# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74723b5c-f159-44e7-8452-fa02f3ddae4f/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 Y3Ga5O12 / Ia-3d (230) / materials id 5444](https://mdr.nims.go.jp/datasets/30d21e1d-16e0-4df7-a65b-70fb54fcff82) ## 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: - [ -6.130919385000000, 6.130919385000000, 6.130919385000000 ] # a - [ 6.130919385000000, -6.130919385000000, 6.130919385000000 ] # b - [ 6.130919385000000, 6.130919385000000, -6.130919385000000 ] # c points: - symbol: O # 1 coordinates: [ 0.876817600000000, 0.406120160000000, 0.083331340000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.706513740000000, 0.529302560000000, 0.623182400000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.083331340000000, 0.876817600000000, 0.406120160000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.677211180000000, 0.093879840000000, 0.970697440000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.529302560000000, 0.406120160000000, 0.822788820000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.406120160000000, 0.083331340000000, 0.876817600000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.970697440000000, 0.793486260000000, 0.876817600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.416668660000000, 0.822788820000000, 0.793486260000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.083331340000000, 0.706513740000000, 0.677211180000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.406120160000000, 0.822788820000000, 0.529302560000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.677211180000000, 0.083331340000000, 0.706513740000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.876817600000000, 0.970697440000000, 0.793486260000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.706513740000000, 0.677211180000000, 0.083331340000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.623182400000000, 0.416668660000000, 0.093879840000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.093879840000000, 0.623182400000000, 0.416668660000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.822788820000000, 0.529302560000000, 0.406120160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.793486260000000, 0.876817600000000, 0.970697440000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.822788820000000, 0.793486260000000, 0.416668660000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.623182400000000, 0.706513740000000, 0.529302560000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.916668660000000, 0.293486260000000, 0.322788820000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.793486260000000, 0.416668660000000, 0.822788820000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.529302560000000, 0.623182400000000, 0.706513740000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.970697440000000, 0.677211180000000, 0.093879840000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.416668660000000, 0.093879840000000, 0.623182400000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.123182400000000, 0.593879840000000, 0.916668660000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.293486260000000, 0.470697440000000, 0.376817600000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.916668660000000, 0.123182400000000, 0.593879840000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.322788820000000, 0.906120160000000, 0.029302560000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.470697440000000, 0.593879840000000, 0.177211180000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.593879840000000, 0.916668660000000, 0.123182400000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.029302560000000, 0.206513740000000, 0.123182400000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.583331340000000, 0.177211180000000, 0.206513740000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.583331340000000, 0.906120160000000, 0.376817600000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.029302560000000, 0.322788820000000, 0.906120160000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.470697440000000, 0.376817600000000, 0.293486260000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.906120160000000, 0.029302560000000, 0.322788820000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.206513740000000, 0.583331340000000, 0.177211180000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.376817600000000, 0.293486260000000, 0.470697440000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.177211180000000, 0.206513740000000, 0.583331340000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.206513740000000, 0.123182400000000, 0.029302560000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.177211180000000, 0.470697440000000, 0.593879840000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.906120160000000, 0.376817600000000, 0.583331340000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.376817600000000, 0.583331340000000, 0.906120160000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.293486260000000, 0.322788820000000, 0.916668660000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.123182400000000, 0.029302560000000, 0.206513740000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.322788820000000, 0.916668660000000, 0.293486260000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.593879840000000, 0.177211180000000, 0.470697440000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.093879840000000, 0.970697440000000, 0.677211180000000 ] mass: 15.999400 - symbol: Ga # 49 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 - symbol: Ga # 50 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 - symbol: Ga # 51 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 52 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 53 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 54 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 69.723000 - symbol: Ga # 55 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 - symbol: Ga # 56 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000000000000 ] mass: 69.723000 - symbol: Ga # 57 