018769200000000, 0.0036061900000000 ] - [ -0.0021067400000000, -0.0009698200000000, 0.0013835700000000 ] - [ 0.0129603400000000, 0.0039940900000000, -0.0025736800000000 ] - [ 0.0030798000000000, -0.0018653900000000, -0.0036286400000000 ] - [ 0.0021952800000000, 0.0003109200000000, -0.0002598100000000 ] - [ -0.0021334100000000, -0.0009722400000000, -0.0013523800000000 ] - [ 0.0021675700000000, 0.0002664000000000, 0.0002569200000000 ] - [ -0.0031758200000000, 0.0014587800000000, 0.0025964600000000 ] - [ -0.0008419600000000, -0.0001950200000000, -0.0001825400000000 ] - [ 0.0010014100000000, -0.0001335900000000, 0.0001364700000000 ] - [ -0.0060935800000000, -0.0008377900000000, -0.0016845800000000 ] - [ -0.0035495200000000, -0.0021258800000000, 0.0018388200000000 ] - [ 0.0192847900000000, 0.0022447900000000, -0.0035459100000000 ] - [ -0.0031246900000000, -0.0009942600000000, 0.0016712000000000 ] - [ 0.0135182200000000, -0.0025652200000000, 0.0014648800000000 ] - [ -0.0031613500000000, -0.0010297400000000, -0.0016746400000000 ] - [ -0.0065426400000000, 0.0007605900000000, -0.0000751200000000 ] - [ -0.0035838800000000, -0.0020794100000000, -0.0018257700000000 ] - [ 0.0131439000000000, -0.0022436600000000, -0.0010336000000000 ] - [ -0.0066047300000000, 0.0007811700000000, 0.0001154200000000 ] - [ -0.0031721300000000, 0.0014810100000000, -0.0025463300000000 ] - [ 0.0011108200000000, 0.0002960500000000, 0.0028484200000000 ] - [ -0.0029375900000000, 0.0027577600000000, -0.0014718400000000 ] - [ -0.0015138500000000, -0.0000425500000000, -0.0001398900000000 ] - [ -0.0023154200000000, -0.0011873300000000, 0.0010278400000000 ] - [ 0.0023782700000000, -0.0023511100000000, 0.0008981400000000 ] - [ -0.0014763900000000, -0.0000766800000000, 0.0001289000000000 ] - [ -0.0023502300000000, -0.0011905500000000, -0.0010632800000000 ] - [ -0.0056875200000000, 0.0000433600000000, -0.0019315900000000 ] - [ 0.0023322100000000, -0.0023581000000000, -0.0008625600000000 ] - [ -0.0057225400000000, -0.0000012400000000, 0.0019164900000000 ] - [ 0.0017489600000000, 0.0042281000000000, 0.0011262600000000 ] - [ 0.0185011600000000, 0.0015034700000000, 0.0030292900000000 ] - [ -0.0060658800000000, -0.0008507400000000, 0.0016967300000000 ] - [ 0.0009935100000000, -0.0001015500000000, -0.0000985000000000 ] - [ 0.0036837000000000, -0.0005820200000000, 0.0027519000000000 ] - [ -0.0008415600000000, -0.0001614700000000, 0.0001345200000000 ] - [ 0.0032408400000000, -0.0021064900000000, 0.0004819400000000 ] - [ -0.0008006400000000, 0.0004280200000000, -0.0004715200000000 ] - [ 0.0032247600000000, -0.0021429200000000, -0.0004793500000000 ] - [ 0.0000328800000000, 0.0014771900000000, -0.0012729800000000 ] - [ 0.0036701600000000, -0.0005350800000000, -0.0027569300000000 ] - [ -0.0008350300000000, 0.0004284300000000, 0.0004427500000000 ] - [ -0.0000181900000000, 0.0014904000000000, 0.0013095000000000 ] - [ -0.1313121600000000, 0.0087915000000000, 0.0004652900000000 ] - [ -0.0072801800000000, -0.0051744900000000, 0.0045244100000000 ] - [ 0.0001063200000000, 0.0011061700000000, 0.0010190300000000 ] - [ 0.0047689200000000, -0.0010282300000000, -0.0010659300000000 ] - [ 0.0000937600000000, 0.0010250500000000, -0.0010253300000000 ] - [ -0.0024398900000000, -0.0008530700000000, 0.0000348800000000 ] - [ 0.0043203700000000, -0.0003046800000000, 0.0000355400000000 ] - [ 0.0039085400000000, 0.0002627200000000, 0.0003395500000000 ] - [ 0.0171095700000000, -0.0170858500000000, -0.0027148000000000 ] - [ -0.0159662500000000, 0.0027147700000000, -0.0028382300000000 ] - [ 0.0171885300000000, -0.0171790600000000, 0.0027646700000000 ] - [ 0.0043864500000000, -0.0000882200000000, -0.0000418800000000 ] - [ 0.0179190700000000, -0.0003233600000000, 0.0208994000000000 ] - [ 0.0071500900000000, 0.0037363400000000, 0.0111871100000000 ] - [ -0.0000585700000000, -0.0002895600000000, -0.0014413700000000 ] - [ 0.0180371000000000, -0.0003124300000000, -0.0211344500000000 ] - [ 0.0019031800000000, -0.0002943800000000, -0.0000408800000000 ] - [ 0.0048463200000000, -0.0010138800000000, 0.0010526800000000 ] - [ 0.0075132400000000, 0.0131994100000000, 0.0051962100000000 ] - [ -0.0073587700000000, -0.0052234200000000, -0.0045681400000000 ] - [ 0.0075220000000000, 0.0130524600000000, -0.0052008100000000 ] - [ 0.0105594100000000, 0.0009315800000000, 0.0000441100000000 ] - [ -0.0054486800000000, -0.0011482100000000, 0.0000393200000000 ] - [ -0.0160188400000000, 0.0027669400000000, 0.0028830400000000 ] - [ 0.0005217100000000, -0.0014531000000000, -0.0002603700000000 ] - [ 0.0039887400000000, 0.0002504500000000, -0.0003233000000000 ] - [ 0.0005381100000000, -0.0013687200000000, 0.0002527400000000 ] - [ -0.0051389700000000, 0.0000886800000000, -0.0000477000000000 ] - [ 0.0007946400000000, -0.0008409400000000, 0.0012061700000000 ] - [ -0.0000433000000000, -0.0002885800000000, 0.0014353300000000 ] - [ 0.0071885400000000, 0.0037630100000000, -0.0111386100000000 ] - [ 0.0008081800000000, -0.0008443900000000, -0.0012071500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001269800000000, -0.0053982500000000, 0.0014435400000000 ] - [ 0.0018385200000000, -0.0034552200000000, -0.0016355900000000 ] - [ 0.0001822500000000, 0.0010003600000000, 0.0025592900000000 ] - [ 0.0030636400000000, 0.0130228900000000, -0.0020936400000000 ] - [ -0.0016395100000000, 0.0034149400000000, 0.0034934700000000 ] - [ 0.0010315600000000, 0.0017686000000000, -0.0006651700000000 ] - [ 0.0027540200000000, 0.0133609300000000, 0.0017424900000000 ] - [ -0.0016743200000000, 0.0034005900000000, -0.0035155300000000 ] - [ 0.0019828100000000, -0.0036265400000000, 0.0020809700000000 ] - [ 0.0010000200000000, 0.0017745700000000, 0.0007020300000000 ] - [ 0.0019405300000000, -0.0036638200000000, -0.0020644900000000 ] - [ 0.0002255700000000, 0.0014521300000000, 0.0000758600000000 ] - [ -0.0000808600000000, -0.0009176000000000, 0.0000058400000000 ] - [ -0.0012789800000000, -0.0025880000000000, 0.0020269500000000 ] - [ -0.0016373900000000, 0.0028685300000000, -0.0026504100000000 ] - [ 0.0000864300000000, 0.0013455000000000, 0.0001014900000000 ] - [ 0.0031840300000000, 0.0189729800000000, -0.0027937500000000 ] - [ -0.0015607300000000, -0.0022216700000000, 0.0013973000000000 ] - [ -0.0023022400000000, 0.0130407500000000, -0.0005156700000000 ] - [ -0.0015850800000000, -0.0022666100000000, -0.0013989000000000 ] - [ 0.0026487800000000, 0.0028766900000000, 0.0009299600000000 ] - [ 0.0000542500000000, 0.0013861500000000, -0.0000998900000000 ] - [ -0.0026517100000000, 0.0133344100000000, 0.0008735800000000 ] - [ 