# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d9a0132-8dec-4251-937e-17d955bfb4f1/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 Ho3Al5O12 / Ia-3d (230) / materials id 14388](https://mdr.nims.go.jp/datasets/20d78e9d-acba-48c3-a4e6-e3770dd314dd) ## 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-3d" number: 230 Hall_symbol: "-I 4bd 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: - [ -5.977295475000000, 5.977295475000000, 5.977295475000000 ] # a - [ 5.977295475000000, -5.977295475000000, 5.977295475000000 ] # b - [ 5.977295475000000, 5.977295475000000, -5.977295475000000 ] # c points: - symbol: O # 1 coordinates: [ 0.096981800000000, 0.619205110000000, 0.417972630000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.417972630000000, 0.096981800000000, 0.619205110000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.880794890000000, 0.977776690000000, 0.798767520000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.701232480000000, 0.679009170000000, 0.082027370000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.820990830000000, 0.798767520000000, 0.417972630000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.522223310000000, 0.403018200000000, 0.820990830000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.679009170000000, 0.096981800000000, 0.977776690000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.619205110000000, 0.417972630000000, 0.096981800000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.619205110000000, 0.701232480000000, 0.522223310000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.977776690000000, 0.679009170000000, 0.096981800000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.798767520000000, 0.417972630000000, 0.820990830000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.403018200000000, 0.082027370000000, 0.880794890000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.082027370000000, 0.880794890000000, 0.403018200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.096981800000000, 0.977776690000000, 0.679009170000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.522223310000000, 0.619205110000000, 0.701232480000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.701232480000000, 0.522223310000000, 0.619205110000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.417972630000000, 0.820990830000000, 0.798767520000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.798767520000000, 0.880794890000000, 0.977776690000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.403018200000000, 0.820990830000000, 0.522223310000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.380794890000000, 0.298767520000000, 0.477776690000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.082027370000000, 0.701232480000000, 0.679009170000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.679009170000000, 0.082027370000000, 0.701232480000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.820990830000000, 0.522223310000000, 0.403018200000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.880794890000000, 0.403018200000000, 0.082027370000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.903018200000000, 0.380794890000000, 0.582027370000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.582027370000000, 0.903018200000000, 0.380794890000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.119205110000000, 0.022223310000000, 0.201232480000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.298767520000000, 0.320990830000000, 0.917972630000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.179009170000000, 0.201232480000000, 0.582027370000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.477776690000000, 0.596981800000000, 0.179009170000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.320990830000000, 0.903018200000000, 0.022223310000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.380794890000000, 0.582027370000000, 0.903018200000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.119205110000000, 0.596981800000000, 0.917972630000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.179009170000000, 0.477776690000000, 0.596981800000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.320990830000000, 0.917972630000000, 0.298767520000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.022223310000000, 0.201232480000000, 0.119205110000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.917972630000000, 0.298767520000000, 0.320990830000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.596981800000000, 0.179009170000000, 0.477776690000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.201232480000000, 0.119205110000000, 0.022223310000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.582027370000000, 0.179009170000000, 0.201232480000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.298767520000000, 0.477776690000000, 0.380794890000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.477776690000000, 0.380794890000000, 0.298767520000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.903018200000000, 0.022223310000000, 0.320990830000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.917972630000000, 0.119205110000000, 0.596981800000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.596981800000000, 0.917972630000000, 0.119205110000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.201232480000000, 0.582027370000000, 0.179009170000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.022223310000000, 0.320990830000000, 0.903018200000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.977776690000000, 0.798767520000000, 0.880794890000000 ] mass: 15.999400 - symbol: Al # 49 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 50 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 51 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 - symbol: Al # 52 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 - symbol: Al # 53 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 54 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 55 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 56 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 57 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 - symbol: Al # 58 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 - symbol: Al # 59 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 60 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 61 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 62 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 63 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 68 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Ho # 69 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 164.930320 - symbol: Ho # 70 coordinates: [ 0.250000000000000, 0.875000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 71 coordinates: [ 0.750000000000000, 0.625000000000000, 0.875000000000000 ] mass: 164.930320 - symbol: Ho # 72 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 164.930320 - symbol: Ho # 73 coordinates: [ 0.875000000000000, 0.750000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 74 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 164.930320 - symbol: Ho # 75 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 164.930320 - symbol: Ho # 76 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 164.930320 - symbol: Ho # 77 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 164.930320 - symbol: Ho # 78 coordinates: [ 0.375000000000000, 0.750000000000000, 0.125000000000000 ] mass: 164.930320 - symbol: Ho # 79 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375000000000000 ] mass: 164.930320 - symbol: Ho # 80 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.083649871767465, 0.083649871767465 ] # a* - [ 0.083649871767465, 0.000000000000000, 0.083649871767465 ] # b* - [ 0.083649871767465, 0.083649871767465, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.954590950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.954590950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.954590950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.470097970000000, 0.947874660000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.649107140000000, 0.970097970000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.447874660000000, 0.350892860000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.029902030000000, 0.052125340000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.197874660000000, 0.220097970000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.850892860000000, 0.970097970000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.697874660000000, 0.279902030000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.447874660000000, 0.649107140000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.302125340000000, 0.220097970000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.899107140000000, 0.197874660000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.720097970000000, 0.100892860000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.779902030000000, 0.100892860000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.600892860000000, 0.802125340000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.779902030000000, 0.899107140000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.399107140000000, 0.302125340000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.220097970000000, 0.399107140000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.600892860000000, 0.197874660000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.529902030000000, 0.447874660000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.470097970000000, 0.052125340000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.697874660000000, 0.779902030000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.649107140000000, 0.029902030000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.552125340000000, 0.149107140000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.052125340000000, 0.350892860000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.302125340000000, 0.779902030000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.529902030000000, 0.052125340000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.350892860000000, 0.029902030000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.552125340000000, 0.649107140000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.970097970000000, 0.947874660000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.802125340000000, 0.779902030000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.149107140000000, 0.029902030000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.302125340000000, 0.720097970000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.552125340000000, 0.350892860000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.697874660000000, 0.220097970000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.947874660000000, 0.649107140000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.447874660000000, 0.850892860000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.649107140000000, 0.470097970000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.350892860000000, 0.970097970000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.529902030000000, 0.947874660000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.470097970000000, 0.552125340000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.399107140000000, 0.802125340000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.779902030000000, 0.600892860000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.600892860000000, 0.697874660000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.220097970000000, 0.100892860000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.399107140000000, 0.197874660000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.220097970000000, 0.899107140000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.279902030000000, 0.899107140000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.100892860000000, 0.802125340000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.350892860000000, 0.529902030000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.970097970000000, 0.447874660000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.149107140000000, 0.470097970000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 51 coordinates: [ 0.947874660000000, 0.850892860000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 52 coordinates: [ 0.529902030000000, 0.552125340000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 53 coordinates: [ 0.697874660000000, 0.720097970000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 54 coordinates: [ 0.350892860000000, 0.470097970000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 55 coordinates: [ 0.197874660000000, 0.779902030000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.947874660000000, 0.149107140000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.802125340000000, 0.720097970000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.399107140000000, 0.697874660000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.220097970000000, 0.600892860000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.279902030000000, 0.600892860000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.100892860000000, 0.302125340000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.279902030000000, 0.399107140000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.899107140000000, 0.802125340000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.720097970000000, 0.899107140000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.100892860000000, 0.697874660000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.029902030000000, 0.947874660000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.970097970000000, 0.552125340000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.197874660000000, 0.279902030000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.149107140000000, 0.529902030000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.052125340000000, 0.649107140000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.552125340000000, 0.850892860000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.802125340000000, 0.279902030000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 73 coordinates: [ 0.029902030000000, 0.552125340000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 74 coordinates: [ 0.850892860000000, 0.529902030000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 75 coordinates: [ 0.052125340000000, 0.149107140000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 76 coordinates: [ 0.470097970000000, 0.447874660000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 77 coordinates: [ 0.302125340000000, 0.279902030000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 78 coordinates: [ 0.649107140000000, 0.529902030000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 79 coordinates: [ 0.802125340000000, 0.220097970000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.052125340000000, 0.850892860000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.197874660000000, 0.720097970000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.447874660000000, 0.149107140000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.947874660000000, 0.350892860000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.149107140000000, 0.970097970000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.850892860000000, 0.470097970000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.029902030000000, 0.447874660000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.970097970000000, 0.052125340000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.899107140000000, 0.302125340000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.279902030000000, 0.100892860000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.100892860000000, 0.197874660000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.720097970000000, 0.600892860000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.899107140000000, 0.697874660000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.720097970000000, 0.399107140000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.779902030000000, 0.399107140000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.600892860000000, 0.302125340000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.850892860000000, 0.029902030000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 48 - symbol: Al # 97 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 98 - symbol: Al # 99 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 99 - symbol: Al # 100 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 100 - symbol: Al # 101 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 102 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 102 - symbol: Al # 103 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 103 - symbol: Al # 104 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 104 - symbol: Al # 105 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 106 - symbol: Al # 107 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 107 - symbol: Al # 108 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 108 - symbol: Al # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 110 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 110 - symbol: Al # 111 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 111 - symbol: Al # 112 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 112 - symbol: Al # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 114 - symbol: Al # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 115 - symbol: Al # 116 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 116 - symbol: Al # 117 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 118 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 98 - symbol: Al # 119 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 99 - symbol: Al # 120 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 100 - symbol: Al # 121 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 122 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 102 - symbol: Al # 123 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 103 - symbol: Al # 124 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 104 - symbol: Al # 125 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 126 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 106 - symbol: Al # 127 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 107 - symbol: Al # 128 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 108 - symbol: Al # 129 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 130 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 110 - symbol: Al # 131 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 111 - symbol: Al # 132 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 112 - symbol: Al # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 134 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 114 - symbol: Al # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 115 - symbol: Al # 136 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 116 - symbol: Ho # 137 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 137 - symbol: Ho # 138 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 138 - symbol: Ho # 139 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 139 - symbol: Ho # 140 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 140 - symbol: Ho # 141 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 141 - symbol: Ho # 142 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 142 - symbol: Ho # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 143 - symbol: Ho # 144 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 144 - symbol: Ho # 145 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 145 - symbol: Ho # 146 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 146 - symbol: Ho # 147 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 147 - symbol: Ho # 148 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 148 - symbol: Ho # 149 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 137 - symbol: Ho # 150 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 138 - symbol: Ho # 151 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 139 - symbol: Ho # 152 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 140 - symbol: Ho # 153 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 141 - symbol: Ho # 154 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 142 - symbol: Ho # 155 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 143 - symbol: Ho # 156 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 144 - symbol: Ho # 157 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 145 - symbol: Ho # 158 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 146 - symbol: Ho # 159 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 147 - symbol: Ho # 160 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 148supercell: lattice: - [ 11.954590950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.954590950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.954590950000000 ] # c points: - symbol: O # 1 coordinates: [ 0.470097970000000, 0.947874660000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.649107140000000, 0.970097970000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.447874660000000, 0.350892860000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.029902030000000, 0.052125340000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.197874660000000, 0.220097970000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.850892860000000, 0.970097970000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.697874660000000, 0.279902030000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.447874660000000, 0.649107140000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.302125340000000, 0.220097970000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.899107140000000, 0.197874660000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.720097970000000, 0.100892860000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.779902030000000, 0.100892860000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.600892860000000, 0.802125340000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.779902030000000, 0.899107140000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.399107140000000, 0.302125340000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.220097970000000, 0.399107140000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.600892860000000, 0.197874660000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.529902030000000, 0.447874660000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.470097970000000, 0.052125340000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.697874660000000, 0.779902030000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.649107140000000, 0.029902030000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.552125340000000, 0.149107140000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.052125340000000, 0.350892860000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.302125340000000, 0.779902030000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.529902030000000, 0.052125340000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.350892860000000, 0.029902030000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.552125340000000, 0.649107140000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.970097970000000, 0.947874660000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.802125340000000, 0.779902030000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.149107140000000, 0.029902030000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.302125340000000, 0.720097970000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.552125340000000, 0.350892860000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.697874660000000, 0.220097970000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.947874660000000, 0.649107140000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.447874660000000, 0.850892860000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.649107140000000, 0.470097970000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.350892860000000, 0.970097970000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.529902030000000, 0.947874660000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.470097970000000, 0.552125340000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.399107140000000, 0.802125340000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.779902030000000, 0.600892860000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.600892860000000, 0.697874660000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.220097970000000, 0.100892860000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.399107140000000, 0.197874660000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.220097970000000, 0.899107140000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.279902030000000, 0.899107140000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.100892860000000, 0.802125340000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.350892860000000, 0.529902030000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.970097970000000, 0.447874660000000, 0.649107140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.149107140000000, 0.470097970000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 51 coordinates: [ 0.947874660000000, 0.850892860000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 52 coordinates: [ 0.529902030000000, 0.552125340000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 53 coordinates: [ 0.697874660000000, 0.720097970000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 54 coordinates: [ 0.350892860000000, 0.470097970000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 55 coordinates: [ 0.197874660000000, 0.779902030000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.947874660000000, 0.149107140000000, 0.470097970000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.802125340000000, 0.720097970000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.399107140000000, 0.697874660000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.220097970000000, 0.600892860000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.279902030000000, 0.600892860000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.100892860000000, 0.302125340000000, 0.779902030000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.279902030000000, 0.399107140000000, 0.697874660000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.899107140000000, 0.802125340000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.720097970000000, 0.899107140000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.100892860000000, 0.697874660000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.029902030000000, 0.947874660000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.970097970000000, 0.552125340000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.197874660000000, 0.279902030000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.149107140000000, 0.529902030000000, 0.552125340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.052125340000000, 0.649107140000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.552125340000000, 0.850892860000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.802125340000000, 0.279902030000000, 0.600892860000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 73 coordinates: [ 0.029902030000000, 0.552125340000000, 0.350892860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 74 coordinates: [ 0.850892860000000, 0.529902030000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 75 coordinates: [ 0.052125340000000, 0.149107140000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 76 coordinates: [ 0.470097970000000, 0.447874660000000, 0.850892860000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 77 coordinates: [ 0.302125340000000, 0.279902030000000, 0.899107140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 78 coordinates: [ 0.649107140000000, 0.529902030000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 79 coordinates: [ 0.802125340000000, 0.220097970000000, 0.100892860000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.052125340000000, 0.850892860000000, 0.529902030000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.197874660000000, 0.720097970000000, 0.399107140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.447874660000000, 0.149107140000000, 0.029902030000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.947874660000000, 0.350892860000000, 0.970097970000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.149107140000000, 0.970097970000000, 0.052125340000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.850892860000000, 0.470097970000000, 0.447874660000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.029902030000000, 0.447874660000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.970097970000000, 0.052125340000000, 0.149107140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.899107140000000, 0.302125340000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.279902030000000, 0.100892860000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.100892860000000, 0.197874660000000, 0.279902030000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.720097970000000, 0.600892860000000, 0.302125340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.899107140000000, 0.697874660000000, 0.220097970000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.720097970000000, 0.399107140000000, 0.197874660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.779902030000000, 0.399107140000000, 0.802125340000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.600892860000000, 0.302125340000000, 0.720097970000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.850892860000000, 0.029902030000000, 0.947874660000000 ] mass: 15.999400 reduced_to: 48 - symbol: Al # 97 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 98 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 98 - symbol: Al # 99 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 99 - symbol: Al # 100 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 100 - symbol: Al # 101 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 102 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 102 - symbol: Al # 103 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 103 - symbol: Al # 104 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 104 - symbol: Al # 105 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 106 - symbol: Al # 107 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 107 - symbol: Al # 108 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 108 - symbol: Al # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 110 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 110 - symbol: Al # 111 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 111 - symbol: Al # 112 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 112 - symbol: Al # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 114 - symbol: Al # 115 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 115 - symbol: Al # 116 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 116 - symbol: Al # 117 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 118 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 98 - symbol: Al # 119 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 99 - symbol: Al # 120 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 100 - symbol: Al # 121 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 122 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 102 - symbol: Al # 123 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 103 - symbol: Al # 124 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 104 - symbol: Al # 125 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 126 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 106 - symbol: Al # 127 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 107 - symbol: Al # 128 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 108 - symbol: Al # 129 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 130 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 110 - symbol: Al # 131 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 111 - symbol: Al # 132 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 112 - symbol: Al # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 113 - symbol: Al # 134 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 114 - symbol: Al # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 115 - symbol: Al # 136 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 116 - symbol: Ho # 137 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 137 - symbol: Ho # 138 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 138 - symbol: Ho # 139 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 139 - symbol: Ho # 140 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 140 - symbol: Ho # 141 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 141 - symbol: Ho # 142 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 142 - symbol: Ho # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 143 - symbol: Ho # 144 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 144 - symbol: Ho # 145 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 145 - symbol: Ho # 146 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 146 - symbol: Ho # 147 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 147 - symbol: Ho # 148 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 148 - symbol: Ho # 149 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 137 - symbol: Ho # 150 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 138 - symbol: Ho # 151 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 164.930320 reduced_to: 139 - symbol: Ho # 152 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 140 - symbol: Ho # 153 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 141 - symbol: Ho # 154 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 142 - symbol: Ho # 155 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 143 - symbol: Ho # 156 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 144 - symbol: Ho # 157 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 164.930320 reduced_to: 145 - symbol: Ho # 158 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 146 - symbol: Ho # 159 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 147 - symbol: Ho # 160 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 148displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1535865100000000, 0.0229832200000000, 0.0599880500000000 ] - [ -0.0006924600000000, -0.0001971000000000, 0.0041182800000000 ] - [ -0.0005342800000000, 0.0000549200000000, 0.0000333300000000 ] - [ 0.0009103100000000, -0.0000582800000000, -0.0000860200000000 ] - [ 0.0002527000000000, -0.0003279000000000, -0.0001955100000000 ] - [ 0.0010214700000000, -0.0000282400000000, 0.0002146900000000 ] - [ -0.0003439900000000, 0.0008184700000000, 0.0007106700000000 ] - [ -0.0017311600000000, -0.0006546200000000, -0.0001808500000000 ] - [ -0.0007140900000000, -0.0009129000000000, -0.0012842100000000 ] - [ 0.0006668100000000, 0.0001945600000000, -0.0001347100000000 ] - [ -0.0000088200000000, 0.0001303700000000, 0.0001127300000000 ] - [ 0.0075490400000000, 0.0052456400000000, 0.0015104300000000 ] - [ 0.0010699000000000, -0.0088960800000000, 0.0073158100000000 ] - [ 0.0040602000000000, -0.0019843400000000, -0.0004193900000000 ] - [ -0.0018724200000000, -0.0009287300000000, -0.0002264100000000 ] - [ -0.0000005300000000, -0.0002605200000000, -0.0002724700000000 ] - [ -0.0019724100000000, 0.0037026100000000, 0.0003574200000000 ] - [ -0.0007839200000000, -0.0000560100000000, 0.0000358800000000 ] - [ -0.0080202500000000, -0.0003960700000000, -0.0013737200000000 ] - [ -0.0000817300000000, -0.0003915000000000, 0.0002922100000000 ] - [ 0.0190096200000000, 0.0109902500000000, -0.0139902800000000 ] - [ -0.0009130700000000, 0.0002192000000000, -0.0000342900000000 ] - [ 0.0005114800000000, -0.0000319300000000, -0.0001407000000000 ] - [ 0.0052472100000000, 0.0101229300000000, 0.0032932300000000 ] - [ -0.0023532100000000, 0.0004611000000000, -0.0009681600000000 ] - [ -0.0007185400000000, -0.0002328100000000, -0.0000467300000000 ] - [ -0.0008627700000000, -0.0005675800000000, 0.0006849500000000 ] - [ 0.0026379500000000, -0.0000973100000000, -0.0000704600000000 ] - [ 0.0014428100000000, -0.0006120900000000, 0.0008325500000000 ] - [ 0.0012172900000000, -0.0006886200000000, -0.0014062500000000 ] - [ -0.0005348900000000, 0.0003888400000000, -0.0003711200000000 ] - [ -0.0009225800000000, -0.0002081700000000, -0.0002316300000000 ] - [ -0.0001191800000000, 0.0015902800000000, -0.0012994600000000 ] - [ 0.0006325700000000, 0.0000922100000000, -0.0000330800000000 ] - [ -0.0020560500000000, 0.0003466400000000, -0.0002654300000000 ] - [ -0.0002225300000000, -0.0000406900000000, 0.0000970500000000 ] - [ 0.0022712500000000, -0.0014636900000000, 0.0121958200000000 ] - [ -0.0012280100000000, 0.0000704700000000, 0.0002017200000000 ] - [ -0.0005438400000000, -0.0000949400000000, 0.0000683200000000 ] - [ -0.0015033600000000, 0.0004514500000000, -0.0000624400000000 ] - [ 0.0002295300000000, -0.0002136500000000, -0.0000374500000000 ] - [ -0.0003610900000000, -0.0006927900000000, -0.0008538500000000 ] - [ 0.0005652900000000, -0.0005572700000000, 0.0011595900000000 ] - [ -0.0006828800000000, -0.0001952200000000, 0.0000925200000000 ] - [ 0.0001629300000000, 0.0000226300000000, -0.0001953000000000 ] - [ 0.0095070200000000, 0.0028928300000000, -0.0100811400000000 ] - [ 0.0026166700000000, 0.0010777600000000, 0.0000702300000000 ] - [ -0.0005286600000000, 0.0001720900000000, -0.0002028600000000 ] - [ 0.0004467400000000, 0.0000261500000000, -0.0000006800000000 ] - [ 