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 69.723000 - symbol: Ga # 58 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 60 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 - symbol: Ga # 61 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 66 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Y # 69 coordinates: [ 0.875000000000000, 0.750000000000000, 0.625000000000000 ] mass: 88.905850 - symbol: Y # 70 coordinates: [ 0.750000000000000, 0.625000000000000, 0.875000000000000 ] mass: 88.905850 - symbol: Y # 71 coordinates: [ 0.250000000000000, 0.875000000000000, 0.625000000000000 ] mass: 88.905850 - symbol: Y # 72 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 88.905850 - symbol: Y # 73 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 88.905850 - symbol: Y # 74 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 88.905850 - symbol: Y # 75 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375000000000000 ] mass: 88.905850 - symbol: Y # 76 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 88.905850 - symbol: Y # 77 coordinates: [ 0.750000000000000, 0.125000000000000, 0.375000000000000 ] mass: 88.905850 - symbol: Y # 78 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 88.905850 - symbol: Y # 79 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 88.905850 - symbol: Y # 80 coordinates: [ 0.375000000000000, 0.750000000000000, 0.125000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.081553836969918, 0.081553836969918 ] # a* - [ 0.081553836969918, 0.000000000000000, 0.081553836969918 ] # b* - [ 0.081553836969918, 0.081553836969918, 0.000000000000000 ] # c*unit_cell: lattice: - [ 12.261838770000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.261838770000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.261838770000001 ] # c points: - symbol: O # 1 coordinates: [ 0.306316950000000, 0.777014390000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.222985610000000, 0.400196790000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.599803210000000, 0.806316950000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.193683050000000, 0.777014390000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.349803210000000, 0.472985610000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.777014390000000, 0.099803210000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.349803210000000, 0.527014390000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.099803210000000, 0.693683050000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.150196790000000, 0.527014390000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.972985610000000, 0.556316950000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.056316950000000, 0.650196790000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.443683050000000, 0.349803210000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.527014390000000, 0.556316950000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.443683050000000, 0.650196790000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.472985610000000, 0.943683050000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.556316950000000, 0.849803210000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.527014390000000, 0.443683050000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.693683050000000, 0.722985610000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.306316950000000, 0.222985610000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.349803210000000, 0.972985610000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.222985610000000, 0.599803210000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.400196790000000, 0.306316950000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.400196790000000, 0.693683050000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.650196790000000, 0.972985610000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.193683050000000, 0.722985610000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.277014390000000, 0.099803210000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.900196790000000, 0.693683050000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.306316950000000, 0.722985610000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.150196790000000, 0.027014390000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.722985610000000, 0.400196790000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.150196790000000, 0.972985610000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.400196790000000, 0.806316950000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.849803210000000, 0.527014390000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.099803210000000, 0.806316950000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.099803210000000, 0.193683050000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.222985610000000, 0.099803210000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.277014390000000, 0.900196790000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.193683050000000, 0.277014390000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.806316950000000, 0.777014390000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.972985610000000, 0.056316950000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.943683050000000, 0.650196790000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.027014390000000, 0.556316950000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.056316950000000, 0.849803210000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.972985610000000, 0.943683050000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.056316950000000, 0.150196790000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.443683050000000, 0.849803210000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.527014390000000, 0.943683050000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.277014390000000, 0.400196790000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.806316950000000, 0.277014390000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.722985610000000, 0.900196790000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 51 coordinates: [ 0.099803210000000, 0.306316950000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 52 coordinates: [ 0.693683050000000, 0.277014390000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 53 coordinates: [ 0.849803210000000, 0.972985610000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 54 coordinates: [ 0.277014390000000, 0.599803210000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 55 coordinates: [ 0.849803210000000, 0.027014390000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.599803210000000, 0.193683050000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.650196790000000, 0.027014390000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.472985610000000, 0.056316950000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.556316950000000, 0.150196790000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.943683050000000, 0.849803210000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.027014390000000, 0.056316950000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.943683050000000, 0.150196790000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.972985610000000, 0.443683050000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.056316950000000, 0.349803210000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.027014390000000, 0.943683050000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.193683050000000, 0.222985610000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.806316950000000, 0.722985610000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.849803210000000, 0.472985610000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.722985610000000, 0.099803210000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.900196790000000, 0.806316950000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.900196790000000, 0.193683050000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.150196790000000, 0.472985610000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 73 coordinates: [ 0.693683050000000, 0.222985610000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 74 coordinates: [ 0.777014390000000, 0.599803210000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 75 coordinates: [ 0.400196790000000, 0.193683050000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 76 coordinates: [ 0.806316950000000, 0.222985610000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 77 coordinates: [ 0.650196790000000, 0.527014390000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 78 coordinates: [ 0.222985610000000, 0.900196790000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 79 coordinates: [ 0.650196790000000, 0.472985610000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.900196790000000, 0.306316950000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.349803210000000, 0.027014390000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.599803210000000, 0.306316950000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.599803210000000, 0.693683050000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.722985610000000, 0.599803210000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.777014390000000, 0.400196790000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.693683050000000, 0.777014390000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.306316950000000, 0.277014390000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.472985610000000, 0.556316950000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.443683050000000, 0.150196790000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.527014390000000, 0.056316950000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.556316950000000, 0.349803210000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.472985610000000, 0.443683050000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.556316950000000, 0.650196790000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.943683050000000, 0.349803210000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.027014390000000, 0.443683050000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.777014390000000, 0.900196790000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 48 - symbol: Ga # 97 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 98 - symbol: Ga # 99 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 99 - symbol: Ga # 100 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 100 - symbol: Ga # 101 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 102 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 102 - symbol: Ga # 103 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 103 - symbol: Ga # 104 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 104 - symbol: Ga # 105 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 106 - symbol: Ga # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 107 - symbol: Ga # 108 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 108 - symbol: Ga # 109 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 110 - symbol: Ga # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 111 - symbol: Ga # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 112 - symbol: Ga # 113 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 114 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 114 - symbol: Ga # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 115 - symbol: Ga # 116 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 116 - symbol: Ga # 117 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 118 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 98 - symbol: Ga # 119 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 99 - symbol: Ga # 120 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 100 - symbol: Ga # 121 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 122 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 102 - symbol: Ga # 123 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 103 - symbol: Ga # 124 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 104 - symbol: Ga # 125 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 126 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 106 - symbol: Ga # 