0.0026029100000000, 0.0028715900000000, -0.0009006600000000 ] - [ 0.0002265300000000, 0.0014885900000000, -0.0000391400000000 ] - [ 0.0001795000000000, 0.0010434400000000, -0.0025866900000000 ] - [ 0.0018486700000000, -0.0034837700000000, 0.0015932500000000 ] - [ 0.0001434600000000, -0.0010285700000000, 0.0000287500000000 ] - [ -0.0012349300000000, -0.0018912400000000, 0.0009359200000000 ] - [ -0.0008463700000000, -0.0059388500000000, -0.0005199400000000 ] - [ 0.0001725500000000, -0.0010751400000000, -0.0000365400000000 ] - [ -0.0012799300000000, -0.0018827800000000, -0.0009729800000000 ] - [ 0.0036089800000000, 0.0016340500000000, 0.0015489300000000 ] - [ -0.0008673400000000, -0.0059233800000000, 0.0005531300000000 ] - [ 0.0035756200000000, 0.0016070700000000, -0.0015594600000000 ] - [ -0.0001215800000000, -0.0054283600000000, -0.0014266600000000 ] - [ 0.0025494500000000, 0.0184346700000000, 0.0023960400000000 ] - [ -0.0016387200000000, 0.0028192700000000, 0.0026806300000000 ] - [ -0.0012751000000000, -0.0025550500000000, -0.0019752500000000 ] - [ -0.0009923100000000, -0.0050630700000000, 0.0018673900000000 ] - [ -0.0000746400000000, -0.0008928200000000, -0.0000501900000000 ] - [ -0.0020782400000000, 0.0026728400000000, 0.0008469000000000 ] - [ 0.0000786500000000, -0.0011468200000000, 0.0000903400000000 ] - [ -0.0021088700000000, 0.0026445800000000, -0.0008419300000000 ] - [ 0.0009042600000000, -0.0025040500000000, 0.0013511800000000 ] - [ -0.0010334500000000, -0.0050309400000000, -0.0018924900000000 ] - [ 0.0000352700000000, -0.0011562300000000, -0.0001213900000000 ] - [ 0.0008612900000000, -0.0024914500000000, -0.0013192000000000 ] - [ 0.0087931900000000, -0.1257165800000000, 0.0004717600000000 ] - [ 0.0013791100000000, 0.0075389600000000, -0.0107697800000000 ] - [ 0.0014701900000000, 0.0000545400000000, 0.0010520900000000 ] - [ -0.0004110600000000, 0.0001055000000000, 0.0014686900000000 ] - [ 0.0014736000000000, -0.0000536200000000, -0.0010657400000000 ] - [ 0.0008526800000000, 0.0038808700000000, 0.0000422200000000 ] - [ -0.0003045400000000, -0.0012418200000000, 0.0000444700000000 ] - [ -0.0008629600000000, 0.0005247200000000, 0.0015108600000000 ] - [ -0.0195598700000000, 0.0113342900000000, 0.0028875600000000 ] - [ 0.0039178300000000, 0.0172065700000000, -0.0195877200000000 ] - [ -0.0193897800000000, 0.0114047900000000, -0.0028322700000000 ] - [ 0.0000864400000000, 0.0036792900000000, -0.0000482400000000 ] - [ 0.0004495400000000, -0.0163435500000000, -0.0004160700000000 ] - [ -0.0038324500000000, -0.0088345500000000, -0.0033218900000000 ] - [ 0.0007459400000000, 0.0049511800000000, -0.0010166900000000 ] - [ 0.0004021000000000, -0.0163315800000000, 0.0004625000000000 ] - [ -0.0002932300000000, 0.0013575000000000, -0.0000512900000000 ] - [ -0.0003132400000000, 0.0000941200000000, -0.0014742000000000 ] - [ 0.0108318800000000, 0.0100174000000000, 0.0045474200000000 ] - [ 0.0012607000000000, 0.0074968500000000, 0.0108140400000000 ] - [ 0.0107518200000000, 0.0099079400000000, -0.0045436200000000 ] - [ -0.0009320700000000, -0.0050206700000000, 0.0000483400000000 ] - [ -0.0011495800000000, 0.0091859800000000, 0.0000550900000000 ] - [ 0.0037748400000000, 0.0170888700000000, 0.0193614300000000 ] - [ -0.0015114000000000, 0.0004510400000000, 