0.0006735900000000, 0.0002973300000000, 0.0002765200000000 ] - [ 0.0020829500000000, -0.0002798600000000, 0.0000007600000000 ] - [ -0.0005440800000000, -0.0010426500000000, 0.0002651500000000 ] - [ 0.0002398200000000, -0.0016917900000000, -0.0005661900000000 ] - [ -0.0008482200000000, 0.0000085500000000, 0.0000492600000000 ] - [ 0.0010461300000000, 0.0009116200000000, 0.0015053500000000 ] - [ 0.0013097600000000, 0.0000898000000000, 0.0003042500000000 ] - [ 0.0008631900000000, -0.0008173600000000, -0.0008029300000000 ] - [ -0.0030571200000000, 0.0014603900000000, -0.0003653400000000 ] - [ 0.0003439100000000, 0.0013753500000000, -0.0005902600000000 ] - [ -0.0003085100000000, 0.0002429800000000, 0.0003908200000000 ] - [ 0.0005086800000000, -0.0001131100000000, 0.0001307400000000 ] - [ -0.0001347300000000, -0.0000940800000000, 0.0000439700000000 ] - [ 0.0007580000000000, -0.0001391100000000, -0.0000859400000000 ] - [ 0.0003435000000000, 0.0000019500000000, -0.0011050300000000 ] - [ 0.0005623200000000, 0.0001476300000000, 0.0001301300000000 ] - [ 0.0013566600000000, -0.0000992800000000, 0.0001347100000000 ] - [ 0.0005731500000000, -0.0000242400000000, 0.0000733500000000 ] - [ 0.0008803100000000, -0.0017578200000000, 0.0007361200000000 ] - [ 0.0002941600000000, 0.0001571300000000, -0.0001457900000000 ] - [ 0.0010054500000000, 0.0001488400000000, 0.0001670600000000 ] - [ -0.0017683700000000, -0.0070609500000000, -0.0109018500000000 ] - [ 0.0003370500000000, 0.0003208300000000, 0.0002873300000000 ] - [ 0.0007470100000000, 0.0001469500000000, -0.0000217000000000 ] - [ 0.0007186800000000, -0.0001881900000000, -0.0000809100000000 ] - [ 0.0014535600000000, -0.0003061300000000, 0.0002824900000000 ] - [ -0.0005201100000000, -0.0001188200000000, -0.0000104700000000 ] - [ -0.0005339500000000, -0.0006091100000000, 0.0005581400000000 ] - [ -0.0003597800000000, -0.0002864800000000, -0.0001943000000000 ] - [ 0.0015550100000000, 0.0017604300000000, -0.0001603900000000 ] - [ 0.0008958700000000, 0.0001572200000000, -0.0001807900000000 ] - [ 0.0006860300000000, 0.0015801100000000, -0.0010870400000000 ] - [ -0.0047624700000000, -0.0023887000000000, 0.0014835400000000 ] - [ 0.0007739900000000, -0.0000448300000000, -0.0000418500000000 ] - [ 0.0029388200000000, -0.0002646900000000, 0.0010531200000000 ] - [ 0.0004754000000000, 0.0000282300000000, 0.0001401500000000 ] - [ 0.0008357600000000, -0.0000020400000000, -0.0000996200000000 ] - [ 0.0030016400000000, -0.0001274500000000, 0.0000103100000000 ] - [ 0.0015138700000000, 0.0006857700000000, 0.0000175300000000 ] - [ 0.0095203700000000, -0.0112098800000000, -0.0039202800000000 ] - [ 0.0027605900000000, -0.0014647200000000, -0.0008641000000000 ] - [ 0.0005647900000000, -0.0010665000000000, 0.0002394200000000 ] - [ 0.0015828900000000, -0.0003712900000000, 0.0000818200000000 ] - [ 0.0001585000000000, 0.0004348900000000, 0.0000090800000000 ] - [ 0.0002354900000000, 0.0002361600000000, -0.0001997400000000 ] - [ -0.0005906700000000, 0.0000256100000000, -0.0000191700000000 ] - [ 0.0035259500000000, -0.0000293100000000, -0.0013838100000000 ] - [ 0.0006988500000000, 0.0000041600000000, -0.0001594800000000 ] - [ 0.0052297600000000, 0.0004534500000000, -0.0013433400000000 ] - [ 0.0001852100000000, 0.0006298000000000, 0.0010365400000000 ] - [ -0.0050933000000000, 0.0005517500000000, -0.0000620000000000 ] - [ -0.0053472300000000, -0.0022891900000000, -0.0050736200000000 ] - [ 0.0007485200000000, -0.0003485400000000, 0.0008491600000000 ] - [ 0.0027119100000000, 0.0015695400000000, 0.0013719000000000 ] - [ -0.0012366600000000, -0.0000277300000000, -0.0003835300000000 ] - [ 0.0644931800000000, -0.0244369300000000, -0.0458214000000000 ] - [ -0.0034985500000000, -0.0043592100000000, 0.0021754000000000 ] - [ -0.0012929200000000, 0.0007976200000000, -0.0012552400000000 ] - [ 0.0036296900000000, -0.0001705700000000, 0.0010205500000000 ] - [ -0.0019100300000000, 0.0001186300000000, 0.0002381300000000 ] - [ 0.0000833300000000, 0.0005674500000000, -0.0003711900000000 ] - [ -0.0002154000000000, 0.0056054200000000, 0.0018110300000000 ] - [ 0.0003777000000000, -0.0004929500000000, -0.0006016400000000 ] - [ 0.0007837900000000, 0.0002920100000000, 0.0000263200000000 ] - [ 0.0028015200000000, -0.0003991100000000, 0.0000482800000000 ] - [ 0.0229033800000000, 0.0016995400000000, -0.0064193900000000 ] - [ -0.0018909400000000, -0.0057614100000000, 0.0018552100000000 ] - [ -0.0023717400000000, -0.0000532300000000, -0.0004105800000000 ] - [ -0.0009722600000000, 0.0000597900000000, -0.0001996400000000 ] - [ -0.0005327400000000, 0.0010925400000000, 0.0005283600000000 ] - [ 0.0006547300000000, -0.0000195100000000, -0.0000845800000000 ] - [ -0.0001745300000000, -0.0003503300000000, -0.0003090500000000 ] - [ -0.0009497900000000, -0.0002701800000000, 0.0001754400000000 ] - [ -0.0018526900000000, 0.0000845900000000, 0.0003868100000000 ] - [ 0.0006941100000000, 0.0003717400000000, -0.0002063300000000 ] - [ -0.0005947200000000, 0.0000247400000000, 0.0000309300000000 ] - [ 0.0003046500000000, -0.0006383200000000, 0.0005488900000000 ] - [ 0.0002983100000000, 0.0005458100000000, -0.0004309900000000 ] - [ -0.0008055700000000, -0.0000679600000000, 0.0001559200000000 ] - [ 0.0009718000000000, 0.0002942100000000, 0.0001167300000000 ] - [ -0.0029945800000000, 0.0028644500000000, -0.0003638400000000 ] - [ -0.0004663100000000, 0.0004329400000000, 0.0004504000000000 ] - [ -0.0004352500000000, -0.0031009600000000, 0.0000329500000000 ] - [ -0.0036463200000000, 0.0001932800000000, -0.0007016600000000 ] - [ -0.0010684000000000, -0.0001632000000000, 0.0000179700000000 ] - [ -0.0006987700000000, -0.0000262300000000, 0.0000166500000000 ] - [ -0.0001896500000000, -0.0003385500000000, 0.0005304900000000 ] - [ 0.0025928800000000, -0.0000677800000000, -0.0005575700000000 ] - [ 0.0237300800000000, 0.0001895300000000, 0.0082008000000000 ] - [ 0.0014668300000000, -0.0002820500000000, 0.0001367000000000 ] - [ -0.0004715400000000, -0.0012739600000000, -0.0024224100000000 ] - [ -0.0000041200000000, 0.0004558400000000, 0.0004005600000000 ] - [ -0.0010026100000000, -0.0000524200000000, -0.0000413400000000 ] - [ 0.0013844500000000, -0.0001945300000000, 0.0001056300000000 ] - [ 0.0022766100000000, 0.0002055100000000, -0.0023227200000000 ] - [ 0.0004684800000000, 0.0003189500000000, 0.0001127300000000 ] - [ 0.0001593800000000, -0.0007566800000000, 0.0041881800000000 ] - [ -0.0003916700000000, 0.0006821300000000, -0.0005833400000000 ] - [ -0.0024859700000000, -0.0003677200000000, 0.0003947300000000 ] - [ -0.0019067600000000, 0.0000878200000000, -0.0000931500000000 ] - [ -0.0005421000000000, -0.0000909100000000, -0.0002136700000000 ] - [ -0.0014841100000000, -0.0000206400000000, 0.0007436800000000 ] - [ -0.0002690400000000, -0.0029279100000000, -0.0016757800000000 ] - [ -0.0048654200000000, 0.0043486300000000, 0.0036490200000000 ] - [ 0.0135181100000000, 0.0009514200000000, -0.0000259400000000 ] - [ -0.0028187100000000, 0.0002431900000000, -0.0002039600000000 ] - [ -0.0012718000000000, 0.0000267100000000, -0.0000267000000000 ] - [ -0.0087030400000000, 0.0002898100000000, 0.0007635700000000 ] - [ -0.0001418000000000, -0.0009437400000000, 0.0003365700000000 ] - [ -0.0023876700000000, 0.0044251400000000, -0.0042565700000000 ] - [ 0.0019870900000000, -0.0000706900000000, -0.0003001500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1539950000000000, -0.0249500600000000, -0.0636678400000000 ] - [ 0.0006940200000000, 0.0001851300000000, -0.0040426900000000 ] - [ 0.0005751800000000, -0.0000537000000000, -0.0000225000000000 ] - [ -0.0009122300000000, 0.0000260800000000, 0.0000884100000000 ] - [ -0.0002564600000000, 0.0003458200000000, 0.0002027900000000 ] - [ -0.0010200100000000, 0.0000272300000000, -0.0002415500000000 ] - [ 0.0003577800000000, -0.0008151000000000, -0.0007073900000000 ] - [ 0.0017533100000000, 0.0006712200000000, 0.0001995900000000 ] - [ 0.0007111000000000, 0.0009222600000000, 0.0012798800000000 ] - [ -0.0006743600000000, -0.0001746900000000, 0.0001283400000000 ] - [ 0.0000062000000000, -0.0001288000000000, -0.0000810200000000 ] - [ -0.0074767700000000, -0.0051957900000000, -0.0015236100000000 ] - [ -0.0011097200000000, 0.0088040800000000, -0.0072676900000000 ] - [ -0.0040313500000000, 0.0019632400000000, 0.0004274300000000 ] - [ 0.0018608500000000, 0.0009268800000000, 0.0002352500000000 ] - [ 0.0000156800000000, 0.0002651700000000, 0.0002563800000000 ] - [ 0.0019697000000000, -0.0036754000000000, -0.0003589300000000 ] - [ 0.0007650600000000, 0.0000652100000000, -0.0000295700000000 ] - [ 0.0079928400000000, 0.0003764000000000, 0.0012793900000000 ] - [ 0.0000942700000000, 0.0003865000000000, -0.0002892000000000 ] - [ -0.0187784400000000, -0.0108216300000000, 0.0137554800000000 ] - [ 0.0008950500000000, -0.0002137500000000, 0.0000162600000000 ] - [ -0.0005152200000000, 0.0000443100000000, 0.0001641400000000 ] - [ -0.0052983500000000, -0.0102164100000000, -0.0033309300000000 ] - [ 0.0023409300000000, -0.0004847400000000, 0.0009847100000000 ] - [ 0.0007281200000000, 0.0002192500000000, 0.0000314200000000 ] - [ 0.0008292900000000, 0.0005665600000000, -0.0006831600000000 ] - [ -0.0026318100000000, 0.0001127200000000, 0.0000810200000000 ] - [ -0.0014497100000000, 0.0006024400000000, -0.0008317400000000 ] - [ -0.0012226000000000, 0.0006818100000000, 0.0014325900000000 ] - [ 0.0005241100000000, -0.0003895900000000, 0.0003753200000000 ] - [ 0.0009002800000000, 0.0001969600000000, 0.0002214100000000 ] - [ 0.0001475600000000, -0.0015787500000000, 0.0013022600000000 ] - [ -0.0006070300000000, -0.0000877600000000, 0.0000309400000000 ] - [ 0.0020759700000000, -0.0003541300000000, 0.0002707700000000 ] - [ 0.0002192800000000, 0.0000437100000000, -0.0001098500000000 ] - [ -0.0022094600000000, 0.0014664000000000, -0.0122130900000000 ] - [ 0.0012160000000000, -0.0000577600000000, -0.0001951600000000 ] - [ 0.0005428300000000, 0.0000660400000000, -0.0000645700000000 ] - [ 0.0015015600000000, -0.0004647500000000, 0.0000692400000000 ] - [ -0.0002452600000000, 0.0002182400000000, 0.0000472300000000 ] - [ 0.0003634000000000, 0.0006984400000000, 0.0008528300000000 ] - [ -0.0005526100000000, 0.0005517300000000, -0.0011613700000000 ] - [ 0.0006858300000000, 0.0002012500000000, -0.0000706700000000 ] - [ -0.0001553200000000, -0.0000243800000000, 0.0002119100000000 ] - [ -0.0095898400000000, -0.0029229000000000, 0.0101656900000000 ] - [ -0.0026111300000000, -0.0010888500000000, -0.0000637400000000 ] - [ 0.0005242200000000, -0.0001681200000000, 0.0002361600000000 ] - [ -0.0004344000000000, -0.0000184600000000, -0.0000015400000000 ] - [ -0.0006776500000000, -0.0002921200000000, -0.0002677700000000 ] - [ -0.0020548700000000, 0.0002669000000000, -0.0000012000000000 ] - [ 0.0005358500000000, 0.0010603900000000, -0.0002766800000000 ] - [ -0.0002419000000000, 0.0017048400000000, 0.0005566800000000 ] - [ 0.0008613900000000, 0.0000088300000000, -0.0000538500000000 ] - [ -0.0010260600000000, -0.0009215300000000, -0.0015019700000000 ] - [ -0.0012928100000000, -0.0001005400000000, -0.0002891600000000 ] - [ -0.0008929000000000, 0.0008160500000000, 0.0008130800000000 ] - [ 0.0030688300000000, -0.0014409200000000, 0.0003519900000000 ] - [ -0.0003359300000000, -0.0013757400000000, 0.0006146500000000 ] - [ 0.0003199500000000, -0.0002523200000000, -0.0004182400000000 ] - [ -0.0005051800000000, 0.0001057500000000, -0.0001348800000000 ] - [ 0.0001372000000000, 0.0001096000000000, -0.0000225400000000 ] - [ -0.0007516500000000, 0.0001216700000000, 0.0000901100000000 ] - [ -0.0003352000000000, -0.0000066800000000, 0.0011024800000000 ] - [ -0.0005647000000000, -0.0001262100000000, -0.0001300900000000 ] - [ -0.0013660100000000, 0.0001076100000000, -0.0001368700000000 ] - [ -0.0005680300000000, 0.0000057200000000, -0.0000717500000000 ] - [ -0.0008467100000000, 0.0017589800000000, -0.0007565400000000 ] - [ -0.0002791500000000, -0.0001495900000000, 0.0001178000000000 ] - [ -0.0010219900000000, -0.0001448000000000, -0.0001731500000000 ] - [ 0.0016594400000000, 0.0070773100000000, 0.0109068300000000 ] - [ -0.0003604400000000, -0.0003178200000000, -0.0002850100000000 ] - [ -0.0007548900000000, -0.0001536400000000, 0.0000239300000000 ] - [ -0.0007068800000000, 0.0001748000000000, 0.0000738600000000 ] - [ -0.0014569300000000, 0.0003096400000000, -0.0002711100000000 ] - [ 0.0005134900000000, 0.0001487100000000, 0.0000007000000000 ] - [ 0.0005147200000000, 0.0006065700000000, -0.0005380700000000 ] - [ 0.0003414900000000, 0.0002667000000000, 0.0001916900000000 ] - [ -0.0015897700000000, -0.0017545600000000, 0.0001437200000000 ] - [ -0.0009236500000000, -0.0001590600000000, 0.0001844600000000 ] - [ -0.0006648000000000, -0.0015895200000000, 0.0010901700000000 ] - [ 0.0047876000000000, 0.0022816700000000, -0.0014451400000000 ] - [ -0.0007552500000000, 0.0000401600000000, 0.0000429400000000 ] - [ -0.0029353200000000, 0.0002705500000000, -0.0010782300000000 ] - [ -0.0004858100000000, -0.0000344600000000, -0.0001100600000000 ] - [ -0.0008389300000000, 0.0000197100000000, 0.0000967900000000 ] - [ -0.0029921100000000, 0.0001109000000000, -0.0000159900000000 ] - [ -0.0015220900000000, -0.0006916400000000, -0.0000338900000000 ] - [ -0.0095761500000000, 0.0113195000000000, 0.0039935200000000 ] - [ -0.0027567800000000, 0.0014737800000000, 0.0008463600000000 ] - [ -0.0005507100000000, 0.0010673500000000, -0.0002456000000000 ] - [ -0.0015828600000000, 0.0003872400000000, -0.0000837800000000 ] - [ -0.0001591800000000, -0.0004339100000000, 0.0000100400000000 ] - [ -0.0002381700000000, -0.0002409000000000, 0.0001762900000000 ] - [ 0.0005927700000000, -0.0000346000000000, 0.0000326600000000 ] - [ -0.0035101500000000, 0.0000193200000000, 0.0013869900000000 ] - [ -0.0007020500000000, 0.0000074600000000, 0.0001412700000000 ] - [ -0.0052206000000000, -0.0004496400000000, 0.0013506400000000 ] - [ -0.0001912900000000, -0.0006366400000000, -0.0010456800000000 ] - [ 0.0050666600000000, -0.0005500000000000, 0.0000666600000000 ] - [ 0.0053443100000000, 0.0022970900000000, 0.0051329900000000 ] - [ -0.0007409800000000, 0.0003579600000000, -0.0008575600000000 ] - [ -0.0027262400000000, -0.0015858700000000, -0.0013962100000000 ] - [ 0.0012287300000000, 0.0000307400000000, 0.0003755300000000 ] - [ -0.0662706900000000, 0.0258661500000000, 0.0487015600000000 ] - [ 0.0035057000000000, 0.0043715900000000, -0.0021700000000000 ] - [ 0.0012818800000000, -0.0007779300000000, 0.0012476200000000 ] - [ -0.0036037400000000, 0.0001986700000000, -0.0009936600000000 ] - [ 0.0019101500000000, -0.0001153700000000, -0.0002471400000000 ] - [ -0.0000898500000000, -0.0005684500000000, 0.0003616600000000 ] - [ 0.0002133900000000, -0.0056173400000000, -0.0018071900000000 ] - [ -0.0003807500000000, 0.0004947100000000, 0.0005963700000000 ] - [ -0.0007795300000000, -0.0002908200000000, -0.0000276200000000 ] - [ -0.0027835800000000, 0.0003827300000000, -0.0000351800000000 ] - [ -0.0229259400000000, -0.0016415400000000, 0.0062421400000000 ] - [ 0.0018838500000000, 0.0057862600000000, -0.0018482500000000 ] - [ 0.0023622300000000, 0.0000581200000000, 0.0004077300000000 ] - [ 0.0009692000000000, -0.0000562000000000, 0.0002018500000000 ] - [ 0.0005469600000000, -0.0010787400000000, -0.0005382000000000 ] - [ -0.0006548500000000, 0.0000237300000000, 0.0000899900000000 ] - [ 0.0001863800000000, 0.0003508300000000, 0.0003050900000000 ] - [ 0.0009491600000000, 0.0002720800000000, -0.0001782300000000 ] - [ 0.0018475500000000, -0.0000951700000000, -0.0003895100000000 ] - [ -0.0006816100000000, -0.0003802000000000, 0.0002039300000000 ] - [ 0.0005956700000000, -0.0000328100000000, -0.0000225900000000 ] - [ -0.0003109500000000, 0.0006309100000000, -0.0005520400000000 ] - [ -0.0003099200000000, -0.0005627400000000, 0.0004333700000000 ] - [ 0.0008065400000000, 0.0000683500000000, -0.0001582200000000 ] - [ -0.0009696100000000, -0.0003003700000000, -0.0001212500000000 ] - [ 0.0030025500000000, -0.0028454600000000, 0.0003642100000000 ] - [ 0.0004692600000000, -0.0004338200000000, -0.0004578200000000 ] - [ 0.0004394300000000, 0.0030759100000000, -0.0000244200000000 ] - [ 0.0036449900000000, -0.0001901200000000, 0.0007062400000000 ] - [ 0.0010676300000000, 0.0001628900000000, -0.0000162200000000 ] - [ 0.0006992100000000, 0.0000216300000000, -0.0000177300000000 ] - [ 0.0001953800000000, 0.0003388800000000, -0.0005323500000000 ] - [ -0.0025786800000000, 0.0000684100000000, 0.0005232900000000 ] - [ -0.0224884100000000, 0.0002890700000000, -0.0072285800000000 ] - [ -0.0014721400000000, 0.0002481000000000, -0.0001398800000000 ] - [ 0.0004644900000000, 0.0012715600000000, 0.0023904500000000 ] - [ -0.0000320600000000, -0.0004871600000000, -0.0004023300000000 ] - [ 0.0010253300000000, 0.0000733600000000, 0.0000305700000000 ] - [ -0.0013815500000000, 0.0001998300000000, -0.0000967100000000 ] - [ -0.0022798800000000, -0.0001980400000000, 0.0022875600000000 ] - [ -0.0004474700000000, -0.0003005700000000, -0.0001205200000000 ] - [ -0.0001528300000000, 0.0007532300000000, -0.0042001400000000 ] - [ 0.0003923100000000, -0.0006709100000000, 0.0005878100000000 ] - [ 0.0024910400000000, 0.0003730900000000, -0.0004094200000000 ] - [ 0.0019294000000000, -0.0000833700000000, 0.0000861700000000 ] - [ 0.0005264300000000, 0.0000696600000000, 0.0002158700000000 ] - [ 0.0014791600000000, 0.0000169700000000, -0.0007164400000000 ] - [ 0.0002563500000000, 0.0029107600000000, 0.0016776200000000 ] - [ 0.0048615200000000, -0.0042952200000000, -0.0036147400000000 ] - [ -0.0135132800000000, -0.0010133200000000, 0.0000686900000000 ] - [ 0.0028247900000000, -0.0002573100000000, 0.0002201600000000 ] - [ 0.0012774500000000, -0.0000187800000000, 0.0000179700000000 ] - [ 0.0087125600000000, -0.0003048100000000, -0.0007605000000000 ] - [ 0.0001432200000000, 0.0009790000000000, -0.0003381300000000 ] - [ 0.0023483500000000, -0.0044495000000000, 0.0042737600000000 ] - [ -0.0019752000000000, 0.0000692500000000, 0.0002604400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0240322000000000, -0.1005533000000000, -0.0300679300000000 ] - [ 0.0007276600000000, -0.0017347000000000, 0.0013843900000000 ] - [ -0.0001264700000000, 0.0011496800000000, 0.0002317900000000 ] - [ -0.0000463700000000, -0.0002361500000000, 0.0000358300000000 ] - [ -0.0002518000000000, 0.0002619300000000, 0.0001127700000000 ] - [ 0.0002578700000000, -0.0005497900000000, 0.0001301800000000 ] - [ 0.0005515100000000, 0.0008702500000000, 0.0007495500000000 ] - [ 0.0013695400000000, 0.0027169600000000, 0.0040541500000000 ] - [ -0.0006542900000000, 0.0010369400000000, 0.0011091600000000 ] - [ 0.0001118700000000, 0.0000306000000000, -0.0001447000000000 ] - [ 0.0002672600000000, -0.0003866800000000, 0.0001065100000000 ] - [ 0.0014925500000000, 0.0008273700000000, 0.0004243900000000 ] - [ -0.0090510100000000, 0.0034509800000000, -0.0088011400000000 ] - [ 0.0004233800000000, -0.0031119400000000, -0.0005999000000000 ] - [ -0.0004754700000000, 0.0029723900000000, 0.0009404200000000 ] - [ 0.0001030800000000, 0.0015374300000000, -0.0001007900000000 ] - [ 0.0026337900000000, 0.0031750100000000, 0.0014664800000000 ] - [ 0.0000509600000000, 0.0018128800000000, -0.0009543500000000 ] - [ 0.0003908700000000, -0.0012590400000000, 0.0152457300000000 ] - [ -0.0001857300000000, -0.0005292800000000, 0.0000821200000000 ] - [ 0.0105679400000000, -0.0017501700000000, -0.0062393100000000 ] - [ 0.0006658100000000, 0.0007338600000000, 0.0013746300000000 ] - [ -0.0000545500000000, 0.0005075300000000, 0.0001446500000000 ] - [ 0.0101188400000000, 0.0052631000000000, 0.0033616600000000 ] - [ 0.0004670100000000, -0.0018506400000000, -0.0015796900000000 ] - [ -0.0008525600000000, -0.0009200400000000, 0.0009073900000000 ] - [ -0.0000974200000000, 0.0008503300000000, -0.0014105800000000 ] - [ -0.0001025500000000, -0.0007314300000000, 0.0003191900000000 ] - [ -0.0010692900000000, -0.0005255900000000, -0.0007445600000000 ] - [ -0.0000555400000000, -0.0008547900000000, 0.0000928400000000 ] - [ 0.0001847500000000, -0.0000805700000000, 0.0000101400000000 ] - [ 0.0009102000000000, 0.0035715700000000, -0.0000480100000000 ] - [ 0.0006956400000000, 0.0006739600000000, -0.0004841200000000 ] - [ -0.0001089700000000, 0.0001511800000000, -0.0001295100000000 ] - [ 0.0001294800000000, -0.0021225400000000, -0.0010572100000000 ] - [ -0.0001119300000000, 0.0007684100000000, -0.0000877300000000 ] - [ -0.0011418300000000, -0.0047790500000000, -0.0016530900000000 ] - [ -0.0000722800000000, -0.0010193100000000, 0.0000532100000000 ] - [ 0.0000841900000000, 0.0005710900000000, -0.0001046300000000 ] - [ 0.0008127700000000, -0.0008324500000000, 0.0010762800000000 ] - [ -0.0001969400000000, 0.0003526400000000, 0.0000096700000000 ] - [ -0.0005856200000000, 0.0007146600000000, 0.0014559200000000 ] - [ -0.0002348300000000, -0.0004271300000000, -0.0005860600000000 ] - [ -0.0002903800000000, -0.0000730000000000, -0.0003718500000000 ] - [ 0.0000060800000000, -0.0008584600000000, -0.0000238100000000 ] - [ 0.0039626400000000, -0.0040417300000000, -0.0029917300000000 ] - [ 0.0010628900000000, -0.0008288900000000, -0.0004467100000000 ] - [ 0.0002712400000000, 0.0010094000000000, -0.0006678800000000 ] - [ 0.0000303800000000, 0.0003853000000000, 0.0000600200000000 ] - [ 0.0004175700000000, 0.0013063400000000, 0.0001803100000000 ] - [ -0.0001669000000000, -0.0007072100000000, 0.0000513100000000 ] - [ -0.0010509900000000, 0.0082383100000000, -0.0017649200000000 ] - [ -0.0041113100000000, 0.0002567800000000, 0.0010473400000000 ] - [ 0.0005742000000000, 0.0020746400000000, 0.0001779700000000 ] - [ 0.0006573800000000, -0.0007161100000000, 0.0013465700000000 ] - [ 0.0001817300000000, -0.0000507000000000, 0.0002784700000000 ] - [ -0.0005536600000000, -0.0003446400000000, 0.0004475900000000 ] - [ 0.0024275700000000, 0.0031623200000000, -0.0036664000000000 ] - [ 0.0011042200000000, 0.0016848100000000, -0.0005111700000000 ] - [ 0.0004011700000000, 0.0005437900000000, 0.0007694200000000 ] - [ -0.0001838800000000, 0.0004147700000000, -0.0001161200000000 ] - [ -0.0000365500000000, 0.0007412200000000, -0.0000649400000000 ] - [ -0.0000754800000000, -0.0003254100000000, 0.0001336300000000 ] - [ -0.0005907400000000, -0.0010892800000000, 0.0005203500000000 ] - [ 0.0001990600000000, 0.0000339000000000, 0.0001859000000000 ] - [ 0.0000959500000000, -0.0005899800000000, -0.0000876800000000 ] - [ 0.0000198700000000, 0.0002952300000000, 0.0001759500000000 ] - [ -0.0007119100000000, 0.0015650200000000, -0.0004903000000000 ] - [ 0.0000642600000000, 0.0005143700000000, -0.0000647600000000 ] - [ 0.0006775700000000, 0.0001878200000000, 0.0002140600000000 ] - [ -0.0062414800000000, 0.0015164500000000, 0.0138398600000000 ] - [ 0.0002215500000000, 0.0003422100000000, 0.0001389400000000 ] - [ 0.0001443400000000, 0.0003737500000000, -0.0001572600000000 ] - [ -0.0002962700000000, 0.0008977400000000, 0.0001170100000000 ] - [ -0.0005746100000000, 0.0000140400000000, -0.0001845400000000 ] - [ -0.0001325000000000, 0.0017090500000000, 0.0001854200000000 ] - [ -0.0010873800000000, 0.0014446500000000, -0.0010017000000000 ] - [ -0.0005652400000000, 0.0014409100000000, 0.0005620700000000 ] - [ 0.0007074400000000, 0.0008589600000000, -0.0002609100000000 ] - [ 0.0001087700000000, -0.0004851900000000, -0.0000812500000000 ] - [ 0.0006851800000000, -0.0001252100000000, -0.0007492900000000 ] - [ -0.0017197200000000, 0.0153284500000000, -0.0122940600000000 ] - [ 0.0000922600000000, 0.0006633700000000, -0.0000987900000000 ] - [ -0.0001606500000000, -0.0020607700000000, -0.0001283300000000 ] - [ -0.0000617700000000, 0.0006177300000000, -0.0001061500000000 ] - [ 0.0000053000000000, 0.0007977700000000, 0.0000544400000000 ] - [ 0.0001233600000000, -0.0003982700000000, -0.0000300900000000 ] - [ -0.0000423600000000, 0.0007919700000000, 0.0000212700000000 ] - [ -0.0101555700000000, 0.0039642900000000, 0.0029879400000000 ] - [ -0.0015368400000000, 0.0007110900000000, 0.0006852700000000 ] - [ -0.0011445900000000, 0.0014928700000000, -0.0005819100000000 ] - [ -0.0004223300000000, -0.0000618200000000, -0.0001938000000000 ] - [ -0.0001920600000000, 0.0018753000000000, -0.0000166700000000 ] - [ 0.0000391300000000, 0.0006973500000000, -0.0000190900000000 ] - [ 0.0006763800000000, 0.0007980500000000, -0.0006855100000000 ] - [ 0.0012109600000000, -0.0009057100000000, -0.0006657600000000 ] - [ 0.0002360100000000, -0.0006620600000000, -0.0001795100000000 ] - [ -0.0008714800000000, -0.0006708200000000, 0.0056972300000000 ] - [ 0.0009246700000000, 0.0003149400000000, -0.0007681700000000 ] - [ -0.0007587900000000, 0.0010616100000000, 0.0000708200000000 ] - [ -0.0022410900000000, 0.0049841400000000, -0.0035875600000000 ] - [ -0.0003988000000000, 0.0014252000000000, -0.0000765300000000 ] - [ -0.0010092000000000, -0.0010084800000000, -0.0040092700000000 ] - [ 0.0002059700000000, 0.0006705400000000, 0.0001412100000000 ] - [ -0.0241416100000000, 0.0360187700000000, 0.0267709300000000 ] - [ -0.0020103400000000, -0.0015897400000000, 0.0011310600000000 ] - [ -0.0001547600000000, 0.0017045000000000, 0.0003191700000000 ] - [ -0.0016701400000000, -0.0077904200000000, -0.0017886900000000 ] - [ -0.0001190300000000, 0.0005661400000000, -0.0001501600000000 ] - [ 0.0004841500000000, -0.0004002200000000, 0.0006597600000000 ] - [ 0.0011826100000000, -0.0041752000000000, -0.0013698300000000 ] - [ -0.0004591200000000, 0.0003661800000000, -0.0006049400000000 ] - [ -0.0000472700000000, -0.0014443700000000, 0.0004372800000000 ] - [ -0.0004908300000000, 0.0033734500000000, -0.0037619700000000 ] - [ 0.0000960700000000, 0.0232992900000000, -0.0031456400000000 ] - [ -0.0041550200000000, -0.0003335600000000, 0.0029980500000000 ] - [ -0.0004755600000000, 0.0004501600000000, -0.0001326700000000 ] - [ 0.0000934400000000, -0.0004329800000000, 0.0002281400000000 ] - [ 0.0013192800000000, -0.0014223200000000, -0.0012958200000000 ] - [ -0.0000307100000000, -0.0011231700000000, -0.0002918500000000 ] - [ -0.0001499700000000, -0.0010818600000000, -0.0001755900000000 ] - [ -0.0005572800000000, -0.0012402900000000, 0.0002994600000000 ] - [ 0.0001735800000000, -0.0004796100000000, -0.0005002500000000 ] - [ 0.0017166100000000, -0.0024996400000000, 0.0016507500000000 ] - [ 0.0000173800000000, -0.0005289300000000, -0.0000283600000000 ] - [ -0.0004164900000000, -0.0004848500000000, 0.0006276300000000 ] - [ 0.0001619600000000, -0.0024480800000000, -0.0000561700000000 ] - [ -0.0000196700000000, 0.0002128500000000, 0.0000132800000000 ] - [ 0.0004720000000000, -0.0043560100000000, -0.0016990100000000 ] - [ 0.0046987900000000, 0.0004562500000000, 0.0000359000000000 ] - [ 0.0006926400000000, 0.0002760300000000, -0.0004883600000000 ] - [ -0.0020211000000000, -0.0017861700000000, -0.0002468600000000 ] - [ -0.0001037100000000, 0.0009229700000000, 0.0000449000000000 ] - [ -0.0001044900000000, -0.0008618900000000, -0.0000951000000000 ] - [ 0.0000392900000000, -0.0005727300000000, 0.0001048000000000 ] - [ -0.0004863300000000, -0.0003295300000000, 0.0002746800000000 ] - [ -0.0000367800000000, -0.0041987400000000, -0.0022456500000000 ] - [ 0.0008572300000000, 0.0146473800000000, 0.0026758800000000 ] - [ -0.0015471800000000, -0.0046598000000000, 0.0010512800000000 ] - [ -0.0009057500000000, 0.0000445500000000, -0.0009102400000000 ] - [ 0.0001934700000000, -0.0015577500000000, -0.0001248300000000 ] - [ -0.0000028300000000, -0.0002845700000000, -0.0000538500000000 ] - [ -0.0000772800000000, 0.0006392100000000, -0.0001204200000000 ] - [ 0.0000878400000000, 0.0016903900000000, 0.0003733200000000 ] - [ 0.0001648000000000, -0.0015411200000000, -0.0003316700000000 ] - [ -0.0000825900000000, 0.0015176700000000, 0.0011316200000000 ] - [ 0.0006328900000000, -0.0006285900000000, 0.0008127900000000 ] - [ -0.0001655700000000, 0.0003942100000000, 0.0003973900000000 ] - [ -0.0002429500000000, 0.0004400100000000, -0.0003459800000000 ] - [ -0.0001975900000000, -0.0008298500000000, -0.0002604300000000 ] - [ 0.0000472500000000, 0.0007889700000000, 0.0001423500000000 ] - [ -0.0026231000000000, -0.0032025700000000, -0.0018846800000000 ] - [ 0.0029528700000000, 0.0051216200000000, 0.0001929300000000 ] - [ 0.0002551700000000, 0.0008808100000000, -0.0000913100000000 ] - [ 0.0004229400000000, -0.0007941500000000, 0.0002599000000000 ] - [ 0.0004962700000000, -0.0012757200000000, -0.0000363200000000 ] - [ 0.0015561400000000, 0.0037434300000000, -0.0013925200000000 ] - [ -0.0003993600000000, -0.0020607600000000, 0.0000957200000000 ] - [ 0.0050650100000000, 0.0005117600000000, 0.0035413500000000 ] - [ -0.0017095200000000, -0.0026002400000000, 0.0043271800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0239070800000000, 0.1023321400000000, 0.0301414900000000 ] - [ -0.0007308600000000, 0.0017474200000000, -0.0013851900000000 ] - [ 0.0001478600000000, -0.0011568200000000, -0.0002213000000000 ] - [ 0.0000451400000000, 0.0002251800000000, -0.0000389100000000 ] - [ 0.0002353100000000, -0.0002518200000000, -0.0000962400000000 ] - [ -0.0002586000000000, 0.0005527200000000, -0.0001438300000000 ] - [ -0.0005498900000000, -0.0008808300000000, -0.0007536400000000 ] - [ -0.0013940800000000, -0.0027334000000000, -0.0041147800000000 ] - [ 0.0006631100000000, -0.0010411900000000, -0.0011254000000000 ] - [ -0.0001198000000000, -0.0000311500000000, 0.0001369700000000 ] - [ -0.0002685100000000, 0.0003931800000000, -0.0001008000000000 ] - [ -0.0015430300000000, -0.0008570000000000, -0.0004332300000000 ] - [ 0.0091547900000000, -0.0034551000000000, 0.0089063300000000 ] - [ -0.0004255600000000, 0.0031333900000000, 0.0006021100000000 ] - [ 0.0004518800000000, -0.0029713100000000, -0.0009210000000000 ] - [ -0.0001000600000000, -0.0015530800000000, 0.0001064100000000 ] - [ -0.0025839800000000, -0.0031779000000000, -0.0014406900000000 ] - [ -0.0000634800000000, -0.0018330000000000, 0.0009857300000000 ] - [ -0.0003866000000000, 0.0011897700000000, -0.0152282500000000 ] - [ 0.0001823800000000, 0.0005340600000000, -0.0000740000000000 ] - [ -0.0106168500000000, 0.0016834800000000, 0.0062678700000000 ] - [ -0.0006664800000000, -0.0007444500000000, -0.0013958900000000 ] - [ 0.0000632800000000, -0.0004949700000000, -0.0001249200000000 ] - [ -0.0102499900000000, -0.0052709200000000, -0.0033915500000000 ] - [ -0.0004742900000000, 0.0018408900000000, 0.0015936000000000 ] - [ 0.0008644400000000, 0.0009100100000000, -0.0009071500000000 ] - [ 0.0000889500000000, -0.0008551800000000, 0.0014215600000000 ] - [ 0.0001032100000000, 0.0007389500000000, -0.0003120200000000 ] - [ 0.0010850500000000, 0.0005265900000000, 0.0007415400000000 ] - [ 0.0000520900000000, 0.0008452100000000, -0.0000935100000000 ] - [ -0.0001834000000000, 0.0000893400000000, -0.0000044900000000 ] - [ -0.0009065200000000, -0.0035803800000000, 0.0000342900000000 ] - [ -0.0006801600000000, -0.0006828000000000, 0.0004934600000000 ] - [ 0.0001152600000000, -0.0001509500000000, 0.0001264000000000 ] - [ -0.0001330500000000, 0.0021379400000000, 0.0010686500000000 ] - [ 0.0001076800000000, -0.0007668300000000, 0.0000932500000000 ] - [ 0.0012055900000000, 0.0047664600000000, 0.0017495800000000 ] - [ 0.0000605600000000, 0.0010215300000000, -0.0000615400000000 ] - [ -0.0000831200000000, -0.0005779700000000, 0.0001034400000000 ] - [ -0.0008271800000000, 0.0008466200000000, -0.0010814300000000 ] - [ 0.0001849100000000, -0.0003393800000000, -0.0000196800000000 ] - [ 0.0006020700000000, -0.0007241100000000, -0.0014730700000000 ] - [ 0.0002467400000000, 0.0004278000000000, 0.0005971000000000 ] - [ 0.0002763500000000, 0.0000573800000000, 0.0003807400000000 ] - [ 0.0000020000000000, 0.0008538800000000, 0.0000182000000000 ] - [ -0.0039397600000000, 0.0040673700000000, 0.0029547500000000 ] - [ -0.0010476800000000, 0.0008510100000000, 0.0004648500000000 ] - [ -0.0002793400000000, -0.0010125000000000, 0.0006903400000000 ] - [ -0.0000204400000000, -0.0003954000000000, -0.0000711100000000 ] - [ -0.0004362400000000, -0.0013045300000000, -0.0001886900000000 ] - [ 0.0001790300000000, 0.0007129000000000, -0.0000473400000000 ] - [ 0.0010603700000000, -0.0083638300000000, 0.0017890000000000 ] - [ 0.0041596700000000, -0.0002322500000000, -0.0010544000000000 ] - [ -0.0005698300000000, -0.0020716700000000, -0.0001687800000000 ] - [ -0.0006597300000000, 0.0007182900000000, -0.0013577900000000 ] - [ -0.0001882100000000, 0.0000348800000000, -0.0002709000000000 ] - [ 0.0005445000000000, 0.0003508000000000, -0.0004488200000000 ] - [ -0.0024672500000000, -0.0031853600000000, 0.0037215100000000 ] - [ -0.0011109800000000, -0.0016829500000000, 0.0005191900000000 ] - [ -0.0004025300000000, -0.0005459600000000, -0.0007869300000000 ] - [ 0.0001903800000000, -0.0004142800000000, 0.0001061800000000 ] - [ 0.0000338700000000, -0.0007442900000000, 0.0000644500000000 ] - [ 0.0000744500000000, 0.0003279700000000, -0.0001344400000000 ] - [ 0.0006044200000000, 0.0010832800000000, -0.0005106700000000 ] - [ -0.0001948700000000, -0.0000281400000000, -0.0001896100000000 ] - [ -0.0001040600000000, 0.0005883700000000, 0.0000973500000000 ] - [ -0.0000161300000000, -0.0002995400000000, -0.0001692700000000 ] - [ 0.0007231800000000, -0.0015743500000000, 0.0004869100000000 ] - [ -0.0000605300000000, -0.0005100600000000, 0.0000545700000000 ] - [ -0.0006822900000000, -0.0001910200000000, -0.0002195400000000 ] - [ 0.0062658400000000, -0.0014159300000000, -0.0139111100000000 ] - [ -0.0002231700000000, -0.0003473700000000, -0.0001342600000000 ] - [ -0.0001510400000000, -0.0003674200000000, 0.0001681700000000 ] - [ 0.0003223500000000, -0.0009129400000000, -0.0001080600000000 ] - [ 0.0005796700000000, -0.0000259400000000, 0.0001948500000000 ] - [ 0.0001307000000000, -0.0017030700000000, -0.0001973200000000 ] - [ 0.0010696700000000, -0.0014476300000000, 0.0010034700000000 ] - [ 0.0005531300000000, -0.0014634300000000, -0.0005915800000000 ] - [ -0.0007265800000000, -0.0008754500000000, 0.0002541600000000 ] - [ -0.0001145200000000, 0.0004935700000000, 0.0000787900000000 ] - [ -0.0006896100000000, 0.0001397000000000, 0.0007455200000000 ] - [ 0.0016846500000000, -0.0151788900000000, 0.0121257600000000 ] - [ -0.0000876100000000, -0.0006670600000000, 0.0001028900000000 ] - [ 0.0001645100000000, 0.0020684700000000, 0.0001322800000000 ] - [ 0.0000618800000000, -0.0006275900000000, 0.0001185800000000 ] - [ -0.0000120400000000, -0.0007997200000000, -0.0000612800000000 ] - [ -0.0001182400000000, 0.0003975300000000, 0.0000281300000000 ] - [ 0.0000284000000000, -0.0007991700000000, -0.0000304500000000 ] - [ 0.0101025400000000, -0.0039827900000000, -0.0029607500000000 ] - [ 0.0015520400000000, -0.0007279800000000, -0.0006990500000000 ] - [ 0.0011690000000000, -0.0014849900000000, 0.0006012200000000 ] - [ 0.0004218600000000, 0.0000670600000000, 0.0001988500000000 ] - [ 0.0002076800000000, -0.0018914700000000, 0.0000245300000000 ] - [ -0.0000408800000000, -0.0007094600000000, 0.0000104000000000 ] - [ -0.0006629500000000, -0.0007930600000000, 0.0006867100000000 ] - [ -0.0012076300000000, 0.0009043200000000, 0.0006655700000000 ] - [ -0.0002434400000000, 0.0006881100000000, 0.0001608900000000 ] - [ 0.0008658800000000, 0.0006593100000000, -0.0057393000000000 ] - [ -0.0009291000000000, -0.0003159800000000, 0.0007659200000000 ] - [ 0.0007676500000000, -0.0010808700000000, -0.0000734800000000 ] - [ 0.0022138300000000, -0.0050446000000000, 0.0036015000000000 ] - [ 0.0003985200000000, -0.0014164800000000, 0.0000759600000000 ] - [ 0.0009927600000000, 0.0009829100000000, 0.0040356000000000 ] - [ -0.0002154300000000, -0.0006648100000000, -0.0001523100000000 ] - [ 0.0236330700000000, -0.0362554100000000, -0.0262179200000000 ] - [ 0.0020279800000000, 0.0016368900000000, -0.0011353000000000 ] - [ 0.0001523500000000, -0.0017059300000000, -0.0003181600000000 ] - [ 0.0016704600000000, 0.0077826900000000, 0.0017817200000000 ] - [ 0.0001193400000000, -0.0005649700000000, 0.0001515900000000 ] - [ -0.0004844700000000, 0.0004074300000000, -0.0006592100000000 ] - [ -0.0011782600000000, 0.0041971800000000, 0.0013717200000000 ] - [ 0.0004619800000000, -0.0003739000000000, 0.0006081000000000 ] - [ 0.0000480700000000, 0.0014488300000000, -0.0004450600000000 ] - [ 0.0004917700000000, -0.0033931400000000, 0.0037885000000000 ] - [ 0.0000198800000000, -0.0233095200000000, 0.0026841200000000 ] - [ 0.0041820900000000, 0.0002934900000000, -0.0030150000000000 ] - [ 0.0004612200000000, -0.0004556500000000, 0.0001202400000000 ] - [ -0.0000954700000000, 0.0004430800000000, -0.0002262700000000 ] - [ -0.0013244200000000, 0.0014538500000000, 0.0012972200000000 ] - [ 0.0000391500000000, 0.0011324600000000, 0.0003125700000000 ] - [ 0.0001622300000000, 0.0010935700000000, 0.0001724500000000 ] - [ 0.0005657800000000, 0.0012473800000000, -0.0003083200000000 ] - [ -0.0001754500000000, 0.0004804900000000, 0.0005025600000000 ] - [ -0.0017423100000000, 0.0025079400000000, -0.0016945600000000 ] - [ -0.0000180800000000, 0.0005204000000000, 0.0000439900000000 ] - [ 0.0004178900000000, 0.0004670100000000, -0.0006333600000000 ] - [ -0.0001601500000000, 0.0024293200000000, 0.0000556900000000 ] - [ 0.0000193700000000, -0.0002179200000000, -0.0000105000000000 ] - [ -0.0004708900000000, 0.0043872800000000, 0.0017261800000000 ] - [ -0.0047249800000000, -0.0004670900000000, -0.0000443900000000 ] - [ -0.0006956800000000, -0.0002818500000000, 0.0004911600000000 ] - [ 0.0020051200000000, 0.0018104200000000, 0.0002409900000000 ] - [ 0.0001019000000000, -0.0009244400000000, -0.0000479000000000 ] - [ 0.0001039600000000, 0.0008653600000000, 0.0000959300000000 ] - [ -0.0000402000000000, 0.0005720900000000, -0.0001051500000000 ] - [ 0.0004870700000000, 0.0003379300000000, -0.0002762400000000 ] - [ 0.0000459700000000, 0.0042261800000000, 0.0022058900000000 ] - [ -0.0007387500000000, -0.0146738300000000, -0.0026348800000000 ] - [ 0.0015781800000000, 0.0046635800000000, -0.0010803100000000 ] - [ 