127 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 107 - symbol: Ga # 128 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 108 - symbol: Ga # 129 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 130 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 110 - symbol: Ga # 131 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 111 - symbol: Ga # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 112 - symbol: Ga # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 134 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 114 - symbol: Ga # 135 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 115 - symbol: Ga # 136 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 116 - symbol: Y # 137 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 137 - symbol: Y # 138 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 138 - symbol: Y # 139 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 139 - symbol: Y # 140 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 140 - symbol: Y # 141 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 141 - symbol: Y # 142 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 142 - symbol: Y # 143 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 143 - symbol: Y # 144 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 144 - symbol: Y # 145 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 145 - symbol: Y # 146 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 146 - symbol: Y # 147 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 147 - symbol: Y # 148 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 148 - symbol: Y # 149 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 137 - symbol: Y # 150 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 138 - symbol: Y # 151 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 139 - symbol: Y # 152 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 140 - symbol: Y # 153 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 141 - symbol: Y # 154 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 142 - symbol: Y # 155 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 143 - symbol: Y # 156 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 144 - symbol: Y # 157 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 145 - symbol: Y # 158 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 146 - symbol: Y # 159 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 147 - symbol: Y # 160 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 148supercell: lattice: - [ 12.261838770000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.261838770000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.261838770000001 ] # c points: - symbol: O # 1 coordinates: [ 0.306316950000000, 0.777014390000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.222985610000000, 0.400196790000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.599803210000000, 0.806316950000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.193683050000000, 0.777014390000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.349803210000000, 0.472985610000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.777014390000000, 0.099803210000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.349803210000000, 0.527014390000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.099803210000000, 0.693683050000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.150196790000000, 0.527014390000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.972985610000000, 0.556316950000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.056316950000000, 0.650196790000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.443683050000000, 0.349803210000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.527014390000000, 0.556316950000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.443683050000000, 0.650196790000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.472985610000000, 0.943683050000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.556316950000000, 0.849803210000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.527014390000000, 0.443683050000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.693683050000000, 0.722985610000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.306316950000000, 0.222985610000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.349803210000000, 0.972985610000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.222985610000000, 0.599803210000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.400196790000000, 0.306316950000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.400196790000000, 0.693683050000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.650196790000000, 0.972985610000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.193683050000000, 0.722985610000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.277014390000000, 0.099803210000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.900196790000000, 0.693683050000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.306316950000000, 0.722985610000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.150196790000000, 0.027014390000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.722985610000000, 0.400196790000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.150196790000000, 0.972985610000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.400196790000000, 0.806316950000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.849803210000000, 0.527014390000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.099803210000000, 0.806316950000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.099803210000000, 0.193683050000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.222985610000000, 0.099803210000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.277014390000000, 0.900196790000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.193683050000000, 0.277014390000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.806316950000000, 0.777014390000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.972985610000000, 