0.0003264900000000 ] - [ -0.0007654900000000, 0.0005362400000000, -0.0015121500000000 ] - [ -0.0015112200000000, 0.0005345300000000, -0.0003352900000000 ] - [ -0.0000892600000000, -0.0046117000000000, -0.0000613400000000 ] - [ -0.0004487000000000, 0.0040355700000000, 0.0005745700000000 ] - [ 0.0007324500000000, 0.0049445000000000, 0.0010063400000000 ] - [ -0.0037791500000000, -0.0088176500000000, 0.0032776200000000 ] - [ -0.0004585900000000, 0.0040345600000000, -0.0005648800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012276100000000, 0.0026985300000000, 0.0017864900000000 ] - [ -0.0002538900000000, 0.0006673900000000, 0.0014867000000000 ] - [ -0.0005373700000000, 0.0006530700000000, -0.0048696500000000 ] - [ 0.0017584000000000, -0.0011966700000000, 0.0135606300000000 ] - [ 0.0010762300000000, 0.0007360200000000, -0.0069025900000000 ] - [ 0.0018706200000000, 0.0013173200000000, -0.0026550800000000 ] - [ -0.0017584000000000, 0.0011966700000000, 0.0135606300000000 ] - [ -0.0010762300000000, -0.0007360200000000, -0.0069025900000000 ] - [ -0.0014515100000000, 0.0016859100000000, -0.0026508900000000 ] - [ -0.0018706200000000, -0.0013173200000000, -0.0026550800000000 ] - [ 0.0014515100000000, -0.0016859100000000, -0.0026508900000000 ] - [ 0.0011708800000000, -0.0012672000000000, -0.0023762500000000 ] - [ 0.0000127900000000, 0.0001251300000000, -0.0010494100000000 ] - [ 0.0010333300000000, 0.0011507300000000, -0.0020874200000000 ] - [ -0.0016771300000000, -0.0021571900000000, 0.0027119300000000 ] - [ 0.0013978800000000, 0.0014359700000000, -0.0021470000000000 ] - [ -0.0055713900000000, -0.0043865300000000, 0.0173789100000000 ] - [ 0.0005233600000000, 0.0004063500000000, 0.0003442600000000 ] - [ 0.0036174800000000, -0.0033150200000000, 0.0162203200000000 ] - [ -0.0005233600000000, -0.0004063500000000, 0.0003442600000000 ] - [ -0.0022790000000000, 0.0011828900000000, 0.0028429400000000 ] - [ -0.0013978800000000, -0.0014359700000000, -0.0021470000000000 ] - [ -0.0036174800000000, 0.0033150200000000, 0.0162203200000000 ] - [ 0.0022790000000000, -0.0011828900000000, 0.0028429400000000 ] - [ -0.0011708800000000, 0.0012672000000000, -0.0023762500000000 ] - [ 0.0005373700000000, -0.0006530700000000, -0.0048696500000000 ] - [ 0.0002538900000000, -0.0006673900000000, 0.0014867000000000 ] - [ 0.0001926900000000, -0.0000970300000000, -0.0008196900000000 ] - [ -0.0002610500000000, -0.0001256200000000, 0.0015071800000000 ] - [ 0.0006459800000000, 0.0028251500000000, 0.0022378400000000 ] - [ -0.0001926900000000, 0.0000970300000000, -0.0008196900000000 ] - [ 0.0002610500000000, 0.0001256200000000, 0.0015071800000000 ] - [ -0.0025923800000000, 0.0017576300000000, 0.0018035300000000 ] - [ -0.0006459800000000, -0.0028251500000000, 0.0022378400000000 ] - [ 0.0025923800000000, -0.0017576300000000, 0.0018035300000000 ] - [ 0.0012276100000000, -0.0026985300000000, 0.0017864900000000 ] - [ 0.0055713900000000, 0.0043865300000000, 0.0173789100000000 ] - [ 0.0016771300000000, 0.0021571900000000, 0.0027119300000000 ] - [ -0.0010333300000000, -0.0011507300000000, -0.0020874200000000 ] - [ 0.0025371900000000, 0.0019537800000000, 0.0024273400000000 ] - [ -0.0000127900000000, -0.0001251300000000, -0.0010494100000000 ] - [ 0.0015874600000000, 0.0010891400000000, -0.0056074200000000 ] - [ -0.0001268200000000, 0.0001483000000000, -0.0010514800000000 ] - [ -0.0015874600000000, -0.0010891400000000, -0.0056074200000000 ] - [ -0.0012649300000000, 0.0022288200000000, -0.0028713200000000 ] - [ -0.0025371900000000, -0.0019537800000000, 0.0024273400000000 ] - [ 0.0001268200000000, -0.0001483000000000, -0.0010514800000000 ] - [ 0.0012649300000000, -0.0022288200000000, -0.0028713200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1250285800000000 ] - [ -0.0014630800000000, -0.0131851200000000, 0.0099764600000000 ] - [ 0.0003510600000000, 0.0001261800000000, 0.0048091400000000 ] - [ -0.0001354700000000, 0.0010651200000000, 0.0000008100000000 ] - [ -0.0003510600000000, -0.0001261800000000, 0.0048091400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035857000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030189300000000 ] - [ -0.0003861700000000, 0.0014163100000000, 0.0004812800000000 ] - [ -0.0038219800000000, 0.0035167800000000, -0.0160356200000000 ] - [ -0.0035280900000000, -0.0170708500000000, 0.0113681400000000 ] - [ 0.0038219800000000, -0.0035167800000000, -0.0160356200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012132500000000 ] - [ 0.0180178900000000, 0.0008408600000000, 0.0118522200000000 ] - [ 0.0129564500000000, 0.0045586900000000, 0.0098074000000000 ] - [ -0.0013208200000000, -0.0001106100000000, 0.0000928100000000 ] - [ -0.0180178900000000, -0.0008408600000000, 0.0118522200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012355500000000 ] - [ 0.0001354700000000, -0.0010651200000000, 0.0000008100000000 ] - [ -0.0013426900000000, -0.0014924100000000, -0.0073496700000000 ] - [ 0.0014630800000000, 0.0131851200000000, 0.0099764600000000 ] - [ 0.0013426900000000, 0.0014924100000000, -0.0073496700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039875900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0044468100000000 ] - [ 0.0035280900000000, 0.0170708500000000, 0.0113681400000000 ] - [ 0.0008190600000000, -0.0003895600000000, 0.0039536900000000 ] - [ 0.0003861700000000, -0.0014163100000000, 0.0004812800000000 ] - [ -0.0008190600000000, 0.0003895600000000, 0.0039536900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096260400000000 ] - [ 0.0016643800000000, -0.0005083400000000, 0.0004284600000000 ] - [ 0.0013208200000000, 0.0001106100000000, 0.0000928100000000 ] - [ -0.0129564500000000, -0.0045586900000000, 0.0098074000000000 ] - [ -0.0016643800000000, 0.0005083400000000, 0.0004284600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012180400000000, -0.0026565000000000, -0.0017307800000000 ] - [ 0.0002556400000000, -0.0006341000000000, -0.0015352400000000 ] - [ 0.0005245100000000, -0.0006735400000000, 0.0048010400000000 ] - [ -0.0014418600000000, 0.0008503100000000, -0.0138675500000000 ] - [ -0.0010585800000000, -0.0007611200000000, 0.0068768500000000 ] - [ -0.0018095700000000, -0.0013107800000000, 0.0026757800000000 ] - [ 0.0014418600000000, -0.0008503100000000, -0.0138675500000000 ] - [ 0.0010585800000000, 0.0007611200000000, 0.0068768500000000 ] - [ 0.0014839900000000, -0.0016376400000000, 0.0026285000000000 ] - [ 0.0018095700000000, 0.0013107800000000, 0.0026757800000000 ] - [ -0.0014839900000000, 0.0016376400000000, 0.0026285000000000 ] - [ -0.0011683900000000, 