0.0009035500000000, -0.0000258800000000, 0.0009163500000000 ] - [ -0.0002217700000000, 0.0015403500000000, 0.0001233600000000 ] - [ 0.0000225200000000, 0.0003099400000000, 0.0000498200000000 ] - [ 0.0000831900000000, -0.0006440600000000, 0.0001336800000000 ] - [ -0.0000860900000000, -0.0016819700000000, -0.0004073800000000 ] - [ -0.0001564400000000, 0.0015598100000000, 0.0003373500000000 ] - [ 0.0000905800000000, -0.0015347300000000, -0.0011128100000000 ] - [ -0.0006392700000000, 0.0006336300000000, -0.0008132500000000 ] - [ 0.0001676200000000, -0.0004038700000000, -0.0004065600000000 ] - [ 0.0002646400000000, -0.0004442700000000, 0.0003416700000000 ] - [ 0.0001900500000000, 0.0008146700000000, 0.0002681400000000 ] - [ -0.0000559700000000, -0.0007936600000000, -0.0001194600000000 ] - [ 0.0026442300000000, 0.0031928500000000, 0.0018963700000000 ] - [ -0.0029684400000000, -0.0051447300000000, -0.0001921900000000 ] - [ 0.0000003800000000, -0.0022869300000000, -0.0000818300000000 ] - [ -0.0004116800000000, 0.0007975000000000, -0.0002549000000000 ] - [ -0.0005043500000000, 0.0012896800000000, 0.0000226900000000 ] - [ -0.0015838000000000, -0.0037456600000000, 0.0013937900000000 ] - [ 0.0003866300000000, 0.0021108100000000, -0.0000929800000000 ] - [ -0.0050794900000000, -0.0004898700000000, -0.0035515600000000 ] - [ 0.0017017700000000, 0.0026061700000000, -0.0043261800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0626490200000000, -0.0317973900000000, -0.2046549800000000 ] - [ 0.0021229000000000, -0.0006657900000000, 0.0027176600000000 ] - [ -0.0002567000000000, 0.0006725200000000, 0.0010258200000000 ] - [ 0.0000827300000000, -0.0000352300000000, 0.0010813000000000 ] - [ -0.0001214800000000, 0.0002100600000000, 0.0011500000000000 ] - [ 0.0006731000000000, -0.0000539800000000, 0.0011544200000000 ] - [ 0.0004412800000000, 0.0008066300000000, 0.0003124300000000 ] - [ 0.0007206100000000, 0.0021096200000000, -0.0006771100000000 ] - [ -0.0013475300000000, 0.0015122900000000, 0.0003538500000000 ] - [ -0.0001359100000000, -0.0002035100000000, 0.0005558900000000 ] - [ -0.0002598900000000, -0.0004002900000000, 0.0015396600000000 ] - [ 0.0052258600000000, 0.0039319600000000, 0.0008583300000000 ] - [ 0.0082925200000000, -0.0091153900000000, 0.0010637400000000 ] - [ 0.0019731900000000, -0.0011782300000000, -0.0031284900000000 ] - [ -0.0002294800000000, 0.0004764000000000, -0.0018610600000000 ] - [ -0.0001214400000000, 0.0004013300000000, -0.0003829000000000 ] - [ 0.0003186600000000, 0.0024346600000000, -0.0030639300000000 ] - [ 0.0000233100000000, 0.0009651800000000, -0.0006319300000000 ] - [ 0.0013302800000000, 0.0153999000000000, 0.0239417000000000 ] - [ -0.0000170400000000, -0.0003762400000000, 0.0014257200000000 ] - [ -0.0161635500000000, -0.0070591000000000, 0.0014962300000000 ] - [ 0.0012233800000000, 0.0020578800000000, 0.0035202300000000 ] - [ -0.0000516800000000, 0.0001773900000000, 0.0002972200000000 ] - [ 0.0033958600000000, 0.0033235700000000, -0.0031872400000000 ] - [ -0.0009780400000000, -0.0015743700000000, 0.0037932300000000 ] - [ -0.0010913100000000, -0.0002108800000000, 0.0035889200000000 ] - [ 0.0000559000000000, -0.0008363300000000, 0.0012186600000000 ] - [ 0.0000784400000000, -0.0003225000000000, 0.0000805400000000 ] - [ 0.0010128000000000, -0.0005529600000000, 0.0006374400000000 ] - [ -0.0008403800000000, 0.0005617800000000, 0.0008442500000000 ] - [ 0.0000884800000000, -0.0002894000000000, 0.0014262500000000 ] - [ -0.0008529100000000, -0.0010892400000000, -0.0007296700000000 ] - [ -0.0007493600000000, -0.0010861500000000, 0.0006410700000000 ] - [ 0.0000564900000000, -0.0001563200000000, 0.0004760400000000 ] - [ -0.0001679500000000, -0.0019459900000000, 0.0029439900000000 ] - [ 0.0000164600000000, 0.0000471900000000, 0.0006759300000000 ] - [ 0.0125063800000000, -0.0023163400000000, 0.0151487900000000 ] - [ -0.0002061500000000, 0.0000470700000000, 0.0027936800000000 ] - [ 0.0000699400000000, 0.0001070700000000, 0.0009573000000000 ] - [ 0.0008024900000000, 0.0010606000000000, 0.0026076300000000 ] - [ -0.0002474600000000, 0.0001157200000000, 0.0006925700000000 ] - [ -0.0003949900000000, 0.0015241700000000, 0.0027428700000000 ] - [ 0.0010710300000000, -0.0011250100000000, 0.0014963200000000 ] - [ -0.0000295600000000, -0.0004311300000000, 0.0015926800000000 ] - [ 0.0004387300000000, 0.0002560200000000, 0.0018743900000000 ] - [ -0.0112981300000000, -0.0022877500000000, 0.0039692000000000 ] - [ -0.0008021400000000, -0.0008099400000000, -0.0014956200000000 ] - [ -0.0001108200000000, -0.0001477400000000, 0.0001845600000000 ] - [ 0.0000082900000000, 0.0000542200000000, 0.0004917000000000 ] - [ 0.0003219800000000, 0.0001032300000000, -0.0000503900000000 ] - [ -0.0005766600000000, 0.0002625900000000, -0.0008556500000000 ] - [ -0.0002764300000000, 0.0017935300000000, -0.0016441900000000 ] - [ -0.0010626000000000, 0.0005714500000000, -0.0025677400000000 ] - [ 0.0002753000000000, 0.0002837800000000, -0.0006964300000000 ] - [ 0.0011076400000000, 0.0012708400000000, 0.0003662100000000 ] - [ 0.0004175900000000, 0.0003214900000000, 0.0006851500000000 ] - [ -0.0007483800000000, 0.0007103900000000, 0.0003238100000000 ] - [ -0.0003082300000000, -0.0026141700000000, -0.0019789000000000 ] - [ 0.0000112200000000, 0.0002464500000000, -0.0010934700000000 ] - [ 0.0002488900000000, 0.0003949600000000, 0.0005498800000000 ] - [ 0.0002913300000000, -0.0001789000000000, 0.0004996800000000 ] - [ 0.0000996400000000, 0.0000087600000000, 0.0007344900000000 ] - [ -0.0002813100000000, 0.0000813500000000, 0.0007579300000000 ] - [ -0.0013637700000000, -0.0002494200000000, 0.0016949500000000 ] - [ 0.0001351700000000, 0.0001101100000000, 0.0006715900000000 ] - [ 0.0001283000000000, 0.0000824800000000, 0.0004213800000000 ] - [ -0.0000688400000000, 0.0001775600000000, 0.0001833000000000 ] - [ 0.0002560000000000, -0.0001526400000000, -0.0015066700000000 ] - [ -0.0001647100000000, -0.0000383600000000, 0.0005043200000000 ] - [ 0.0002830100000000, 0.0001049100000000, -0.0005293800000000 ] - [ -0.0104884200000000, 0.0160709500000000, 0.0187618900000000 ] - [ 0.0001451200000000, 0.0002837500000000, 0.0009166400000000 ] - [ -0.0000294100000000, -0.0001529000000000, -0.0001470400000000 ] - [ -0.0002606700000000, 0.0001501000000000, -0.0004774100000000 ] - [ 0.0005686900000000, -0.0003866000000000, -0.0003410300000000 ] - [ 0.0000059200000000, -0.0001927000000000, 0.0005148100000000 ] - [ 0.0007469300000000, -0.0008316900000000, 0.0006484500000000 ] - [ -0.0003964100000000, 0.0002979000000000, 0.0000048000000000 ] - [ -0.0004882700000000, -0.0007466800000000, -0.0015111500000000 ] - [ -0.0003061800000000, -0.0002715800000000, 0.0007068800000000 ] - [ -0.0004956700000000, -0.0012992300000000, 0.0006313800000000 ] - [ 0.0011629700000000, -0.0125747600000000, 0.0022484900000000 ] - [ -0.0001146200000000, -0.0000209800000000, -0.0002160300000000 ] - [ 0.0019332000000000, -0.0003480100000000, -0.0021147200000000 ] - [ 0.0001536500000000, 0.0000882100000000, 0.0001471400000000 ] - [ 0.0000935700000000, 0.0000522200000000, -0.0005558800000000 ] - [ 0.0000166400000000, 0.0000366500000000, -0.0016657600000000 ] - [ 0.0003048900000000, 0.0006773000000000, -0.0006006900000000 ] - [ -0.0028905700000000, 0.0022595000000000, -0.0040722700000000 ] - [ -0.0003919100000000, 0.0005796300000000, -0.0003735800000000 ] - [ 0.0005622200000000, -0.0011285200000000, -0.0004159700000000 ] - [ -0.0000254100000000, -0.0002912500000000, -0.0006804300000000 ] - [ 0.0000265500000000, 0.0002602000000000, -0.0008609500000000 ] - [ -0.0002203100000000, -0.0001127800000000, 0.0003509100000000 ] - [ -0.0003069200000000, 0.0000484800000000, 0.0015281300000000 ] - [ -0.0020483700000000, -0.0002217500000000, 0.0007294600000000 ] - [ 0.0005365400000000, -0.0007413400000000, -0.0025191900000000 ] - [ 0.0006621900000000, 0.0043976200000000, -0.0030043300000000 ] - [ 0.0012745500000000, -0.0008989900000000, -0.0017137200000000 ] - [ -0.0015368100000000, 0.0008318500000000, 0.0015000500000000 ] - [ -0.0065251600000000, -0.0039250100000000, 0.0018348600000000 ] - [ 0.0010278800000000, 0.0004172700000000, -0.0032883200000000 ] - [ -0.0028156200000000, -0.0053181800000000, -0.0045168600000000 ] - [ -0.0008886000000000, -0.0001401300000000, -0.0013754500000000 ] - [ -0.0492388700000000, 0.0286553400000000, 0.0798490900000000 ] - [ 0.0024151400000000, 0.0029999700000000, -0.0002056700000000 ] - [ -0.0011744800000000, 0.0010714900000000, -0.0017659100000000 ] - [ 0.0016474500000000, 0.0017652000000000, 0.0058212300000000 ] - [ 0.0002390800000000, 0.0000457400000000, -0.0010348400000000 ] - [ -0.0003166900000000, 0.0006649300000000, -0.0014168300000000 ] - [ 0.0006094600000000, -0.0016140800000000, 0.0011702600000000 ] - [ -0.0007969000000000, -0.0006925400000000, -0.0016787200000000 ] - [ 0.0000152600000000, -0.0000217700000000, -0.0007608300000000 ] - [ -0.0013180100000000, 0.0029558100000000, -0.0092657500000000 ] - [ -0.0018694900000000, -0.0034838700000000, 0.0287881300000000 ] - [ 0.0013248000000000, 0.0038771900000000, 0.0037788900000000 ] - [ 0.0000157000000000, 0.0000314900000000, 0.0013932000000000 ] - [ -0.0001014600000000, 0.0003286800000000, -0.0002038600000000 ] - [ 0.0007353300000000, -0.0008613100000000, 0.0005081000000000 ] - [ -0.0001295400000000, -0.0001463300000000, -0.0008866900000000 ] - [ -0.0002548600000000, -0.0005347300000000, -0.0006889900000000 ] - [ -0.0000307000000000, -0.0000198200000000, 0.0005181500000000 ] - [ -0.0001956000000000, -0.0005571100000000, -0.0001038900000000 ] - [ 0.0004367400000000, 0.0000530400000000, 0.0014591100000000 ] - [ 0.0001624900000000, -0.0001363000000000, -0.0004548600000000 ] - [ 0.0000093600000000, 0.0004480600000000, -0.0007965000000000 ] - [ -0.0005828200000000, 0.0004162100000000, 0.0006040000000000 ] - [ 0.0000581700000000, 0.0001400500000000, -0.0010576400000000 ] - [ 0.0000618000000000, -0.0006024300000000, 0.0003128600000000 ] - [ -0.0029184900000000, 0.0015638600000000, 0.0025704700000000 ] - [ 0.0008911200000000, -0.0004550700000000, -0.0017145000000000 ] - [ -0.0005386100000000, -0.0019172600000000, 0.0017710700000000 ] - [ 0.0000056300000000, 0.0001507000000000, 0.0010049700000000 ] - [ -0.0000502500000000, -0.0001309000000000, 0.0003633700000000 ] - [ -0.0000037400000000, 0.0000118500000000, -0.0003658100000000 ] - [ 0.0003803800000000, 0.0001589400000000, -0.0012802400000000 ] - [ -0.0004724300000000, -0.0070844600000000, 0.0000550100000000 ] - [ -0.0001270200000000, 0.0003384700000000, 0.0226199200000000 ] - [ -0.0000565800000000, 0.0002784000000000, 0.0014949200000000 ] - [ -0.0015065800000000, -0.0010108200000000, -0.0026626100000000 ] - [ 0.0004707700000000, -0.0006453500000000, -0.0008366500000000 ] - [ -0.0001073000000000, -0.0001079300000000, -0.0012197300000000 ] - [ -0.0002999600000000, 0.0004242700000000, -0.0039042300000000 ] - [ -0.0002327900000000, 0.0006399500000000, -0.0070211600000000 ] - [ 0.0002516300000000, -0.0005788100000000, -0.0011076400000000 ] - [ 0.0014875100000000, 0.0011480700000000, -0.0043733600000000 ] - [ -0.0002845300000000, 0.0005036000000000, -0.0011065600000000 ] - [ 0.0002428700000000, 0.0006703400000000, -0.0000038900000000 ] - [ -0.0001264700000000, -0.0003260900000000, -0.0003404900000000 ] - [ -0.0002233700000000, -0.0001244000000000, -0.0007631700000000 ] - [ 0.0005457400000000, 0.0003592500000000, -0.0017903800000000 ] - [ -0.0010169100000000, -0.0013181000000000, 0.0003467300000000 ] - [ 0.0065462700000000, -0.0019702700000000, 0.0015785000000000 ] - [ -0.0002201200000000, -0.0033664100000000, 0.0168498700000000 ] - [ -0.0000238300000000, -0.0001969700000000, 0.0015214000000000 ] - [ -0.0002360500000000, 0.0000011500000000, 0.0007939200000000 ] - [ 0.0033871600000000, -0.0011566000000000, 0.0026974700000000 ] - [ 0.0006940800000000, 0.0002943400000000, 0.0007202600000000 ] - [ -0.0050254800000000, 0.0041232300000000, 0.0031455200000000 ] - [ 0.0009244400000000, 0.0026151500000000, -0.0030273000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0610567700000000, 0.0284211900000000, 0.2059229900000000 ] - [ -0.0021026400000000, 0.0006605100000000, -0.0027132300000000 ] - [ 0.0002816400000000, -0.0006665700000000, -0.0010151100000000 ] - [ -0.0000884900000000, 0.0000183100000000, -0.0010845300000000 ] - [ 0.0001053700000000, -0.0001900500000000, -0.0011367700000000 ] - [ -0.0006715400000000, 0.0000527800000000, -0.0011715200000000 ] - [ -0.0004330200000000, -0.0008079400000000, -0.0003202500000000 ] - [ -0.0007164000000000, -0.0021139600000000, 0.0007076400000000 ] - [ 0.0013389400000000, -0.0014978900000000, -0.0003748800000000 ] - [ 0.0001290600000000, 0.0002118900000000, -0.0005627200000000 ] - [ 0.0002649700000000, 0.0004060800000000, -0.0015254200000000 ] - [ -0.0052168100000000, -0.0039145700000000, -0.0008466100000000 ] - [ -0.0082430400000000, 0.0090717600000000, -0.0011143200000000 ] - [ -0.0019724700000000, 0.0011719300000000, 0.0031369600000000 ] - [ 0.0002065900000000, -0.0004681400000000, 0.0018709200000000 ] - [ 0.0001331900000000, -0.0004027000000000, 0.0003769300000000 ] - [ -0.0002986000000000, -0.0024444300000000, 0.0030606900000000 ] - [ -0.0000374200000000, -0.0009560700000000, 0.0006384000000000 ] - [ -0.0013261200000000, -0.0150925300000000, -0.0235880400000000 ] - [ 0.0000205400000000, 0.0003724300000000, -0.0014235100000000 ] - [ 0.0162073900000000, 0.0070833300000000, -0.0014557700000000 ] - [ -0.0012109300000000, -0.0020460500000000, -0.0035177800000000 ] - [ 0.0000556600000000, -0.0001609500000000, -0.0002768400000000 ] - [ -0.0033761500000000, -0.0032969900000000, 0.0032254600000000 ] - [ 0.0009826600000000, 0.0015767600000000, -0.0038019600000000 ] - [ 0.0010882500000000, 0.0001940500000000, -0.0035829700000000 ] - [ -0.0000710700000000, 0.0008341000000000, -0.0012256000000000 ] - [ -0.0000753700000000, 0.0003285900000000, -0.0000764900000000 ] - [ -0.0010111700000000, 0.0005457900000000, -0.0006469800000000 ] - [ 0.0008300300000000, -0.0005724900000000, -0.0008418300000000 ] - [ -0.0000917000000000, 0.0002892300000000, -0.0014230800000000 ] - [ 0.0008470400000000, 0.0010918300000000, 0.0007219600000000 ] - [ 0.0007688800000000, 0.0010881800000000, -0.0006313200000000 ] - [ -0.0000453800000000, 0.0001571200000000, -0.0004821000000000 ] - [ 0.0001734500000000, 0.0019291600000000, -0.0029343300000000 ] - [ -0.0000222500000000, -0.0000420700000000, -0.0006780600000000 ] - [ -0.0126787000000000, 0.0023499900000000, -0.0153333400000000 ] - [ 0.0001996700000000, -0.0000493100000000, -0.0028011800000000 ] - [ -0.0000699000000000, -0.0001233600000000, -0.0009579200000000 ] - [ -0.0008154400000000, -0.0010734500000000, -0.0026148300000000 ] - [ 0.0002338900000000, -0.0001057400000000, -0.0006968400000000 ] - [ 0.0004075500000000, -0.0015434600000000, -0.0027674000000000 ] - [ -0.0010691000000000, 0.0011395100000000, -0.0014993400000000 ] - [ 0.0000212100000000, 0.0004319900000000, -0.0015755800000000 ] - [ -0.0004367500000000, -0.0002676400000000, -0.0018760800000000 ] - [ 0.0112333900000000, 0.0022724400000000, -0.0039988600000000 ] - [ 0.0008161300000000, 0.0008137200000000, 0.0015047700000000 ] - [ 0.0001069300000000, 0.0001529300000000, -0.0001684600000000 ] - [ 0.0000024900000000, -0.0000559300000000, -0.0005001000000000 ] - [ -0.0003308600000000, -0.0000928500000000, 0.0000517400000000 ] - [ 0.0005924200000000, -0.0002675800000000, 0.0008602800000000 ] - [ 0.0002669800000000, -0.0017788700000000, 0.0016316800000000 ] - [ 0.0010563500000000, -0.0005562000000000, 0.0025775600000000 ] - [ -0.0002602300000000, -0.0002643900000000, 0.0007046700000000 ] - [ -0.0011061900000000, -0.0012913200000000, -0.0003593300000000 ] - [ -0.0004148400000000, -0.0003347200000000, -0.0006744800000000 ] - [ 0.0007346300000000, -0.0007120500000000, -0.0003134700000000 ] - [ 0.0003104600000000, 0.0026236900000000, 0.0019677900000000 ] - [ -0.0000043800000000, -0.0002390000000000, 0.0011025000000000 ] - [ -0.0002431500000000, -0.0004015000000000, -0.0005615700000000 ] - [ -0.0002888700000000, 0.0001798800000000, -0.0005074300000000 ] - [ -0.0001013400000000, -0.0000012400000000, -0.0007279400000000 ] - [ 0.0002837400000000, -0.0000896700000000, -0.0007570900000000 ] - [ 0.0013843700000000, 0.0002424100000000, -0.0016927600000000 ] - [ -0.0001342400000000, -0.0001015800000000, -0.0006726900000000 ] - [ -0.0001418600000000, -0.0000838000000000, -0.0004137400000000 ] - [ 0.0000742300000000, -0.0001875400000000, -0.0001759000000000 ] - [ -0.0002384600000000, 0.0001525700000000, 0.0015046800000000 ] - [ 0.0001718800000000, 0.0000439500000000, -0.0005200500000000 ] - [ -0.0002867800000000, -0.0001084100000000, 0.0005258100000000 ] - [ 0.0106717700000000, -0.0162991000000000, -0.0190274000000000 ] - [ -0.0001516100000000, -0.0002840300000000, -0.0009129800000000 ] - [ 0.0000214900000000, 0.0001554600000000, 0.0001513100000000 ] - [ 0.0002794600000000, -0.0001626500000000, 0.0004828300000000 ] - [ -0.0005708600000000, 0.0003811700000000, 0.0003546700000000 ] - [ -0.0000095900000000, 0.0002146300000000, -0.0005211600000000 ] - [ -0.0007612000000000, 0.0008352500000000, -0.0006365300000000 ] - [ 0.0003746200000000, -0.0003163300000000, -0.0000150700000000 ] - [ 0.0004664600000000, 0.0007443000000000, 0.0015014500000000 ] - [ 0.0002904600000000, 0.0002722900000000, -0.0007111600000000 ] - [ 0.0005015600000000, 0.0013001000000000, -0.0006414600000000 ] - [ -0.0011648400000000, 0.0126068800000000, -0.0022277800000000 ] - [ 0.0001242900000000, 0.0000193800000000, 0.0002206800000000 ] - [ -0.0019385500000000, 0.0003509700000000, 0.0021248900000000 ] - [ -0.0001583600000000, -0.0000938900000000, -0.0001330200000000 ] - [ -0.0000991800000000, -0.0000442800000000, 0.0005500100000000 ] - [ -0.0000123900000000, -0.0000440400000000, 0.0016633700000000 ] - [ -0.0003169500000000, -0.0006800600000000, 0.0005853900000000 ] - [ 0.0029274500000000, -0.0023009300000000, 0.0040584600000000 ] - [ 0.0004097600000000, -0.0005904400000000, 0.0003512700000000 ] - [ -0.0005490800000000, 0.0011372800000000, 0.0004200100000000 ] - [ 0.0000208200000000, 0.0002995000000000, 0.0006820300000000 ] - [ -0.0000233500000000, -0.0002636000000000, 0.0008697600000000 ] - [ 0.0002170700000000, 0.0001057900000000, -0.0003618400000000 ] - [ 0.0003166000000000, -0.0000421500000000, -0.0015156600000000 ] - [ 0.0020543600000000, 0.0002151800000000, -0.0007287400000000 ] - [ -0.0005419900000000, 0.0007503500000000, 0.0024929800000000 ] - [ -0.0006797600000000, -0.0043769900000000, 0.0030163400000000 ] - [ -0.0012637200000000, 0.0008875200000000, 0.0017074200000000 ] - [ 0.0015332500000000, -0.0008367400000000, -0.0014991300000000 ] - [ 0.0065438900000000, 0.0039517900000000, -0.0018646100000000 ] - [ -0.0010388800000000, -0.0004061400000000, 0.0032914500000000 ] - [ 0.0028280000000000, 0.0053446600000000, 0.0045247900000000 ] - [ 0.0008923300000000, 0.0001468900000000, 0.0013686800000000 ] - [ 0.0462426100000000, -0.0269362900000000, -0.0775735100000000 ] - [ -0.0024014200000000, -0.0029642900000000, 0.0002060800000000 ] - [ 0.0011695000000000, -0.0010572700000000, 0.0017729400000000 ] - [ -0.0016404900000000, -0.0017475700000000, -0.0058281500000000 ] - [ -0.0002372400000000, -0.0000415100000000, 0.0010367900000000 ] - [ 0.0003161100000000, -0.0006725700000000, 0.0014140900000000 ] - [ -0.0006057500000000, 0.0016334800000000, -0.0011584000000000 ] - [ 0.0008025800000000, 0.0006995700000000, 0.0016770200000000 ] - [ -0.0000154100000000, 0.0000162700000000, 0.0007623300000000 ] - [ 0.0013016300000000, -0.0029387600000000, 0.0092343800000000 ] - [ 0.0026736800000000, 0.0048125000000000, -0.0323023200000000 ] - [ -0.0013403300000000, -0.0038854000000000, -0.0037619100000000 ] - [ -0.0000309600000000, -0.0000300800000000, -0.0014058600000000 ] - [ 0.0000996300000000, -0.0003243800000000, 0.0002027500000000 ] - [ -0.0007263400000000, 0.0008882100000000, -0.0005307400000000 ] - [ 0.0001345800000000, 0.0001506400000000, 0.0008973600000000 ] - [ 0.0002668000000000, 0.0005375300000000, 0.0006861400000000 ] - [ 0.0000312200000000, 0.0000211500000000, -0.0005238600000000 ] - [ 0.0001905200000000, 0.0005508600000000, 0.0001072000000000 ] - [ -0.0004328800000000, -0.0000639700000000, -0.0014689200000000 ] - [ -0.0001632700000000, 0.0001258700000000, 0.0004675000000000 ] - [ -0.0000129200000000, -0.0004625900000000, 0.0007982900000000 ] - [ 0.0005767600000000, -0.0004476200000000, -0.0006085800000000 ] - [ -0.0000572500000000, -0.0001407500000000, 0.0010600700000000 ] - [ -0.0000595300000000, 0.0005963000000000, -0.0003205400000000 ] - [ 0.0029316500000000, -0.0015686400000000, -0.0025715900000000 ] - [ -0.0008980500000000, 0.0004559800000000, 0.0017178900000000 ] - [ 0.0005372700000000, 0.0019173900000000, -0.0017678000000000 ] - [ -0.0000054900000000, -0.0001504300000000, -0.0010095200000000 ] - [ 0.0000489300000000, 0.0001302400000000, -0.0003658200000000 ] - [ 0.0000031200000000, -0.0000155500000000, 0.0003672000000000 ] - [ -0.0003803300000000, -0.0001586300000000, 0.0012759100000000 ] - [ 0.0004693900000000, 0.0070385900000000, -0.0000666800000000 ] - [ 0.0006009600000000, -0.0001461800000000, -0.0224119600000000 ] - [ 0.0000555000000000, -0.0003128300000000, -0.0015012900000000 ] - [ 0.0014937200000000, 0.0010236200000000, 0.0026584100000000 ] - [ -0.0004969100000000, 0.0006136400000000, 0.0008387100000000 ] - [ 0.0001273900000000, 0.0001255300000000, 0.0012127400000000 ] - [ 0.0003005100000000, -0.0004125700000000, 0.0039219800000000 ] - [ 0.0002288200000000, -0.0006338400000000, 0.0070228200000000 ] - [ -0.0002388100000000, 0.0005961200000000, 0.0011033200000000 ] - [ -0.0014696700000000, -0.0011470800000000, 0.0043839500000000 ] - [ 0.0002842000000000, -0.0004997700000000, 0.0011156200000000 ] - [ -0.0002382100000000, -0.0006740400000000, 0.0000005600000000 ] - [ 0.0001465700000000, 0.0003302700000000, 0.0003323800000000 ] - [ 0.0002159000000000, 0.0001064000000000, 0.0007641700000000 ] - [ -0.0005549500000000, -0.0003611400000000, 0.0018117700000000 ] - [ 0.0010053600000000, 0.0012948800000000, -0.0003563900000000 ] - [ -0.0065714900000000, 0.0019801600000000, -0.0016005700000000 ] - [ 0.0002337700000000, 0.0033748000000000, -0.0169018200000000 ] - [ 0.0000307900000000, 0.0001922400000000, -0.0015183200000000 ] - [ 0.0002371000000000, 0.0000044900000000, -0.0008025900000000 ] - [ -0.0034086000000000, 0.0011434300000000, -0.0026869600000000 ] - [ -0.0006977500000000, -0.0002637700000000, -0.0007226300000000 ] - [ 0.0050203700000000, -0.0041536900000000, -0.0031870300000000 ] - [ -0.0009278400000000, -0.0026320400000000, 0.0030070700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007011500000000, 0.0002464900000000, 0.0005393800000000 ] - [ -0.0001858900000000, 0.0021619600000000, 0.0011454100000000 ] - [ 0.0362466700000000, -0.0275259100000000, 0.0249189600000000 ] - [ -0.0023671300000000, -0.0004830000000000, -0.0000288700000000 ] - [ -0.0077594500000000, -0.0001725100000000, -0.0017535800000000 ] - [ -0.0017710200000000, 0.0012554300000000, 0.0003063100000000 ] - [ -0.0006476000000000, -0.0004455100000000, 0.0044075800000000 ] - [ 0.0006749800000000, -0.0001396800000000, -0.0000265400000000 ] - [ -0.0006792000000000, -0.0004556300000000, -0.0043732700000000 ] - [ -0.0032943300000000, -0.0000657000000000, -0.0008655700000000 ] - [ -0.0053630700000000, 0.0065680100000000, -0.0022285400000000 ] - [ -0.0005413600000000, 0.0007296600000000, 0.0013175300000000 ] - [ 0.0005218200000000, 0.0002959400000000, 0.0001748100000000 ] - [ -0.0001771600000000, 0.0002665000000000, 0.0001681800000000 ] - [ 0.0014840300000000, -0.0000745600000000, -0.0000580800000000 ] - [ -0.0005397500000000, 0.0007284400000000, -0.0013278700000000 ] - [ 0.0015167700000000, -0.0000699400000000, 0.0000668700000000 ] - [ 0.0027225900000000, 0.0010195700000000, -0.0028256700000000 ] - [ 0.0027134200000000, 0.0009858700000000, 0.0028096300000000 ] - [ 0.0004656700000000, 0.0000554600000000, -0.0000344600000000 ] - [ 0.0006080400000000, 0.0004252600000000, 0.0000500500000000 ] - [ 0.0360433300000000, -0.0280303500000000, -0.0253789200000000 ] - [ -0.0025089000000000, 0.0000622600000000, -0.0003607900000000 ] - [ 0.0002007400000000, -0.0000674200000000, 0.0001397700000000 ] - [ 0.0052339600000000, -0.0008908300000000, 0.0006700700000000 ] - [ 0.0018408700000000, -0.0050881300000000, -0.0035976600000000 ] - [ 0.0014083600000000, -0.0004101200000000, 0.0003546500000000 ] - [ -0.0009703600000000, 0.0001067200000000, 0.0001049800000000 ] - [ -0.0004840500000000, 0.0000878600000000, 0.0005563900000000 ] - [ -0.0017117600000000, -0.0010415100000000, -0.0007506900000000 ] - [ 0.0004402900000000, 0.0000553600000000, 0.0000292600000000 ] - [ 0.0010667300000000, 0.0008365100000000, 0.0005512000000000 ] - [ -0.0009652300000000, 0.0015647800000000, -0.0053234000000000 ] - [ -0.0011135300000000, -0.0001470400000000, 0.0000206700000000 ] - [ 0.0014273200000000, -0.0004123700000000, -0.0003518100000000 ] - [ 0.0018537400000000, -0.0051262900000000, 0.0035880900000000 ] - [ 0.0005209300000000, -0.0005375200000000, 0.0013117600000000 ] - [ 0.0036150800000000, 0.0016682400000000, -0.0016402900000000 ] - [ 0.0036105400000000, 0.0016635400000000, 0.0016457600000000 ] - [ 0.0014624400000000, -0.0016850800000000, 0.0002029700000000 ] - [ -0.0012898500000000, -0.0011684200000000, 0.0001552000000000 ] - [ 0.0014709900000000, -0.0016663100000000, -0.0002091000000000 ] - [ -0.0035225500000000, -0.0024150100000000, 0.0020112300000000 ] - [ 0.0775078300000000, 0.0256523500000000, -0.0456899200000000 ] - [ -0.0012898900000000, -0.0011739800000000, -0.0001504100000000 ] - [ 0.0003028000000000, -0.0000125700000000, -0.0004275400000000 ] - [ -0.0004627700000000, -0.0000390300000000, -0.0000187600000000 ] - [ -0.0002245800000000, 0.0021866800000000, -0.0011165300000000 ] - [ -0.0023605200000000, -0.0004673400000000, 0.0000226100000000 ] - [ -0.0008025200000000, 0.0005535000000000, 0.0006348800000000 ] - [ -0.0005118100000000, 0.0001252900000000, -0.0000275900000000 ] - [ 0.0006993600000000, 0.0002289500000000, -0.0005390000000000 ] - [ 0.0002266700000000, -0.0000583000000000, -0.0001433100000000 ] - [ 0.0006075900000000, 0.0004419900000000, -0.0000574900000000 ] - [ -0.0004304900000000, -0.0000655300000000, 0.0003258800000000 ] - [ -0.0024977200000000, 0.0000557100000000, 0.0003871800000000 ] - [ -0.0004504500000000, -0.0000579900000000, -0.0003200800000000 ] - [ 0.0005246000000000, 0.0003185700000000, -0.0001754100000000 ] - [ -0.0001817700000000, 0.0002649400000000, -0.0001422100000000 ] - [ 0.0001879800000000, 0.0012582400000000, 0.0009070800000000 ] - [ -0.0032894600000000, -0.0000818900000000, 0.0008421500000000 ] - [ -0.0053301800000000, 0.0065150900000000, 0.0022207200000000 ] - [ -0.0008897600000000, 0.0002932100000000, -0.0000891400000000 ] - [ 0.0002017800000000, 0.0012752100000000, -0.0009328700000000 ] - [ -0.0008986200000000, 0.0003116800000000, 0.0000864600000000 ] - [ -0.0018600500000000, -0.0001673400000000, -0.0001961600000000 ] - [ -0.0018436800000000, -0.0001863100000000, 0.0001882500000000 ] - [ -0.0006609000000000, 0.0000030200000000, 0.0007443800000000 ] - [ -0.0017638000000000, 0.0012522200000000, -0.0003320700000000 ] - [ -0.0005352100000000, 0.0001306500000000, 0.0000254900000000 ] - [ 0.0006561700000000, -0.0001450300000000, 0.0000318400000000 ] - [ -0.0078284900000000, -0.0001895500000000, 0.0017576800000000 ] - [ -0.0009743700000000, 0.0000873500000000, -0.0000980800000000 ] - [ -0.0006785500000000, -0.0003126000000000, -0.0001784200000000 ] - [ -0.0012525200000000, 0.0000230900000000, 0.0002759300000000 ] - [ 0.0052158900000000, -0.0008450000000000, -0.0006785700000000 ] - [ -0.0010263000000000, 0.0015917600000000, 0.0053466500000000 ] - [ 0.0005197600000000, -0.0005427200000000, -0.0012951200000000 ] - [ -0.0006892600000000, 0.0000016400000000, -0.0007534100000000 ] - [ -0.0011435500000000, -0.0001472400000000, -0.0000210600000000 ] - [ -0.0004712000000000, 0.0000908200000000, -0.0005514300000000 ] - [ 0.0010771400000000, 0.0008319400000000, -0.0005533100000000 ] - [ -0.0012313900000000, 0.0000172600000000, -0.0002711200000000 ] - [ -0.0006878000000000, -0.0003049700000000, 0.0001682300000000 ] - [ -0.0017143500000000, -0.0010487700000000, 0.0007862800000000 ] - [ -0.0008075900000000, 0.0000311400000000, -0.0000551500000000 ] - [ -0.0008045900000000, 0.0000079600000000, 0.0000599200000000 ] - [ -0.0013746800000000, -0.0001542000000000, 0.0003737800000000 ] - [ 0.0003028400000000, -0.0005831400000000, -0.0001420100000000 ] - [ -0.0013674700000000, -0.0001437900000000, -0.0003844900000000 ] - [ 0.0003193100000000, -0.0000116200000000, 0.0004164400000000 ] - [ -0.0004639300000000, -0.0000239500000000, 0.0000262300000000 ] - [ 0.0003103700000000, -0.0005805000000000, 0.0001740200000000 ] - [ -0.0034819700000000, -0.0024064000000000, -0.0020345500000000 ] - [ 0.0799223700000000, 0.0273579200000000, 0.0488346300000000 ] - [ -0.0007934500000000, 0.0005461900000000, -0.0006274700000000 ] - [ -0.2338487800000000, -0.0000189100000000, -0.0026878700000000 ] - [ -0.0009560100000000, -0.0002622600000000, -0.0000003100000000 ] - [ 0.0059958700000000, 0.0051839500000000, 0.0058214700000000 ] - [ 0.0010720900000000, -0.0004718500000000, -0.0003459100000000 ] - [ 0.0003223900000000, 0.0005286800000000, -0.0004665300000000 ] - [ -0.0039721300000000, -0.0058601300000000, 0.0040572200000000 ] - [ -0.0016144200000000, 0.0003902800000000, 0.0000024600000000 ] - [ 0.0029499700000000, 0.0014695200000000, 0.0000184700000000 ] - [ -0.0014639600000000, 0.0001751300000000, -0.0000164600000000 ] - [ 0.0003468900000000, -0.0013147600000000, 0.0014708800000000 ] - [ 0.0003432300000000, -0.0012669300000000, -0.0001710100000000 ] - [ -0.0010921100000000, 0.0002164100000000, -0.0000054700000000 ] - [ 0.0025713800000000, -0.0000746000000000, -0.0001048800000000 ] - [ 0.0178557300000000, -0.0010427100000000, -0.0095295600000000 ] - [ 0.0004404800000000, -0.0001053700000000, 0.0022997000000000 ] - [ 0.0002813500000000, 0.0003365500000000, -0.0002695300000000 ] - [ -0.0074740700000000, -0.0060467700000000, -0.0005128700000000 ] - [ -0.0074306000000000, -0.0059836300000000, 0.0005245300000000 ] - [ -0.0012876100000000, 0.0001004900000000, -0.0008388100000000 ] - [ 0.0000155200000000, -0.0001314800000000, 0.0002763100000000 ] - [ 0.0005867300000000, 0.0000008600000000, -0.0000030900000000 ] - [ 0.0028181100000000, 0.0002622900000000, 0.0000070400000000 ] - [ 0.0003171900000000, 0.0005339200000000, 0.0004633000000000 ] - [ -0.0039043900000000, -0.0058448000000000, -0.0040403600000000 ] - [ 0.0060377800000000, 0.0052462600000000, -0.0058902700000000 ] - [ 0.0010754800000000, -0.0004675500000000, 0.0003402700000000 ] - [ 0.0021591700000000, 0.0003872700000000, -0.0000067700000000 ] - [ -0.0014743500000000, 0.0001651200000000, 0.0000092100000000 ] - [ 0.0029410900000000, 0.0014664400000000, -0.0000043000000000 ] - [ 0.0003563800000000, -0.0012741100000000, 0.0001663000000000 ] - [ 0.0003535000000000, -0.0013364700000000, -0.0014690200000000 ] - [ 0.0013714100000000, -0.0000218100000000, 0.0000014100000000 ] - [ -0.0012857800000000, 0.0000911000000000, 0.0008333100000000 ] - [ 0.0000135000000000, -0.0001324700000000, -0.0002784100000000 ] - [ 0.0002709800000000, 0.0003289300000000, 0.0002697200000000 ] - [ 0.0004291900000000, -0.0001126500000000, -0.0023180300000000 ] - [ 0.0013015800000000, 0.0000831700000000, 0.0000752500000000 ] - [ 0.0012997700000000, 0.0000826400000000, -0.0000737200000000 ] - [ 0.0025720200000000, -0.0000697000000000, 0.0000995700000000 ] - [ 0.0179172000000000, -0.0009818900000000, 0.0096857400000000 ] - [ -0.0139909600000000, 0.0060934800000000, 0.0000877200000000 ] - [ -0.0006760000000000, -0.0005716700000000, -0.0014058200000000 ] - [ -0.0006605000000000, -0.0006017400000000, 0.0013982000000000 ] - [ 0.0099277100000000, -0.0071781800000000, -0.0076353200000000 ] - [ 0.0098929500000000, -0.0071061000000000, 0.0075374500000000 ] - [ 0.0080832600000000, -0.0001046300000000, -0.0000030800000000 ] - [ -0.0021475500000000, -0.0002049100000000, 0.0000114300000000 ] - [ -0.0012990200000000, 0.0138760600000000, -0.0031526100000000 ] - [ -0.0013204100000000, 0.0138276300000000, 0.0031666300000000 ] - [ 0.0007938400000000, 0.0020024700000000, 0.0012396500000000 ] - [ 0.0007865000000000, 0.0020215000000000, -0.0012384100000000 ] - [ 0.0013092600000000, -0.0000337700000000, -0.0000072500000000 ] - [ 0.0013003400000000, -0.0000850500000000, 0.0000011600000000 ] - [ 0.0045002100000000, -0.0020671300000000, -0.0014003300000000 ] - [ 0.0045142000000000, -0.0020797400000000, 0.0014339600000000 ] - [ -0.0001069800000000, -0.0003099900000000, -0.0004783100000000 ] - [ -0.0001186000000000, -0.0002882500000000, 0.0004800700000000 ] - [ -0.0008360600000000, -0.0002326800000000, -0.0000006400000000 ] - [ 0.0017156700000000, -0.0001814700000000, 0.0000009800000000 ] - [ 0.0010513800000000, 0.0003954300000000, -0.0004510000000000 ] - [ 0.0010539000000000, 0.0003833200000000, 0.0004370500000000 ] - [ 0.0007691300000000, 0.0010471600000000, 0.0027414400000000 ] - [ 0.0007853400000000, 0.0010239200000000, -0.0027609100000000 ] - [ -0.0210044800000000, -0.0082234000000000, -0.0001366100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001534800000000, -0.0001495900000000, -0.0025009500000000 ] - [ 0.0029868700000000, -0.0043818900000000, -0.0016054800000000 ] - [ 0.0232443800000000, -0.0464108700000000, 0.0644779100000000 ] - [ 0.0004113300000000, 0.0001053100000000, 0.0014026300000000 ] - [ 0.0018064800000000, -0.0010166300000000, 0.0058244700000000 ] - [ 0.0010627300000000, -0.0007859700000000, 0.0016892700000000 ] - [ 0.0057205100000000, 0.0013544900000000, -0.0030067800000000 ] - [ 0.0002314400000000, -0.0008917300000000, -0.0012328800000000 ] - [ -0.0057205100000000, -0.0013544900000000, -0.0030067800000000 ] - [ -0.0010336300000000, 0.0004193800000000, 0.0007547700000000 ] - [ -0.0022953500000000, 0.0039364700000000, 0.0050385500000000 ] - [ 0.0010870400000000, -0.0008789200000000, -0.0014606200000000 ] - [ -0.0000310600000000, -0.0005792900000000, -0.0009494700000000 ] - [ 0.0003529800000000, -0.0005380700000000, -0.0010684400000000 ] - [ -0.0015294200000000, 0.0007325600000000, -0.0050835300000000 ] - [ -0.0010870400000000, 0.0008789200000000, -0.0014606200000000 ] - [ 0.0015294200000000, -0.0007325600000000, -0.0050835300000000 ] - [ 0.0013916400000000, 0.0040349100000000, -0.0045294200000000 ] - [ -0.0013916400000000, -0.0040349100000000, -0.0045294200000000 ] - [ 0.0001504500000000, -0.0004033600000000, 0.0014043400000000 ] - [ -0.0004419800000000, 0.0005689700000000, -0.0024652700000000 ] - [ -0.0232443800000000, 0.0464108700000000, 0.0644779100000000 ] - [ -0.0017555000000000, -0.0004356300000000, 0.0006745200000000 ] - [ -0.0000062300000000, 0.0001594200000000, -0.0010581700000000 ] - [ -0.0013426900000000, 0.0057151500000000, -0.0030122200000000 ] - [ -0.0039389500000000, -0.0022864300000000, 0.0049840800000000 ] - [ 0.0003798400000000, 0.0010333800000000, 0.0007398000000000 ] - [ 0.0001967400000000, -0.0002059400000000, -0.0002063100000000 ] - [ 0.0004815200000000, -0.0003838700000000, -0.0001104400000000 ] - [ -0.0008917800000000, -0.0006329200000000, 0.0003285500000000 ] - [ -0.0001504500000000, 0.0004033600000000, 0.0014043400000000 ] - [ -0.0007880300000000, -0.0015382000000000, -0.0050767800000000 ] - [ -0.0040123000000000, 0.0013802100000000, -0.0045177900000000 ] - [ 0.0000529800000000, 0.0001328800000000, 0.0006567200000000 ] - [ -0.0003798400000000, -0.0010333800000000, 0.0007398000000000 ] - [ 0.0039389500000000, 0.0022864300000000, 0.0049840800000000 ] - [ 0.0008858200000000, 0.0010758500000000, -0.0014088500000000 ] - [ -0.0010023800000000, -0.0017694300000000, 0.0058292600000000 ] - [ 0.0010023800000000, 0.0017694300000000, 0.0058292600000000 ] - [ -0.0004364500000000, 0.0017026200000000, 0.0006993500000000 ] - [ -0.0007777900000000, -0.0010595100000000, 0.0017286300000000 ] - [ 0.0004364500000000, -0.0017026200000000, 0.0006993500000000 ] - [ 0.0043453600000000, 0.0029684500000000, -0.0016235700000000 ] - [ -0.0490598200000000, -0.0245456400000000, 0.0662840900000000 ] - [ 0.0007777900000000, 0.0010595100000000, 0.0017286300000000 ] - [ -0.0006259200000000, -0.0004559700000000, -0.0005008600000000 ] - [ -0.0001606900000000, -0.0000422500000000, -0.0006028300000000 ] - [ -0.0029868700000000, 0.0043818900000000, -0.0016054800000000 ] - [ -0.0004113300000000, -0.0001053100000000, 0.0014026300000000 ] - [ 0.0004579800000000, -0.0006428700000000, -0.0004493000000000 ] - [ -0.0000005100000000, 0.0001636300000000, -0.0005907300000000 ] - [ 0.0001534800000000, 0.0001495900000000, -0.0025009500000000 ] - [ 0.0000062300000000, -0.0001594200000000, -0.0010581700000000 ] - [ 0.0004419800000000, -0.0005689700000000, -0.0024652700000000 ] - [ 0.0002457200000000, 0.0002033000000000, -0.0002019000000000 ] - [ 0.0017555000000000, 0.0004356300000000, 0.0006745200000000 ] - [ -0.0002457200000000, -0.0002033000000000, -0.0002019000000000 ] - [ 0.0000310600000000, 0.0005792900000000, -0.0009494700000000 ] - [ -0.0003529800000000, 0.0005380700000000, -0.0010684400000000 ] - [ 0.0006387100000000, -0.0008895600000000, 0.0002971200000000 ] - [ 0.0010336300000000, -0.0004193800000000, 0.0007547700000000 ] - [ 0.0022953500000000, -0.0039364700000000, 0.0050385500000000 ] - [ -0.0001335200000000, 0.0000153200000000, 0.0006543900000000 ] - [ -0.0006387100000000, 0.0008895600000000, 0.0002971200000000 ] - [ 0.0001335200000000, -0.0000153200000000, 0.0006543900000000 ] - [ 0.0003916600000000, 0.0005209300000000, -0.0001023700000000 ] - [ -0.0003916600000000, -0.0005209300000000, -0.0001023700000000 ] - [ 0.0001891100000000, -0.0001505000000000, -0.0024996300000000 ] - [ -0.0010627300000000, 0.0007859700000000, 