0.056316950000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.943683050000000, 0.650196790000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.027014390000000, 0.556316950000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.056316950000000, 0.849803210000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.972985610000000, 0.943683050000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.056316950000000, 0.150196790000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.443683050000000, 0.849803210000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.527014390000000, 0.943683050000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.277014390000000, 0.400196790000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.806316950000000, 0.277014390000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 50 coordinates: [ 0.722985610000000, 0.900196790000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 51 coordinates: [ 0.099803210000000, 0.306316950000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 52 coordinates: [ 0.693683050000000, 0.277014390000000, 0.400196790000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 53 coordinates: [ 0.849803210000000, 0.972985610000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 54 coordinates: [ 0.277014390000000, 0.599803210000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 55 coordinates: [ 0.849803210000000, 0.027014390000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 56 coordinates: [ 0.599803210000000, 0.193683050000000, 0.222985610000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 57 coordinates: [ 0.650196790000000, 0.027014390000000, 0.056316950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 58 coordinates: [ 0.472985610000000, 0.056316950000000, 0.349803210000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 59 coordinates: [ 0.556316950000000, 0.150196790000000, 0.527014390000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 60 coordinates: [ 0.943683050000000, 0.849803210000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 61 coordinates: [ 0.027014390000000, 0.056316950000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 62 coordinates: [ 0.943683050000000, 0.150196790000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 63 coordinates: [ 0.972985610000000, 0.443683050000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 64 coordinates: [ 0.056316950000000, 0.349803210000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 65 coordinates: [ 0.027014390000000, 0.943683050000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 66 coordinates: [ 0.193683050000000, 0.222985610000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 67 coordinates: [ 0.806316950000000, 0.722985610000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 68 coordinates: [ 0.849803210000000, 0.472985610000000, 0.443683050000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 69 coordinates: [ 0.722985610000000, 0.099803210000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 70 coordinates: [ 0.900196790000000, 0.806316950000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 71 coordinates: [ 0.900196790000000, 0.193683050000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 72 coordinates: [ 0.150196790000000, 0.472985610000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 73 coordinates: [ 0.693683050000000, 0.222985610000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 74 coordinates: [ 0.777014390000000, 0.599803210000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 75 coordinates: [ 0.400196790000000, 0.193683050000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 76 coordinates: [ 0.806316950000000, 0.222985610000000, 0.099803210000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 77 coordinates: [ 0.650196790000000, 0.527014390000000, 0.943683050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 78 coordinates: [ 0.222985610000000, 0.900196790000000, 0.693683050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 79 coordinates: [ 0.650196790000000, 0.472985610000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 80 coordinates: [ 0.900196790000000, 0.306316950000000, 0.277014390000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 81 coordinates: [ 0.349803210000000, 0.027014390000000, 0.556316950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 82 coordinates: [ 0.599803210000000, 0.306316950000000, 0.722985610000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 83 coordinates: [ 0.599803210000000, 0.693683050000000, 0.777014390000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 84 coordinates: [ 0.722985610000000, 0.599803210000000, 0.306316950000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 85 coordinates: [ 0.777014390000000, 0.400196790000000, 0.806316950000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 86 coordinates: [ 0.693683050000000, 0.777014390000000, 0.599803210000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 87 coordinates: [ 0.306316950000000, 0.277014390000000, 0.900196790000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 88 coordinates: [ 0.472985610000000, 0.556316950000000, 0.650196790000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 89 coordinates: [ 0.443683050000000, 0.150196790000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 90 coordinates: [ 0.527014390000000, 0.056316950000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 91 coordinates: [ 0.556316950000000, 0.349803210000000, 0.027014390000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 92 coordinates: [ 0.472985610000000, 0.443683050000000, 0.849803210000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 93 coordinates: [ 0.556316950000000, 0.650196790000000, 0.472985610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 94 coordinates: [ 0.943683050000000, 0.349803210000000, 0.972985610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 95 coordinates: [ 0.027014390000000, 0.443683050000000, 0.150196790000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 96 coordinates: [ 0.777014390000000, 0.900196790000000, 