0.0012342200000000, 0.0024028000000000 ] - [ -0.0000177500000000, -0.0001655900000000, 0.0010025800000000 ] - [ -0.0010320900000000, -0.0011898800000000, 0.0021124900000000 ] - [ 0.0016765100000000, 0.0021749600000000, -0.0026420500000000 ] - [ -0.0013697000000000, -0.0014789700000000, 0.0021223300000000 ] - [ 0.0059587600000000, 0.0047503200000000, -0.0175387100000000 ] - [ -0.0004816600000000, -0.0003516900000000, -0.0003584400000000 ] - [ -0.0030472600000000, 0.0028266500000000, -0.0156439500000000 ] - [ 0.0004816600000000, 0.0003516900000000, -0.0003584400000000 ] - [ 0.0023172600000000, -0.0011815200000000, -0.0028177800000000 ] - [ 0.0013697000000000, 0.0014789700000000, 0.0021223300000000 ] - [ 0.0030472600000000, -0.0028266500000000, -0.0156439500000000 ] - [ -0.0023172600000000, 0.0011815200000000, -0.0028177800000000 ] - [ 0.0011683900000000, -0.0012342200000000, 0.0024028000000000 ] - [ -0.0005245100000000, 0.0006735400000000, 0.0048010400000000 ] - [ -0.0002556400000000, 0.0006341000000000, -0.0015352400000000 ] - [ -0.0002228400000000, 0.0001413300000000, 0.0008160900000000 ] - [ 0.0003003000000000, 0.0001219000000000, -0.0015291900000000 ] - [ -0.0006053200000000, -0.0028130600000000, -0.0022171700000000 ] - [ 0.0002228400000000, -0.0001413300000000, 0.0008160900000000 ] - [ -0.0003003000000000, -0.0001219000000000, -0.0015291900000000 ] - [ 0.0026188400000000, -0.0016984700000000, -0.0017930600000000 ] - [ 0.0006053200000000, 0.0028130600000000, -0.0022171700000000 ] - [ -0.0026188400000000, 0.0016984700000000, -0.0017930600000000 ] - [ -0.0012180400000000, 0.0026565000000000, -0.0017307800000000 ] - [ -0.0059587600000000, -0.0047503200000000, -0.0175387100000000 ] - [ -0.0016765100000000, -0.0021749600000000, -0.0026420500000000 ] - [ 0.0010320900000000, 0.0011898800000000, 0.0021124900000000 ] - [ -0.0024859400000000, -0.0019940800000000, -0.0024045000000000 ] - [ 0.0000177500000000, 0.0001655900000000, 0.0010025800000000 ] - [ -0.0015375100000000, -0.0010241500000000, 0.0055725700000000 ] - [ 0.0001733300000000, -0.0001496200000000, 0.0010041600000000 ] - [ 0.0015375100000000, 0.0010241500000000, 0.0055725700000000 ] - [ 0.0013010600000000, -0.0022118800000000, 0.0028873900000000 ] - [ 0.0024859400000000, 0.0019940800000000, -0.0024045000000000 ] - [ -0.0001733300000000, 0.0001496200000000, 0.0010041600000000 ] - [ -0.0013010600000000, 0.0022118800000000, 0.0028873900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1249953600000000 ] - [ 0.0015619400000000, 0.0130676100000000, -0.0099433400000000 ] - [ -0.0003730700000000, -0.0000471100000000, -0.0048004600000000 ] - [ 0.0000374100000000, -0.0010654700000000, 0.0000047100000000 ] - [ 0.0003730700000000, 0.0000471100000000, -0.0048004600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034811300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029124300000000 ] - [ 0.0002882100000000, -0.0014076700000000, -0.0004966600000000 ] - [ 0.0038703400000000, -0.0036526500000000, 0.0159540300000000 ] - [ 0.0036414900000000, 0.0171922500000000, -0.0113639800000000 ] - [ -0.0038703400000000, 0.0036526500000000, 0.0159540300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011078300000000 ] - [ -0.0181408100000000, -0.0008434000000000, -0.0118509600000000 ] - [ -0.0128380700000000, -0.0045420500000000, -0.0097740900000000 ] - [ 0.0013230000000000, 0.0001108600000000, -0.0000849600000000 ] - [ 0.0181408100000000, 0.0008434000000000, -0.0118509600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013285600000000 ] - [ -0.0000374100000000, 0.0010654700000000, 0.0000047100000000 ] - [ 0.0012999500000000, 0.0015330900000000, 0.0072947100000000 ] - [ -0.0015619400000000, -0.0130676100000000, -0.0099433400000000 ] - [ -0.0012999500000000, -0.0015330900000000, 0.0072947100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040556300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045160200000000 ] - [ -0.0036414900000000, -0.0171922500000000, -0.0113639800000000 ] - [ -0.0008067700000000, 0.0002846800000000, -0.0039384000000000 ] - [ -0.0002882100000000, 0.0014076700000000, -0.0004966600000000 ] - [ 0.0008067700000000, -0.0002846800000000, -0.0039384000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0097141100000000 ] - [ -0.0016550100000000, 0.0005026800000000, -0.0004440500000000 ] - [ -0.0013230000000000, -0.0001108600000000, -0.0000849600000000 ] - [ 0.0128380700000000, 0.0045420500000000, -0.0097740900000000 ] - [ 0.0016550100000000, -0.0005026800000000, -0.0004440500000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011876300000000, 0.0000299200000000, -0.0000689000000000 ] - [ -0.0019633800000000, -0.0009583100000000, 0.0012437400000000 ] - [ -0.0027502500000000, 0.0012009700000000, 0.0008434300000000 ] - [ -0.0069433000000000, 0.0005379000000000, -0.0009143500000000 ] - [ -0.0065232400000000, -0.0009419600000000, 0.0014381900000000 ] - [ 0.0025669000000000, -0.0017980400000000, -0.0038775300000000 ] - [ 0.0150190000000000, 0.0004468200000000, 0.0017799000000000 ] - [ 0.0149192900000000, -0.0029488300000000, 0.0003503200000000 ] - [ 0.0031464800000000, -0.0017439700000000, 0.0028479200000000 ] - [ -0.0030840600000000, 0.0014465300000000, -0.0026183200000000 ] - [ -0.0034660600000000, 0.0021156000000000, 0.0018555800000000 ] - [ -0.0057139000000000, -0.0013460300000000, 0.0002536700000000 ] - [ -0.0011886100000000, -0.0000113600000000, -0.0001172100000000 ] - [ -0.0019635700000000, -0.0010003200000000, 0.0012958500000000 ] - [ -0.0027443100000000, 0.0012257400000000, 0.0008928800000000 ] - [ -0.0069013200000000, 0.0004671200000000, -0.0009080600000000 ] - [ -0.0057265300000000, -0.0013269700000000, 0.0001894800000000 ] - [ -0.0034349800000000, 0.0021623700000000, 0.0018570400000000 ] - [ -0.0030294700000000, 0.0014439600000000, -0.0026622000000000 ] - [ 0.0030967500000000, -0.0018005100000000, 0.0028478400000000 ] - [ 0.0144601600000000, -0.0024977200000000, 0.0008837700000000 ] - [ 0.0145926800000000, 0.0000067000000000, 0.0013937600000000 ] - [ 0.0025313200000000, -0.0017994100000000, -0.0039131100000000 ] - [ -0.0065453200000000, -0.0009283400000000, 0.0014484400000000 ] - [ 0.0105217500000000, 0.0012650100000000, -0.0011910300000000 ] - [ 0.0038049000000000, -0.0024249600000000, 0.0005389200000000 ] - [ 0.0029292600000000, 0.0024377900000000, 0.0016893400000000 ] - [ 0.0001462900000000, 0.0010138500000000, -0.0012879500000000 ] - [ 0.0019106000000000, 0.0006382200000000, -0.0008002800000000 ] - [ -0.0022926600000000, -0.0017148600000000, -0.0010770000000000 ] - [ -0.0008866100000000, -0.0000890100000000, -0.0002678400000000 ] - [ -0.0009702400000000, 0.0003038000000000, 0.0000436600000000 ] - [ -0.0021292400000000, -0.0013924200000000, 0.0009036300000000 ] - [ 0.0018755700000000, 0.0041817200000000, -0.0009562600000000 ] - [ 0.0025055200000000, 0.0013678400000000, 0.0015579700000000 ] - [ 0.0011217500000000, 0.0002349800000000, -0.0001990700000000 ] - [ 0.0107267800000000, 0.0009797700000000, -0.0009638900000000 ] - [ 0.0037815500000000, -0.0024542700000000, 0.0005982600000000 ] - [ 0.0029482600000000, 0.0024685400000000, 0.0017508200000000 ] - [ 0.0001889600000000, 0.0009588300000000, -0.0012867900000000 ] - [ 0.0011108000000000, 0.0002638400000000, -0.0002566000000000 ] - [ 0.0025491900000000, 0.0014279700000000, 0.0015537500000000 ] - [ 0.0019164900000000, 0.0041698000000000, -0.0009828400000000 ] - [ -0.0021538500000000, -0.0014453200000000, 0.0009165800000000 ] - [ -0.0009123800000000, 0.0003126300000000, 0.0000759400000000 ] - [ -0.0009142700000000, -0.0000358600000000, -0.0002752900000000 ] - [ -0.0023483900000000, -0.0017011400000000, -0.0011042000000000 ] - [ 0.0018656100000000, 0.0006359300000000, -0.0007732600000000 ] - [ 0.0180198300000000, 0.0004215600000000, 0.0181161600000000 ] - [ 0.0004947400000000, -0.0012107600000000, 0.0005676600000000 ] - [ -0.0163364000000000, -0.0007588200000000, 0.0003518300000000 ] - [ 0.0097337800000000, 0.0111227600000000, -0.0033093100000000 ] - [ 0.0049527700000000, -0.0001610900000000, -0.0002987000000000 ] - [ -0.0000544100000000, -0.0007338000000000, -0.0012671400000000 ] - [ 0.0179375900000000, 0.0004312000000000, 0.0180437600000000 ] - [ 0.0003903500000000, -0.0012018500000000, 0.0005751000000000 ] - [ -0.0163331600000000, -0.0009261300000000, 0.0002801400000000 ] - [ 0.0098569600000000, 0.0112028200000000, -0.0032946900000000 ] - [ 0.0049448300000000, -0.0000605300000000, -0.0002739100000000 ] - [ -0.0000409600000000, -0.0007415400000000, -0.0013806300000000 ] - [ -0.1167564800000000, 0.0221720300000000, -0.0221705700000000 ] - [ 0.0037848700000000, 0.0013694700000000, 0.0001013800000000 ] - [ 0.0038758200000000, 0.0000964000000000, 0.0005188800000000 ] - [ 0.0107153400000000, -0.0011067800000000, -0.0013310300000000 ] - [ 0.0008096500000000, -0.0004563400000000, 0.0015975800000000 ] - [ 0.0119003800000000, -0.0209239600000000, -0.0004333300000000 ] - [ 0.0040370100000000, 0.0005690800000000, 0.0008426700000000 ] - [ 0.0000304600000000, 0.0014391900000000, 0.0010096100000000 ] - [ -0.0088251900000000, -0.0045893600000000, 0.0037318800000000 ] - [ 0.0071757300000000, 0.0038108200000000, -0.0128096300000000 ] - [ 0.0008010000000000, -0.0004544800000000, 0.0017197600000000 ] - [ 0.0118100400000000, -0.0211067100000000, -0.0004422400000000 ] - [ 0.0040320000000000, 0.0004417500000000, 0.0008390100000000 ] - [ 0.0001577200000000, 0.0014411300000000, 0.0010136700000000 ] - [ -0.0088274800000000, -0.0045155700000000, 0.0037643200000000 ] - [ 0.0071669000000000, 0.0038026000000000, -0.0129857400000000 ] - [ 0.0015819900000000, -0.0004016700000000, 0.0004037200000000 ] - [ -0.0052513200000000, -0.0013270100000000, -0.0005057700000000 ] - [ -0.0045871100000000, -0.0005090900000000, 0.0011071500000000 ] - [ -0.0016595400000000, -0.0005198300000000, 0.0013697000000000 ]