0.0016892700000000 ] - [ 0.0000005100000000, -0.0001636300000000, -0.0005907300000000 ] - [ -0.0002314400000000, 0.0008917300000000, -0.0012328800000000 ] - [ -0.0018064800000000, 0.0010166300000000, 0.0058244700000000 ] - [ -0.0001967400000000, 0.0002059400000000, -0.0002063100000000 ] - [ -0.0005373200000000, -0.0003437700000000, -0.0011082800000000 ] - [ 0.0005416500000000, -0.0000308700000000, -0.0009500100000000 ] - [ 0.0013426900000000, -0.0057151500000000, -0.0030122200000000 ] - [ 0.0040123000000000, -0.0013802100000000, -0.0045177900000000 ] - [ -0.0008858200000000, -0.0010758500000000, -0.0014088500000000 ] - [ -0.0001891100000000, 0.0001505000000000, -0.0024996300000000 ] - [ -0.0000529800000000, -0.0001328800000000, 0.0006567200000000 ] - [ -0.0004815200000000, 0.0003838700000000, -0.0001104400000000 ] - [ 0.0007880300000000, 0.0015382000000000, -0.0050767800000000 ] - [ -0.0005416500000000, 0.0000308700000000, -0.0009500100000000 ] - [ 0.0005373200000000, 0.0003437700000000, -0.0011082800000000 ] - [ 0.0008917800000000, 0.0006329200000000, 0.0003285500000000 ] - [ -0.0001512800000000, 0.0000327200000000, -0.0010585900000000 ] - [ 0.0001512800000000, -0.0000327200000000, -0.0010585900000000 ] - [ 0.0008872900000000, 0.0001891000000000, -0.0012238900000000 ] - [ -0.0005551900000000, -0.0004351100000000, -0.0024229500000000 ] - [ -0.0008872900000000, -0.0001891000000000, -0.0012238900000000 ] - [ 0.0006259200000000, 0.0004559700000000, -0.0005008600000000 ] - [ 0.0001606900000000, 0.0000422500000000, -0.0006028300000000 ] - [ 0.0005551900000000, 0.0004351100000000, -0.0024229500000000 ] - [ -0.0043453600000000, -0.0029684500000000, -0.0016235700000000 ] - [ 0.0490598200000000, 0.0245456400000000, 0.0662840900000000 ] - [ -0.0004579800000000, 0.0006428700000000, -0.0004493000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3541416900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004719600000000 ] - [ 0.0052113800000000, 0.0023805600000000, -0.0039225200000000 ] - [ -0.0008544900000000, 0.0005251200000000, 0.0010724400000000 ] - [ -0.0005290900000000, -0.0008604800000000, 0.0010719500000000 ] - [ 0.0023893200000000, -0.0052140800000000, -0.0039534300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001685600000000 ] - [ -0.0015824500000000, -0.0013180400000000, -0.0014651200000000 ] - [ 0.0015795000000000, 0.0012699700000000, 0.0029405500000000 ] - [ 0.0012744000000000, -0.0015744900000000, 0.0029467700000000 ] - [ -0.0013266900000000, 0.0015923800000000, -0.0014685700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063666100000000 ] - [ -0.0002964600000000, 0.0003189500000000, -0.0009851200000000 ] - [ -0.0159483100000000, 0.0041346100000000, 0.0008428100000000 ] - [ 0.0021821500000000, 0.0000778800000000, 0.0043200400000000 ] - [ -0.0003190700000000, -0.0002961000000000, -0.0009871800000000 ] - [ -0.0041630700000000, -0.0159439300000000, 0.0008543100000000 ] - [ 0.0041630700000000, 0.0159439300000000, 0.0008543100000000 ] - [ 0.0000760400000000, -0.0021963700000000, 0.0043327900000000 ] - [ 0.0002628700000000, -0.0001080100000000, 0.0010352800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009216400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004669600000000 ] - [ 0.0005290900000000, 0.0008604800000000, 0.0010719500000000 ] - [ -0.0023893200000000, 0.0052140800000000, -0.0039534300000000 ] - [ -0.0052113800000000, -0.0023805600000000, -0.0039225200000000 ] - [ 0.0008544900000000, -0.0005251200000000, 0.0010724400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001708200000000 ] - [ -0.0015795000000000, -0.0012699700000000, 0.0029405500000000 ] - [ 0.0015824500000000, 0.0013180400000000, -0.0014651200000000 ] - [ 0.0013266900000000, -0.0015923800000000, -0.0014685700000000 ] - [ -0.0012744000000000, 0.0015744900000000, 0.0029467700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010698300000000 ] - [ -0.0000760400000000, 0.0021963700000000, 0.0043327900000000 ] - [ -0.0002628700000000, 0.0001080100000000, 0.0010352800000000 ] - [ 0.0003190700000000, 0.0002961000000000, -0.0009871800000000 ] - [ -0.0021821500000000, -0.0000778800000000, 0.0043200400000000 ] - [ -0.0001056600000000, -0.0002632800000000, 0.0010336100000000 ] - [ 0.0001056600000000, 0.0002632800000000, 0.0010336100000000 ] - [ 0.0002964600000000, -0.0003189500000000, -0.0009851200000000 ] - [ 0.0159483100000000, -0.0041346100000000, 0.0008428100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0514295200000000 ] - [ -0.0012919300000000, 0.0020163400000000, 0.0041707300000000 ] - [ 0.0012919300000000, -0.0020163400000000, 0.0041707300000000 ] - [ -0.0138401400000000, 0.0027023300000000, -0.0027124300000000 ] - [ 0.0138401400000000, -0.0027023300000000, -0.0027124300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027553100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027591600000000 ] - [ -0.0027195800000000, -0.0138112600000000, -0.0027415100000000 ] - [ 0.0027195800000000, 0.0138112600000000, -0.0027415100000000 ] - [ 0.0008874100000000, 0.0009627200000000, -0.0010985100000000 ] - [ -0.0008874100000000, -0.0009627200000000, -0.0010985100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000817600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000767300000000 ] - [ -0.0009612700000000, 0.0008876500000000, -0.0011047700000000 ] - [ 0.0009612700000000, -0.0008876500000000, -0.0011047700000000 ] - [ -0.0004432100000000, 0.0004789500000000, 0.0013250400000000 ] - [ 0.0004432100000000, -0.0004789500000000, 0.0013250400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023360400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023328900000000 ] - [ -0.0004720200000000, -0.0004417200000000, 0.0013266400000000 ] - [ 0.0004720200000000, 0.0004417200000000, 0.0013266400000000 ] - [ 0.0020306900000000, 0.0012934800000000, 0.0041594800000000 ] - [ -0.0020306900000000, -0.0012934800000000, 0.0041594800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0522357300000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019090600000000, -0.0001153900000000, 0.0002360800000000 ] - [ -0.0092355700000000, 0.0000392500000000, -0.0037725700000000 ] - [ -0.0014297000000000, 0.0000164500000000, -0.0002865900000000 ] - [ 0.0228961500000000, 0.0000100000000000, 0.0022028100000000 ] - [ -0.0003190200000000, -0.0057815900000000, -0.0038923400000000 ] - [ 0.0288382400000000, 0.0059783400000000, -0.0023516900000000 ] - [ -0.0017936500000000, 0.0030827100000000, -0.0019155000000000 ] - [ -0.0005689100000000, 0.0000122100000000, -0.0000223800000000 ] - [ -0.0041903800000000, -0.0056108200000000, 0.0016197100000000 ] - [ 0.0025582300000000, 0.0000470900000000, 0.0003637900000000 ] - [ -0.0029972000000000, 0.0029310000000000, 0.0047166900000000 ] - [ -0.0018933400000000, 0.0013275200000000, -0.0041648100000000 ] - [ -0.0016786300000000, -0.0006094600000000, -0.0005976400000000 ] - [ -0.0002215100000000, -0.0006075900000000, -0.0011727900000000 ] - [ -0.0012857600000000, -0.0002739800000000, 0.0005405200000000 ] - [ 0.0003846000000000, -0.0008010800000000, 0.0004570000000000 ] - [ -0.0017063300000000, 0.0004882500000000, -0.0004474600000000 ] - [ -0.0010735900000000, 0.0001043000000000, -0.0000438300000000 ] - [ -0.0036407300000000, 0.0001003100000000, 0.0000000200000000 ] - [ -0.0041790900000000, -0.0056116500000000, 0.0016182800000000 ] - [ -0.0007667600000000, -0.0000285500000000, -0.0004414200000000 ] - [ -0.0043709800000000, 0.0005980200000000, 0.0002915200000000 ] - [ 0.0033926300000000, 0.0029588500000000, 0.0003984300000000 ] - [ -0.0004112800000000, 0.0005699700000000, 0.0006670300000000 ] - [ -0.0019093900000000, -0.0001261500000000, 0.0002371700000000 ] - [ -0.0092594000000000, 0.0000339900000000, -0.0037708700000000 ] - [ -0.0014582800000000, 0.0000195500000000, -0.0002936900000000 ] - [ 0.0229360500000000, 0.0000564000000000, 0.0023207600000000 ] - [ -0.0003168500000000, -0.0057588700000000, -0.0038725400000000 ] - [ 0.0322556400000000, 0.0067010100000000, -0.0034997700000000 ] - [ -0.0017981800000000, 0.0030980700000000, -0.0019186100000000 ] - [ -0.0005761800000000, 0.0000116300000000, -0.0000280000000000 ] - [ -0.0003916600000000, 0.0005669300000000, 0.0006720100000000 ] - [ 0.0033809700000000, 0.0029439500000000, 0.0003897300000000 ] - [ -0.0043683100000000, 0.0006003400000000, 0.0003001600000000 ] - [ -0.0010385500000000, 0.0002426000000000, 0.0001463500000000 ] - [ -0.0007582600000000, -0.0000270800000000, -0.0004339100000000 ] - [ -0.0036495700000000, 0.0001065200000000, -0.0000110600000000 ] - [ -0.0010689500000000, 0.0000939800000000, -0.0000501700000000 ] - [ -0.0017228800000000, 0.0004862300000000, -0.0004548500000000 ] - [ 0.0003719900000000, -0.0007936500000000, 0.0004611100000000 ] - [ -0.0012739000000000, -0.0002774800000000, 0.0005250500000000 ] - [ -0.0002017300000000, -0.0006069500000000, -0.0011789800000000 ] - [ -0.0016812800000000, -0.0006082200000000, -0.0005946900000000 ] - [ -0.0018819800000000, 0.0013312400000000, -0.0041784700000000 ] - [ -0.0030076100000000, 0.0029216300000000, 0.0047149700000000 ] - [ 0.0025836700000000, 0.0000391800000000, 0.0003660600000000 ] - [ -0.0010377600000000, 0.0002429700000000, 0.0001639200000000 ] - [ 0.0009744400000000, 0.0004761600000000, 0.0000589500000000 ] - [ 0.0003602500000000, 0.0000207000000000, -0.0000947700000000 ] - [ 0.0009315800000000, -0.0001548500000000, -0.0001906300000000 ] - [ -0.0007001500000000, 0.0000332600000000, 0.0000019000000000 ] - [ -0.0003294700000000, -0.0003316700000000, -0.0001585900000000 ] - [ -0.0003603900000000, -0.0000110800000000, 0.0001061100000000 ] - [ 0.0003751400000000, 0.0004890700000000, -0.0006949800000000 ] - [ 0.0232786500000000, -0.0040608400000000, 0.0016685000000000 ] - [ 0.0002676000000000, -0.0004331300000000, 0.0004589700000000 ] - [ -0.0014165500000000, 0.0006687800000000, 0.0003703800000000 ] - [ 0.0000888500000000, 0.0003171700000000, 0.0004923200000000 ] - [ -0.0001870600000000, 0.0003777500000000, -0.0004973800000000 ] - [ 0.0017764200000000, -0.0002418700000000, 0.0000288500000000 ] - [ -0.0004677100000000, -0.0008904800000000, -0.0006911800000000 ] - [ 0.0037621700000000, -0.0030076100000000, 0.0018469200000000 ] - [ -0.0004336600000000, -0.0005428000000000, 0.0020138600000000 ] - [ 0.0011671400000000, 0.0013754100000000, -0.0018045700000000 ] - [ 0.0027858600000000, 0.0004847600000000, -0.0012972600000000 ] - [ 0.0007820500000000, 0.0000410200000000, -0.0000145400000000 ] - [ 0.0002907500000000, -0.0004323400000000, 0.0004519500000000 ] - [ 0.0010128300000000, 0.0007066200000000, -0.0000570100000000 ] - [ 0.0005612200000000, -0.0000442800000000, 0.0001142000000000 ] - [ -0.0008722000000000, -0.0001281500000000, 0.0001629400000000 ] - [ 0.0004439700000000, 0.0028521900000000, 0.0015666200000000 ] - [ 0.0009690900000000, 0.0004673300000000, 0.0000613600000000 ] - [ 0.0003719800000000, 0.0000123300000000, -0.0000963500000000 ] - [ 0.0009213000000000, -0.0001528700000000, -0.0001868300000000 ] - [ -0.0007021300000000, 0.0000520600000000, -0.0000024500000000 ] - [ -0.0003429900000000, -0.0003368100000000, -0.0001532600000000 ] - [ -0.0003758500000000, -0.0000250900000000, 0.0000995300000000 ] - [ 0.0003529700000000, 0.0004897300000000, -0.0006985300000000 ] - [ 0.0233231900000000, -0.0042095300000000, 0.0016800100000000 ] - [ 0.0004754100000000, 0.0028582300000000, 0.0015611900000000 ] - [ -0.0008591300000000, -0.0001325200000000, 0.0001580800000000 ] - [ 0.0005711300000000, -0.0000439800000000, 0.0001186400000000 ] - [ 0.0003171300000000, 0.0001209300000000, 0.0017133000000000 ] - [ 0.0009999800000000, 0.0007008000000000, -0.0000374600000000 ] - [ 0.0007810500000000, 0.0000541000000000, -0.0000190700000000 ] - [ 0.0027947700000000, 0.0004923200000000, -0.0013216200000000 ] - [ 0.0011564300000000, 0.0013696100000000, -0.0018232900000000 ] - [ -0.0004336500000000, -0.0005402600000000, 0.0020230300000000 ] - [ 0.0037852600000000, -0.0030126400000000, 0.0018497900000000 ] - [ -0.0004622000000000, -0.0008860900000000, -0.0006911800000000 ] - [ 0.0017625900000000, -0.0002404900000000, 0.0000281600000000 ] - [ -0.0001936300000000, 0.0003775200000000, -0.0004777000000000 ] - [ 0.0000839700000000, 0.0003130100000000, 0.0004768600000000 ] - [ -0.0014144200000000, 0.0006577400000000, 0.0003687600000000 ] - [ 0.0003198800000000, 0.0001165600000000, 0.0017114100000000 ] - [ 0.0025690700000000, -0.0003221600000000, -0.0003025500000000 ] - [ 0.0025701000000000, -0.0003377700000000, -0.0002985100000000 ] - [ 0.0179722900000000, 0.0159847600000000, 0.0059941300000000 ] - [ 0.0008765200000000, 0.0005073200000000, 0.0095925900000000 ] - [ 0.0002779400000000, -0.0003198600000000, -0.0000673900000000 ] - [ 0.0043283500000000, 0.0008392100000000, -0.0023079400000000 ] - [ 0.0012992200000000, -0.0001290500000000, 0.0001104900000000 ] - [ 0.0008174800000000, 0.0005306500000000, 0.0096169300000000 ] - [ 0.0043229900000000, 0.0008448800000000, -0.0023113900000000 ] - [ 0.0002795500000000, -0.0003097100000000, -0.0000700100000000 ] - [ 0.0177941900000000, 0.0159060300000000, 0.0060326700000000 ] - [ 0.0013019500000000, -0.0001300600000000, 0.0000998600000000 ] - [ -0.1779426000000000, 0.0092409500000000, 0.0092842200000000 ] - [ 0.0006433400000000, 0.0011985200000000, 0.0026047700000000 ] - [ 0.0002314700000000, 0.0021549800000000, -0.0025993800000000 ] - [ 0.0006439900000000, -0.0021569400000000, 0.0020305900000000 ] - [ 0.0016644700000000, 0.0001408900000000, 0.0000538800000000 ] - [ 0.0086615800000000, -0.0002960000000000, -0.0013962700000000 ] - [ 0.0014805500000000, 0.0000880900000000, -0.0001409000000000 ] - [ -0.0001566200000000, -0.0024002500000000, -0.0022466200000000 ] - [ -0.0012930800000000, 0.0001138100000000, -0.0000777900000000 ] - [ -0.0012867500000000, 0.0001085700000000, -0.0000806000000000 ] - [ 0.0000203400000000, 0.0002718500000000, -0.0000869100000000 ] - [ 0.0010366200000000, -0.0000721100000000, 0.0002837700000000 ] - [ 0.0004453200000000, -0.0021886600000000, 0.0000952900000000 ] - [ -0.0009888400000000, -0.0000997600000000, -0.0002715700000000 ] - [ -0.0074685600000000, -0.0010300400000000, 0.0041630400000000 ] - [ 0.0010350700000000, -0.0000780500000000, 0.0002688700000000 ] - [ -0.0009840800000000, -0.0001054700000000, -0.0002656900000000 ] - [ 0.0004271100000000, -0.0021953400000000, 0.0000941400000000 ] - [ 0.0000128200000000, 0.0002513600000000, -0.0000825800000000 ] - [ -0.0074352300000000, -0.0009956100000000, 0.0041350900000000 ] - [ 0.0007040000000000, -0.0000584500000000, -0.0000577400000000 ] - [ 0.0006508200000000, 0.0011978800000000, 0.0025888300000000 ] - [ 0.0002317100000000, 0.0021506600000000, -0.0025944600000000 ] - [ 0.0006500700000000, -0.0021462700000000, 0.0020272900000000 ] - [ -0.0021049900000000, 0.0003578000000000, 0.0002955000000000 ] - [ -0.0006861600000000, -0.0000539700000000, 0.0000876600000000 ] - [ -0.0011175900000000, -0.0013982900000000, -0.0003561700000000 ] - [ -0.0001453100000000, -0.0023939600000000, -0.0022443800000000 ] - [ 0.0046697400000000, -0.0000288700000000, 0.0001993900000000 ] - [ 0.0040635600000000, 0.0003465400000000, 0.0030232800000000 ] - [ 0.0011142600000000, -0.0000739500000000, -0.0004323900000000 ] - [ 0.0207569900000000, -0.0208923500000000, 0.0035702200000000 ] - [ -0.0005228200000000, 0.0032289400000000, -0.0001378400000000 ] - [ -0.0094486400000000, 0.0010944200000000, -0.0048461600000000 ] - [ 0.0046693300000000, -0.0000281000000000, 0.0002294000000000 ] - [ 0.0040672000000000, 0.0003478500000000, 0.0030352400000000 ] - [ 0.0011248700000000, -0.0000516400000000, -0.0004250600000000 ] - [ 0.0209631200000000, -0.0210842000000000, 0.0035700500000000 ] - [ -0.0004984900000000, 0.0032322400000000, -0.0001331100000000 ] - [ -0.0094429400000000, 0.0011559000000000, -0.0048126600000000 ] - [ -0.0022747700000000, 0.0002632400000000, -0.0001257700000000 ] - [ -0.0011449200000000, -0.0005569900000000, 0.0004397200000000 ] - [ -0.0081512600000000, -0.0029903700000000, -0.0192383700000000 ] - [ 0.0000013100000000, -0.0005118500000000, 0.0000609900000000 ] - [ 0.0001211800000000, 0.0006639600000000, -0.0003525900000000 ] - [ 0.0016469300000000, 0.0000815500000000, -0.0000654600000000 ] - [ -0.0022841600000000, 0.0002561400000000, -0.0001176500000000 ] - [ -0.0011346700000000, -0.0005414300000000, 0.0004330000000000 ] - [ -0.0082179900000000, -0.0030033800000000, -0.0193053000000000 ] - [ 0.0000038900000000, -0.0004843000000000, 0.0000592800000000 ] - [ 0.0001204000000000, 0.0006437800000000, -0.0003583700000000 ] - [ 0.0016389400000000, 0.0000746400000000, -0.0000690800000000 ]- atom: 137 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0025884000000000, -0.0000318800000000, -0.0004788900000000 ] - [ 0.0016182700000000, 0.0036341000000000, 0.0002110700000000 ] - [ 0.0146200900000000, -0.0002220300000000, 0.0000986100000000 ] - [ -0.0019185800000000, -0.0002770300000000, 0.0001310800000000 ] - [ -0.0042007400000000, -0.0000618800000000, 0.0070420600000000 ] - [ -0.0026666500000000, 0.0024183400000000, -0.0009369000000000 ] - [ 0.0023440000000000, -0.0008749800000000, -0.0032895600000000 ] - [ 0.0008054100000000, 0.0003670400000000, -0.0000176700000000 ] - [ 0.0008294900000000, -0.0010783500000000, 0.0034390800000000 ] - [ -0.0017975700000000, 0.0001471400000000, -0.0007388100000000 ] - [ -0.0002472600000000, 0.0010097200000000, -0.0026168100000000 ] - [ -0.0048791800000000, 0.0065820600000000, 0.0029667200000000 ] - [ 0.0014933300000000, 0.0010506100000000, 0.0001331900000000 ] - [ -0.0004617900000000, 0.0015091600000000, 0.0009231400000000 ] - [ 0.0223471900000000, -0.0025415800000000, 0.0074224000000000 ] - [ -0.0048476100000000, 0.0065333200000000, -0.0029600300000000 ] - [ 0.0226849300000000, -0.0027725100000000, -0.0079961000000000 ] - [ 0.0135208600000000, -0.0001003500000000, -0.0002213500000000 ] - [ 0.0135092500000000, -0.0001591400000000, 0.0002254300000000 ] - [ 0.0004176000000000, 0.0003690900000000, -0.0006772600000000 ] - [ 0.0003570700000000, 0.0016699900000000, 0.0018748500000000 ] - [ 0.0147218900000000, -0.0002634200000000, -0.0000144000000000 ] - [ -0.0046745700000000, 0.0002914700000000, 0.0002715700000000 ] - [ 0.0004185300000000, 0.0000873300000000, -0.0003331000000000 ] - [ 0.0013818900000000, -0.0000997700000000, -0.0003019700000000 ] - [ 0.0031451000000000, -0.0042583800000000, 0.0035253400000000 ] - [ 0.0016690900000000, -0.0006305800000000, -0.0001965200000000 ] - [ -0.0028239100000000, 0.0004397400000000, 0.0000249400000000 ] - [ -0.0008033100000000, 0.0002472500000000, 0.0001996200000000 ] - [ -0.0043738100000000, -0.0041902300000000, 0.0011374800000000 ] - [ 0.0003823600000000, 0.0003711600000000, 0.0006678400000000 ] - [ 0.0037394300000000, -0.0011534100000000, 0.0002861000000000 ] - [ 0.0006715400000000, -0.0001971800000000, 0.0004302500000000 ] - [ -0.0015303100000000, -0.0005810600000000, -0.0003134600000000 ] - [ 0.0016991300000000, -0.0006515000000000, 0.0002084400000000 ] - [ 0.0031835300000000, -0.0042820200000000, -0.0035708100000000 ] - [ 0.0007135800000000, -0.0003359200000000, -0.0000741400000000 ] - [ 0.0019741600000000, 0.0017089800000000, -0.0009187500000000 ] - [ 0.0019831800000000, 0.0016927300000000, 0.0009337000000000 ] - [ 0.0007950700000000, 0.0000122000000000, 0.0000221800000000 ] - [ -0.0003972400000000, -0.0002858300000000, -0.0006283900000000 ] - [ 0.0007978900000000, 0.0000357900000000, -0.0000286300000000 ] - [ -0.0001430800000000, -0.0006992900000000, 0.0003827200000000 ] - [ 0.0026847100000000, -0.0013885200000000, 0.0007818500000000 ] - [ -0.0003916100000000, -0.0002839100000000, 0.0006450100000000 ] - [ 0.0001419500000000, -0.0014781700000000, -0.0001034200000000 ] - [ -0.0011080400000000, -0.0003406000000000, -0.0001104900000000 ] - [ 0.0015651500000000, 0.0036375600000000, -0.0001690600000000 ] - [ -0.0019121900000000, -0.0002441900000000, -0.0001342700000000 ] - [ -0.0008407700000000, 0.0004051700000000, -0.0001124700000000 ] - [ -0.0007977900000000, 0.0001114600000000, 0.0000844400000000 ] - [ 0.0025848200000000, -0.0000533200000000, 0.0004649400000000 ] - [ 0.0004580500000000, 0.0000951100000000, 0.0003234800000000 ] - [ 0.0003444100000000, 0.0016915900000000, -0.0019006300000000 ] - [ -0.0002861300000000, 0.0000575100000000, -0.0001084900000000 ] - [ -0.0046501500000000, 0.0002908000000000, -0.0002653500000000 ] - [ -0.0003161900000000, 0.0000621700000000, 0.0001209700000000 ] - [ 0.0014981800000000, 0.0010895200000000, -0.0001371500000000 ] - [ -0.0004740100000000, 0.0014951700000000, -0.0008850400000000 ] - [ 0.0000124600000000, 0.0004733200000000, 0.0001876500000000 ] - [ -0.0018030600000000, 0.0001197300000000, 0.0007251000000000 ] - [ -0.0002756900000000, 0.0010220600000000, 0.0026486400000000 ] - [ -0.0007547300000000, 0.0002493100000000, -0.0002144500000000 ] - [ 0.0000242300000000, 0.0004836600000000, -0.0002177800000000 ] - [ -0.0007714700000000, 0.0002843300000000, 0.0002122600000000 ] - [ -0.0010218500000000, 0.0000241600000000, -0.0001191900000000 ] - [ -0.0010120600000000, -0.0000057500000000, 0.0001130400000000 ] - [ -0.0025855200000000, 0.0000679100000000, -0.0026214300000000 ] - [ -0.0026531300000000, 0.0024039600000000, 0.0008877000000000 ] - [ -0.0008387600000000, 0.0001218900000000, -0.0000846900000000 ] - [ 0.0007750500000000, 0.0003571500000000, 0.0000218900000000 ] - [ -0.0042399600000000, -0.0000690000000000, -0.0070885800000000 ] - [ -0.0028262000000000, 0.0004006800000000, -0.0000295000000000 ] - [ -0.0011081700000000, -0.0005949900000000, 0.0008051800000000 ] - [ -0.0012960700000000, 0.0000045900000000, -0.0000137800000000 ] - [ 0.0013790300000000, -0.0000556400000000, 0.0002923200000000 ] - [ 0.0006178800000000, -0.0001980100000000, -0.0004093900000000 ] - [ 0.0007236100000000, -0.0003485900000000, 0.0000980500000000 ] - [ -0.0026194300000000, 0.0000729500000000, 0.0026209300000000 ] - [ -0.0015721900000000, -0.0005855300000000, 0.0003091700000000 ] - [ -0.0007820100000000, 0.0002501800000000, -0.0001924900000000 ] - [ 0.0037566300000000, -0.0011540100000000, -0.0003032700000000 ] - [ -0.0012671500000000, -0.0000048400000000, 0.0000275900000000 ] - [ -0.0011092200000000, -0.0005804900000000, -0.0008215300000000 ] - [ -0.0043927000000000, -0.0042057000000000, -0.0011043800000000 ] - [ -0.0024902600000000, 0.0001804400000000, -0.0002343000000000 ] - [ -0.0024885000000000, 0.0001512000000000, 0.0002502700000000 ] - [ -0.0070327700000000, -0.0004050600000000, 0.0022994600000000 ] - [ -0.0023698100000000, -0.0050125500000000, -0.0050301800000000 ] - [ -0.0070175500000000, -0.0003782600000000, -0.0023111900000000 ] - [ 0.0001749800000000, -0.0014842300000000, 0.0000759400000000 ] - [ -0.0011010900000000, -0.0003183100000000, 0.0001172000000000 ] - [ -0.0023619800000000, -0.0050397200000000, 0.0051091900000000 ] - [ -0.0001406700000000, -0.0006961400000000, -0.0004104400000000 ] - [ 0.0027049900000000, -0.0013994100000000, -0.0007450300000000 ] - [ -0.0008366200000000, 0.0003995500000000, 0.0001359600000000 ] - [ -0.0139940800000000, 0.0082202400000000, -0.0001074700000000 ] - [ -0.0021493600000000, 0.0001165700000000, 0.0000007500000000 ] - [ 0.0098649400000000, 0.0137718600000000, -0.0137923900000000 ] - [ 0.0041671200000000, -0.0027622500000000, -0.0014079200000000 ] - [ -0.0001018400000000, 0.0004382300000000, 0.0003908700000000 ] - [ -0.0011068100000000, -0.0012334400000000, 0.0014053800000000 ] - [ -0.0008447800000000, -0.0001764600000000, 0.0000014500000000 ] - [ 0.0013260600000000, 0.0004821800000000, -0.0004413000000000 ] - [ -0.0026893000000000, 0.0075784000000000, 0.0031684600000000 ] - [ 0.0007797200000000, -0.0008868200000000, -0.0020662300000000 ] - [ 0.0007728700000000, -0.0020238900000000, 0.0005821400000000 ] - [ -0.0210005000000000, 0.0060972500000000, 0.0000864100000000 ] - [ 0.0046683900000000, -0.0003533700000000, -0.0005445700000000 ] - [ -0.0004915200000000, 0.0002610000000000, -0.0030333900000000 ] - [ 0.0207564500000000, -0.0011030000000000, 0.0191561900000000 ] - [ 0.0000109200000000, -0.0000786700000000, -0.0004265500000000 ] - [ -0.0094619000000000, -0.0036222900000000, 0.0029616200000000 ] - [ -0.0094438600000000, -0.0035133900000000, -0.0030215400000000 ] - [ -0.0022870200000000, -0.0001355100000000, -0.0003363300000000 ] - [ 0.0001288600000000, -0.0000256800000000, 0.0004383200000000 ] - [ 0.0012828800000000, 0.0000354400000000, -0.0000031400000000 ] - [ 0.0017106200000000, 0.0002398400000000, -0.0000000800000000 ] - [ -0.0001088500000000, 0.0004467200000000, -0.0003942500000000 ] - [ -0.0010920400000000, -0.0012423400000000, -0.0014131300000000 ] - [ 0.0099742100000000, 0.0138784300000000, 0.0138970000000000 ] - [ 0.0041595400000000, -0.0027374300000000, 0.0013957700000000 ] - [ 0.0080734700000000, -0.0002097100000000, 0.0000062400000000 ] - [ -0.0027682400000000, 0.0075887700000000, -0.0031431500000000 ] - [ 0.0013230100000000, 0.0004801700000000, 0.0004467000000000 ] - [ 0.0007865500000000, -0.0020267300000000, -0.0005835000000000 ] - [ 0.0007954300000000, -0.0008923800000000, 0.0020668600000000 ] - [ 0.0013033500000000, -0.0000871400000000, 0.0000026600000000 ] - [ -0.0022909000000000, -0.0001389600000000, 0.0003454800000000 ] - [ 0.0001208600000000, -0.0000292700000000, -0.0004369900000000 ] - [ 0.0000002300000000, -0.0000806800000000, 0.0004254000000000 ] - [ 0.0209517700000000, -0.0011340500000000, -0.0193985800000000 ] - [ 0.0016410000000000, -0.0000612100000000, 0.0000552400000000 ] - [ 0.0016429500000000, -0.0000599800000000, -0.0000629100000000 ] - [ 0.0046733400000000, -0.0003496600000000, 0.0005500100000000 ] - [ -0.0005166000000000, 0.0002597300000000, 0.0030421300000000 ] - [ -0.1208596100000000, 0.0205693600000000, 0.0003601600000000 ] - [ -0.0043477800000000, -0.0131944900000000, -0.0038444400000000 ] - [ -0.0042548600000000, -0.0132048500000000, 0.0038217000000000 ] - [ 0.0153079900000000, -0.0165978100000000, 0.0132702800000000 ] - [ 0.0152040900000000, -0.0164600000000000, -0.0131144500000000 ] - [ 0.0068017600000000, 0.0002571800000000, 0.0000060400000000 ] - [ -0.0020772200000000, -0.0007161100000000, 0.0000067700000000 ] - [ -0.0023218600000000, 0.0006113700000000, -0.0011637400000000 ] - [ -0.0023278000000000, 0.0006111600000000, 0.0011540000000000 ] - [ 0.0002019700000000, 0.0025577800000000, -0.0006016100000000 ] - [ 0.0001786400000000, 0.0025787000000000, 0.0006065900000000 ] - [ 0.0022454100000000, 0.0000011200000000, -0.0000059400000000 ] - [ 0.0011941000000000, -0.0001566900000000, -0.0000047800000000 ] - [ 0.0021072100000000, -0.0006647500000000, -0.0009786000000000 ] - [ 0.0020963900000000, -0.0006542400000000, 0.0009992100000000 ] - [ 0.0002887300000000, -0.0008832600000000, 0.0006509800000000 ] - [ 0.0002706600000000, -0.0008541400000000, -0.0006526000000000 ] - [ -0.0017138300000000, -0.0002387800000000, 0.0000036000000000 ] - [ 0.0053855600000000, -0.0007223300000000, -0.0000036000000000 ] - [ 0.0048137100000000, 0.0030950700000000, -0.0011645100000000 ] - [ 0.0048069900000000, 0.0030624400000000, 0.0011535400000000 ] - [ 0.0001777500000000, 0.0010005000000000, -0.0030875400000000 ] - [ 0.0001915300000000, 0.0009681100000000, 0.0030652700000000 ] - [ -0.0024837800000000, -0.0000029500000000, -0.0000124600000000 ]- atom: 137 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005471900000000, -0.0022066400000000, 0.0000401200000000 ] - [ -0.0019764800000000, 0.0043322200000000, 0.0051597300000000 ] - [ -0.0010348400000000, 0.0000237900000000, 0.0238169800000000 ] - [ 0.0000941300000000, 0.0003226800000000, -0.0003352100000000 ] - [ 0.0022530500000000, 0.0005331100000000, 0.0000725900000000 ] - [ -0.0010109600000000, 0.0012690700000000, 0.0000209800000000 ] - [ 0.0000591400000000, 0.0000514400000000, 0.0168750300000000 ] - [ 0.0000706700000000, 0.0005487200000000, -0.0014865300000000 ] - [ -0.0000591400000000, -0.0000514400000000, 0.0168750300000000 ] - [ -0.0005535000000000, -0.0000295600000000, -0.0014694300000000 ] - [ -0.0029305000000000, 0.0013125700000000, -0.0031717500000000 ] - [ 0.0043219700000000, -0.0019713000000000, 0.0051016700000000 ] - [ -0.0000496000000000, -0.0015793300000000, 0.0014702600000000 ] - [ 0.0012792400000000, -0.0010228800000000, 0.0000499400000000 ] - [ -0.0007440600000000, -0.0005740300000000, 0.0224071300000000 ] - [ -0.0043219700000000, 0.0019713000000000, 0.0051016700000000 ] - [ 0.0007440600000000, 0.0005740300000000, 0.0224071300000000 ] - [ -0.0000418300000000, 0.0000778600000000, 0.0168772300000000 ] - [ 0.0000418300000000, -0.0000778600000000, 0.0168772300000000 ] - [ -0.0003814600000000, 0.0004080700000000, 0.0000016800000000 ] - [ 0.0013060800000000, -0.0029119200000000, -0.0032267200000000 ] - [ 0.0010348400000000, -0.0000237900000000, 0.0238169800000000 ] - [ 0.0015414200000000, 0.0000589600000000, 0.0014631300000000 ] - [ -0.0003616500000000, -0.0000861900000000, -0.0003367900000000 ] - [ 0.0001026200000000, -0.0001385000000000, -0.0039070200000000 ] - [ 0.0041514700000000, 0.0044519100000000, 0.0004933600000000 ] - [ -0.0001051600000000, -0.0002266500000000, 0.0022840300000000 ] - [ 0.0002070200000000, -0.0002385700000000, 0.0015210300000000 ] - [ -0.0002780500000000, 0.0002195800000000, 0.0015192900000000 ] - [ 0.0011358800000000, 0.0007479200000000, 0.0015462100000000 ] - [ 0.0003814600000000, -0.0004080700000000, 0.0000016800000000 ] - [ 0.0015507100000000, 0.0033891900000000, -0.0086881700000000 ] - [ -0.0001176100000000, 0.0001033400000000, -0.0039155800000000 ] - [ -0.0001408800000000, -0.0002477100000000, 0.0004639300000000 ] - [ 0.0001051600000000, 0.0002266500000000, 0.0022840300000000 ] - [ -0.0041514700000000, -0.0044519100000000, 0.0004933600000000 ] - [ -0.0002822100000000, -0.0009620600000000, -0.0020656800000000 ] - [ 0.0002867700000000, 0.0043536200000000, -0.0030206900000000 ] - [ -0.0002867700000000, -0.0043536200000000, -0.0030206900000000 ] - [ 0.0002343300000000, 0.0004793200000000, -0.0012641800000000 ] - [ -0.0006691300000000, -0.0005056100000000, -0.0006062100000000 ] - [ -0.0002343300000000, -0.0004793200000000, -0.0012641800000000 ] - [ 0.0009588600000000, 0.0002910400000000, -0.0021032600000000 ] - [ 0.0034091500000000, 0.0015984800000000, -0.0087362400000000 ] - [ 0.0006691300000000, 0.0005056100000000, -0.0006062100000000 ] - [ -0.0007582500000000, -0.0011503200000000, 0.0014990100000000 ] - [ -0.0002459600000000, -0.0001849900000000, 0.0004494100000000 ] - [ 0.0019764800000000, -0.0043322200000000, 0.0051597300000000 ] - [ -0.0000941300000000, -0.0003226800000000, -0.0003352100000000 ] - [ -0.0006339600000000, 0.0004619600000000, -0.0015244100000000 ] - [ 0.0002096100000000, -0.0002164700000000, -0.0005321100000000 ] - [ 0.0005471900000000, 0.0022066400000000, 0.0000401200000000 ] - [ 0.0003616500000000, 0.0000861900000000, -0.0003367900000000 ] - [ -0.0013060800000000, 0.0029119200000000, -0.0032267200000000 ] - [ -0.0000351600000000, 0.0000387600000000, -0.0012191700000000 ] - [ -0.0015414200000000, -0.0000589600000000, 0.0014631300000000 ] - [ 0.0000351600000000, -0.0000387600000000, -0.0012191700000000 ] - [ 0.0000496000000000, 0.0015793300000000, 0.0014702600000000 ] - [ -0.0012792400000000, 0.0010228800000000, 0.0000499400000000 ] - [ 0.0004764300000000, -0.0006298700000000, -0.0015665400000000 ] - [ 0.0005535000000000, 0.0000295600000000, -0.0014694300000000 ] - [ 0.0029305000000000, -0.0013125700000000, -0.0031717500000000 ] - [ -0.0002212300000000, 0.0001759600000000, -0.0005349600000000 ] - [ -0.0004764300000000, 0.0006298700000000, -0.0015665400000000 ] - [ 0.0002212300000000, -0.0001759600000000, -0.0005349600000000 ] - [ -0.0000295200000000, 0.0000698400000000, -0.0012134900000000 ] - [ 0.0000295200000000, -0.0000698400000000, -0.0012134900000000 ] - [ -0.0043101900000000, -0.0002854700000000, -0.0030185600000000 ] - [ 0.0010109600000000, -0.0012690700000000, 0.0000209800000000 ] - [ -0.0002096100000000, 0.0002164700000000, -0.0005321100000000 ] - [ -0.0000706700000000, -0.0005487200000000, -0.0014865300000000 ] - [ -0.0022530500000000, -0.0005331100000000, 0.0000725900000000 ] - [ -0.0002070200000000, 0.0002385700000000, 0.0015210300000000 ] - [ 0.0005028800000000, 0.0006832800000000, -0.0006551700000000 ] - [ -0.0005173000000000, -0.0002378700000000, -0.0012798000000000 ] - [ -0.0001026200000000, 0.0001385000000000, -0.0039070200000000 ] - [ 0.0001176100000000, -0.0001033400000000, -0.0039155800000000 ] - [ 0.0002822100000000, 0.0009620600000000, -0.0020656800000000 ] - [ 0.0043101900000000, 0.0002854700000000, -0.0030185600000000 ] - [ 0.0001408800000000, 0.0002477100000000, 0.0004639300000000 ] - [ 0.0002780500000000, -0.0002195800000000, 0.0015192900000000 ] - [ -0.0015507100000000, -0.0033891900000000, -0.0086881700000000 ] - [ 0.0005173000000000, 0.0002378700000000, -0.0012798000000000 ] - [ -0.0005028800000000, -0.0006832800000000, -0.0006551700000000 ] - [ -0.0011358800000000, -0.0007479200000000, 0.0015462100000000 ] - [ -0.0003943000000000, 0.0004219400000000, -0.0000072600000000 ] - [ 0.0003943000000000, -0.0004219400000000, -0.0000072600000000 ] - [ 0.0002369700000000, 0.0000694000000000, 0.0022749900000000 ] - [ -0.0044278400000000, -0.0041180100000000, 0.0005003600000000 ] - [ -0.0002369700000000, -0.0000694000000000, 0.0022749900000000 ] - [ 0.0007582500000000, 0.0011503200000000, 0.0014990100000000 ] - [ 0.0002459600000000, 0.0001849900000000, 0.0004494100000000 ] - [ 0.0044278400000000, 0.0041180100000000, 0.0005003600000000 ] - [ -0.0009588600000000, -0.0002910400000000, -0.0021032600000000 ] - [ -0.0034091500000000, -0.0015984800000000, -0.0087362400000000 ] - [ 0.0006339600000000, -0.0004619600000000, -0.0015244100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0522639200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027535300000000 ] - [ -0.0071405200000000, -0.0026996700000000, -0.0013612800000000 ] - [ -0.0012967300000000, 0.0010294000000000, -0.0006676500000000 ] - [ 0.0003001900000000, 0.0004646400000000, 0.0010568400000000 ] - [ 0.0009618100000000, -0.0020145200000000, 0.0045156400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023379700000000 ] - [ -0.0004780400000000, -0.0002984000000000, 0.0010543600000000 ] - [ 0.0027272700000000, 0.0071392900000000, -0.0012745300000000 ] - [ -0.0020087800000000, 0.0009657500000000, 0.0045155800000000 ] - [ 0.0010312900000000, -0.0012890800000000, -0.0006667900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0513865100000000 ] - [ 0.0002220300000000, -0.0006509900000000, -0.0011402300000000 ] - [ -0.0032535600000000, -0.0001207400000000, 0.0040694900000000 ] - [ 0.0209297300000000, 0.0048060500000000, -0.0081275900000000 ] - [ -0.0005063200000000, -0.0000661700000000, 0.0011143500000000 ] - [ 0.0048409500000000, 0.0210411300000000, -0.0082364100000000 ] - [ -0.0048409500000000, -0.0210411300000000, -0.0082364100000000 ] - [ 0.0001260300000000, 0.0032234400000000, 0.0040720600000000 ] - [ 0.0006544600000000, -0.0002167700000000, -0.0011384800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000734300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023349700000000 ] - [ -0.0003001900000000, -0.0004646400000000, 0.0010568400000000 ] - [ -0.0009618100000000, 0.0020145200000000, 0.0045156400000000 ] - [ 0.0071405200000000, 0.0026996700000000, -0.0013612800000000 ] - [ 0.0012967300000000, -0.0010294000000000, -0.0006676500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027580700000000 ] - [ -0.0027272700000000, -0.0071392900000000, -0.0012745300000000 ] - [ 0.0004780400000000, 0.0002984000000000, 0.0010543600000000 ] - [ -0.0010312900000000, 0.0012890800000000, -0.0006667900000000 ] - [ 0.0020087800000000, -0.0009657500000000, 0.0045155800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000750800000000 ] - [ -0.0001260300000000, -0.0032234400000000, 0.0040720600000000 ] - [ -0.0006544600000000, 0.0002167700000000, -0.0011384800000000 ] - [ 0.0005063200000000, 0.0000661700000000, 0.0011143500000000 ] - [ -0.0209297300000000, -0.0048060500000000, -0.0081275900000000 ] - [ 0.0000634500000000, 0.0005030900000000, 0.0011155400000000 ] - [ -0.0000634500000000, -0.0005030900000000, 0.0011155400000000 ] - [ -0.0002220300000000, 0.0006509900000000, -0.0011402300000000 ] - [ 0.0032535600000000, 0.0001207400000000, 0.0040694900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2144333300000000 ] - [ -0.0045117600000000, 0.0165049300000000, -0.0042614700000000 ] - [ 0.0045117600000000, -0.0165049300000000, -0.0042614700000000 ] - [ 0.0165361000000000, -0.0044818900000000, -0.0043377500000000 ] - [ -0.0165361000000000, 0.0044818900000000, -0.0043377500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007295400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005342900000000 ] - [ -0.0017830200000000, -0.0025821700000000, 0.0048132400000000 ] - [ 0.0017830200000000, 0.0025821700000000, 0.0048132400000000 ] - [ -0.0009790500000000, -0.0017752600000000, -0.0023390400000000 ] - [ 0.0009790500000000, 0.0017752600000000, -0.0023390400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016551100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015002400000000 ] - [ -0.0013326000000000, 0.0008707400000000, 0.0021021300000000 ] - [ 0.0013326000000000, -0.0008707400000000, 0.0021021300000000 ] - [ 0.0008679600000000, -0.0013213000000000, 0.0021098100000000 ] - [ -0.0008679600000000, 0.0013213000000000, 0.0021098100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007405400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005140800000000 ] - [ -0.0017819800000000, -0.0009818800000000, -0.0023189300000000 ] - [ 0.0017819800000000, 0.0009818800000000, -0.0023189300000000 ] - [ -0.0025604000000000, -0.0017805000000000, 0.0048130700000000 ] - [ 0.0025604000000000, 0.0017805000000000, 0.0048130700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0121960400000000 ]