0.193683050000000 ] mass: 15.999400 reduced_to: 48 - symbol: Ga # 97 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 98 - symbol: Ga # 99 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 99 - symbol: Ga # 100 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 100 - symbol: Ga # 101 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 102 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 102 - symbol: Ga # 103 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 103 - symbol: Ga # 104 coordinates: [ 0.875000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 104 - symbol: Ga # 105 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 106 - symbol: Ga # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 107 - symbol: Ga # 108 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 108 - symbol: Ga # 109 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 110 - symbol: Ga # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 111 - symbol: Ga # 112 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 112 - symbol: Ga # 113 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 114 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 114 - symbol: Ga # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 115 - symbol: Ga # 116 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 116 - symbol: Ga # 117 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 118 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 98 - symbol: Ga # 119 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 99 - symbol: Ga # 120 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 100 - symbol: Ga # 121 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 122 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 102 - symbol: Ga # 123 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 103 - symbol: Ga # 124 coordinates: [ 0.375000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 104 - symbol: Ga # 125 coordinates: [ 0.625000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 126 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 106 - symbol: Ga # 127 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 107 - symbol: Ga # 128 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 108 - symbol: Ga # 129 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 130 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 110 - symbol: Ga # 131 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 111 - symbol: Ga # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 112 - symbol: Ga # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 134 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 114 - symbol: Ga # 135 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 115 - symbol: Ga # 136 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 116 - symbol: Y # 137 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 137 - symbol: Y # 138 coordinates: [ 0.375000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 138 - symbol: Y # 139 coordinates: [ 0.125000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 139 - symbol: Y # 140 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 140 - symbol: Y # 141 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 141 - symbol: Y # 142 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 142 - symbol: Y # 143 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 143 - symbol: Y # 144 coordinates: [ 0.125000000000000, 0.000000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 144 - symbol: Y # 145 coordinates: [ 0.375000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 145 - symbol: Y # 146 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 88.905850 reduced_to: 146 - symbol: Y # 147 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 88.905850 reduced_to: 147 - symbol: Y # 148 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 148 - symbol: Y # 149 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 137 - symbol: Y # 150 coordinates: [ 0.875000000000000, 0.000000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 138 - symbol: Y # 151 coordinates: [ 0.625000000000000, 0.000000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 139 - symbol: Y # 152 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 140 - symbol: Y # 153 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 141 - symbol: Y # 154 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 142 - symbol: Y # 155 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 143 - symbol: Y # 156 coordinates: [ 0.625000000000000, 0.500000000000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 144 - symbol: Y # 157 coordinates: [ 0.875000000000000, 0.500000000000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 145 - symbol: Y # 158 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 88.905850 reduced_to: 146 - symbol: Y # 159 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 88.905850 reduced_to: 147 - symbol: Y # 160 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 148displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0918095700000000, 0.0269420100000000, -0.0237097700000000 ] - [ -0.0008234900000000, 0.0012433000000000, -0.0007152800000000 ] - [ 0.0024061800000000, 0.0011865700000000, 0.0035101100000000 ] - [ -0.0000185700000000, 0.0009310300000000, 0.0136646800000000 ] - [ -0.0029500100000000, 0.0002044400000000, -0.0004530000000000 ] - [ 0.0010976600000000, 0.0003159700000000, 0.0001186600000000 ] - [ -0.0009902500000000, -0.0004571400000000, 0.0004371000000000 ] - [ 0.0010606500000000, 0.0007143400000000, 0.0015084900000000 ] - [ -0.0003430700000000, 0.0001762300000000, 0.0001221700000000 ] - [ 0.0008060600000000, 0.0004564700000000, 0.0006822700000000 ] - [ 0.0028431800000000, 0.0021643000000000, 0.0010866100000000 ] - [ -0.0002999000000000, -0.0000821700000000, 0.0000889600000000 ] - [ 0.0003837300000000, -0.0038718600000000, 0.0011411400000000 ] - [ 0.0039978200000000, -0.0097673900000000, -0.0093543000000000 ] - [ 0.0048112400000000, 0.0096267700000000, 0.0031775200000000 ] - [ 0.0028618300000000, 0.0023563100000000, -0.0034066100000000 ] - [ -0.0003465500000000, -0.0004601000000000, 0.0004572400000000 ] - [ 0.0073154300000000, -0.0009283800000000, -0.0015848700000000 ] - [ -0.0005138400000000, 0.0001431100000000, -0.0000928900000000 ] - [ -0.0035048100000000, 0.0025189800000000, -0.0019410800000000 ] - [ -0.0009997400000000, 0.0094218200000000, -0.0051791000000000 ] - [ -0.0006522300000000, -0.0001453700000000, 0.0001330000000000 ] - [ 0.0004536800000000, -0.0051826800000000, 0.0114499000000000 ] - [ 0.0005096100000000, 0.0003297700000000, 0.0006533800000000 ] - [ -0.0012891500000000, 0.0003328700000000, -0.0010053300000000 ] - [ -0.0018624100000000, -0.0000077900000000, -0.0001918700000000 ] - [ 0.0030008100000000, 0.0007739900000000, -0.0002854700000000 ] - [ -0.0008658700000000, -0.0000924500000000, 0.0000158100000000 ] - [ -0.0003400700000000, -0.0002192700000000, -0.0004918100000000 ] - [ 0.0008186100000000, -0.0003586200000000, 0.0000888600000000 ] - [ 0.0047932900000000, -0.0090930000000000, 0.0019587500000000 ] - [ -0.0021146600000000, 0.0001938400000000, -0.0010738300000000 ] - [ 0.0017540200000000, -0.0003730700000000, 0.0000208900000000 ] - [ 0.0113843100000000, -0.0013490000000000, -0.0078142700000000 ] - [ -0.0000065000000000, -0.0004429600000000, -0.0001771300000000 ] - [ -0.0006758800000000, -0.0000985700000000, 0.0001075200000000 ] - [ -0.0036166700000000, -0.0014433200000000, -0.0013915900000000 ] - [ -0.0003951100000000, 0.0000134500000000, -0.0000742600000000 ] - [ 0.0013332600000000, -0.0001184100000000, 0.0001467800000000 ] - [ 0.0015347000000000, -0.0005755600000000, -0.0007060900000000 ] - [ 0.0007221100000000, 0.0004817400000000, -0.0003524100000000 ] - [ 0.0005583600000000, 0.0005079700000000, -0.0004703800000000 ] - [ -0.0000393900000000, -0.0002216200000000, -0.0002420500000000 ] - [ 0.0012062200000000, -0.0009313300000000, -0.0009299600000000 ] - [ 0.0006574000000000, -0.0015259300000000, 0.0007562400000000 ] - [ -0.0007222900000000, 0.0008113400000000, 0.0010126000000000 ] - [ -0.0000760700000000, 0.0001811500000000, 0.0000454300000000 ] - [ -0.0004999600000000, 0.0002376300000000, 0.0001213000000000 ] - [ 0.0003454400000000, -0.0000281600000000, 0.0000544400000000 ] - [ 0.0008490200000000, 0.0002678600000000, -0.0005725800000000 ] - [ -0.0000541200000000, 0.0001175100000000, 0.0002724400000000 ] - [ 0.0002506200000000, -0.0000068600000000, 0.0001535300000000 ] - [ 0.0006735800000000, 0.0000617800000000, -0.0000302500000000 ] - [ -0.0016316000000000, 0.0008261300000000, 0.0011815100000000 ] - [ 0.0013975800000000, -0.0000264300000000, -0.0001232600000000 ] - [ 0.0001474600000000, 0.0005693600000000, 0.0002042700000000 ] - [ 0.0015888800000000, 0.0009714500000000, -0.0004385500000000 ] - [ -0.0005479300000000, 0.0005655400000000, 0.0011637500000000 ] - [ 0.0000344800000000, 0.0001902900000000, 0.0001544100000000 ] - [ 0.0023755000000000, -0.0003382100000000, 0.0007565200000000 ] - [ 0.0002236400000000, -0.0001924500000000, 0.0001609700000000 ] - [ 0.0003498100000000, -0.0001588500000000, -0.0000576500000000 ] - [ 0.0003217100000000, 0.0001700100000000, 0.0001513700000000 ] - [ 0.0000373900000000, 0.0000829400000000, -0.0000805700000000 ] - [ 0.0007880000000000, -0.0005657200000000, 0.0010042100000000 ] - [ -0.0001884300000000, 0.0000019600000000, 0.0000389600000000 ] - [ 0.0015956000000000, 0.0001745300000000, -0.0008645500000000 ] - [ 0.0006460500000000, 0.0000672100000000, -0.0000017800000000 ] - [ 0.0004594200000000, 0.0000808900000000, -0.0000502800000000 ] - [ 0.0010858800000000, -0.0001212500000000, 0.0001280900000000 ] - [ 0.0005089900000000, -0.0000493300000000, 0.0001629200000000 ] - [ 0.0007585000000000, 0.0015446200000000, 0.0003814300000000 ] - [ 0.0003269200000000, 0.0001231300000000, -0.0001712100000000 ] - [ 0.0006881600000000, -0.0001702900000000, -0.0000564900000000 ] - [ -0.0004630500000000, 0.0000870000000000, -0.0000151900000000 ] - [ 0.0007115300000000, 0.0000429800000000, 0.0000414300000000 ] - [ 0.0014517800000000, -0.0009323200000000, -0.0004905100000000 ] - [ -0.0007400200000000, -0.0007852500000000, 0.0007773500000000 ] - [ 0.0003467200000000, -0.0001889200000000, 0.0000025300000000 ] - [ 0.0006133000000000, 0.0000575700000000, -0.0000748700000000 ] - [ -0.0008093800000000, 0.0000599500000000, 0.0000247000000000 ] - [ 0.0001253600000000, -0.0001281300000000, -0.0000885200000000 ] - [ 0.0009141100000000, -0.0001061800000000, -0.0013817400000000 ] - [ 0.0012193300000000, -0.0004266100000000, 0.0004441900000000 ] - [ 0.0005398100000000, -0.0000550300000000, -0.0001286700000000 ] - [ 0.0004986700000000, 0.0001085700000000, -0.0001152500000000 ] - [ -0.0006828600000000, -0.0001018500000000, 0.0002271400000000 ] - [ -0.0004948200000000, -0.0001803600000000, 0.0001008100000000 ] - [ -0.0007223800000000, 0.0008478800000000, -0.0003788400000000 ] - [ -0.0001480900000000, 0.0005085500000000, -0.0006231700000000 ] - [ -0.0000415000000000, -0.0003638800000000, -0.0001646000000000 ] - [ -0.0004944300000000, -0.0009377000000000, -0.0008522100000000 ] - [ 0.0006541800000000, -0.0006577000000000, 0.0013505600000000 ] - [ 0.0007248900000000, -0.0001455000000000, -0.0000114400000000 ] - [ 0.0007772400000000, 0.0005773700000000, -0.0001952000000000 ] - [ 0.0016850900000000, 0.0005974700000000, 0.0001473000000000 ] - [ -0.0021496200000000, 0.0014580000000000, 0.0013765500000000 ] - [ -0.0009206400000000, -0.0000808900000000, -0.0002704200000000 ] - [ -0.0006553700000000, -0.0009929400000000, 0.0053748700000000 ] - [ -0.0013019700000000, 0.0011406000000000, -0.0012384400000000 ] - [ -0.0062589300000000, -0.0014412400000000, -0.0014711300000000 ] - [ 0.0043970600000000, -0.0022980800000000, -0.0035392100000000 ] - [ 0.0300220300000000, -0.0261428200000000, 0.0240191000000000 ] - [ -0.0021099400000000, -0.0000496400000000, 0.0000009300000000 ] - [ -0.0017216800000000, -0.0017698700000000, 0.0012312400000000 ] - [ -0.0009019200000000, -0.0008790200000000, -0.0033935100000000 ] - [ -0.0007382800000000, 0.0003613300000000, -0.0003161500000000 ] - [ 0.0011270800000000, -0.0003175700000000, -0.0001062600000000 ] - [ 0.0034909100000000, -0.0004740300000000, -0.0038648000000000 ] - [ 0.0002666700000000, 0.0045897100000000, -0.0000600900000000 ] - [ -0.0003213000000000, -0.0004110800000000, 0.0002462500000000 ] - [ -0.0040965500000000, 0.0010194200000000, -0.0014427800000000 ] - [ -0.0039207000000000, 0.0003871200000000, -0.0013950400000000 ] - [ 0.0008338800000000, -0.0002650900000000, -0.0000514500000000 ] - [ 0.0191869600000000, -0.0001305900000000, -0.0072534600000000 ] - [ -0.0017026100000000, -0.0016763600000000, -0.0002233700000000 ] - [ 0.0005657000000000, 0.0001383400000000, 0.0001535900000000 ] - [ 0.0011111000000000, -0.0006342400000000, 0.0002234000000000 ] - [ -0.0003694600000000, 0.0000909900000000, 0.0001532000000000 ] - [ 0.0002352200000000, 0.0008272200000000, -0.0006803500000000 ] - [ 0.0002080400000000, 0.0000047200000000, -0.0000202400000000 ] - [ -0.0010095100000000, -0.0001482900000000, -0.0002038500000000 ] - [ -0.0004731400000000, 0.0000256800000000, 0.0000068500000000 ] - [ 0.0016062600000000, -0.0002456300000000, 0.0002711400000000 ] - [ -0.0004049500000000, -0.0003374100000000, 0.0005259900000000 ] - [ -0.0005130500000000, 0.0002482900000000, -0.0005515200000000 ] - [ 0.0003687000000000, -0.0003640800000000, -0.0001981800000000 ] - [ -0.0011471100000000, -0.0004927700000000, 0.0003865000000000 ] - [ -0.0007700500000000, 0.0000009500000000, -0.0001481300000000 ] - [ -0.0003486200000000, 0.0003694600000000, 0.0005362200000000 ] - [ -0.0002362500000000, -0.0040308300000000, 0.0028940000000000 ] - [ 0.0003205500000000, 0.0006564400000000, -0.0004674300000000 ] - [ 0.0005414400000000, -0.0000582600000000, -0.0001587100000000 ] - [ -0.0013885600000000, -0.0001077900000000, 0.0004491900000000 ] - [ -0.0005482900000000, 0.0000406500000000, 0.0000767700000000 ] - [ 0.0002834700000000, -0.0004882900000000, -0.0005681800000000 ] - [ 0.0006592900000000, 0.0000571500000000, 0.0001862100000000 ] - [ 0.0043394400000000, 0.0024805900000000, 0.0001087300000000 ] - [ 0.0000273200000000, -0.0008137100000000, -0.0007573700000000 ] - [ 0.0003711100000000, -0.0001867500000000, -0.0002596800000000 ] - [ 0.0043163100000000, 0.0001530400000000, 0.0001703300000000 ] - [ 0.0130242800000000, 0.0026980500000000, 0.0028216900000000 ] - [ 0.0032974100000000, 0.0016274900000000, -0.0010954600000000 ] - [ 0.0005882700000000, 0.0038588300000000, 0.0030247800000000 ] - [ 0.0013323700000000, -0.0000995800000000, 0.0007915500000000 ] - [ -0.0006834500000000, 0.0003626500000000, 0.0002873400000000 ] - [ -0.0020440300000000, -0.0013714100000000, 0.0033383200000000 ] - [ 0.0013660000000000, -0.0000325300000000, 0.0001813600000000 ] - [ -0.0039590300000000, -0.0012464400000000, 0.0007790300000000 ] - [ -0.0012772900000000, 0.0001584200000000, -0.0001357700000000 ] - [ -0.0026860900000000, -0.0022380500000000, -0.0016301000000000 ] - [ -0.0037443900000000, -0.0001128600000000, -0.0016075000000000 ] - [ -0.0002659300000000, 0.0000052600000000, -0.0000688400000000 ] - [ -0.0006770400000000, -0.0001477900000000, -0.0001702300000000 ] - [ -0.0013231100000000, 0.0001601700000000, -0.0003050200000000 ] - [ -0.0005308500000000, 0.0006012700000000, 0.0007457100000000 ] - [ -0.0017478600000000, -0.0003138300000000, 0.0000786300000000 ] - [ 0.0005826400000000, -0.0000877000000000, -0.0001142300000000 ] - [ 0.0003531400000000, -0.0000701600000000, 0.0003438000000000 ] - [ -0.0011251800000000, 0.0004807900000000, 0.0000041200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0900116800000000, -0.0271517200000000, 0.0236455900000000 ] - [ 0.0008531600000000, -0.0012188200000000, 0.0007072700000000 ] - [ -0.0024056500000000, -0.0011701800000000, -0.0034871800000000 ] - [ 0.0000840500000000, -0.0009607500000000, -0.0136459800000000 ] - [ 0.0029191000000000, -0.0001676700000000, 0.0004580900000000 ] - [ -0.0011312200000000, -0.0003210100000000, -0.0001166100000000 ] - [ 0.0009743300000000, 0.0004176200000000, -0.0004355700000000 ] - [ -0.0010647300000000, -0.0007075200000000, -0.0014622600000000 ] - [ 0.0003534200000000, -0.0002115800000000, -0.0001215100000000 ] - [ -0.0007625100000000, -0.0004584800000000, -0.0006942200000000 ] - [ -0.0028538400000000, -0.0021783800000000, -0.0011377300000000 ] - [ 0.0002987400000000, 0.0000705200000000, -0.0001242700000000 ] - [ -0.0004214500000000, 0.0038243500000000, -0.0011127700000000 ] - [ -0.0039852500000000, 0.0096728700000000, 0.0092792300000000 ] - [ -0.0047618900000000, -0.0095163500000000, -0.0031392800000000 ] - [ -0.0028355700000000, -0.0023296300000000, 0.0033979800000000 ] - [ 0.0003083100000000, 0.0004589500000000, -0.0004655400000000 ] - [ -0.0072113000000000, 0.0009502800000000, 0.0015442800000000 ] - [ 0.0005097100000000, -0.0001090300000000, 0.0001067500000000 ] - [ 0.0034503200000000, -0.0025227200000000, 0.0019777400000000 ] - [ 0.0010940000000000, -0.0093851000000000, 0.0051568100000000 ] - [ 0.0006547900000000, 0.0001454300000000, -0.0000921400000000 ] - [ -0.0005198700000000, 0.0051537200000000, -0.0114017800000000 ] - [ -0.0005001100000000, -0.0002868400000000, -0.0006474400000000 ] - [ 0.0012916800000000, -0.0002927000000000, 0.0010065900000000 ] - [ 0.0018223400000000, -0.0000127500000000, 0.0001928100000000 ] - [ -0.0029828300000000, -0.0007759400000000, 0.0003276300000000 ] - [ 0.0008614300000000, 0.0001319500000000, -0.0000269000000000 ] - [ 0.0003614900000000, 0.0001810100000000, 0.0004874000000000 ] - [ -0.0007809000000000, 0.0003683400000000, -0.0000850300000000 ] - [ -0.0047785700000000, 0.0091807200000000, -0.0019608000000000 ] - [ 0.0021097200000000, -0.0001867400000000, 0.0010301400000000 ] - [ -0.0017578700000000, 0.0003302900000000, -0.0000255400000000 ] - [ -0.0114983100000000, 0.0013743800000000, 0.0079524300000000 ] - [ -0.0000019700000000, 0.0004412400000000, 0.0001383400000000 ] - [ 0.0007131800000000, 0.0000814800000000, -0.0001039700000000 ] - [ 0.0035858100000000, 0.0014118500000000, 0.0013308100000000 ] - [ 0.0003937800000000, -0.0000524900000000, 0.0000616200000000 ] - [ -0.0013271000000000, 0.0000805900000000, -0.0001324700000000 ] - [ -0.0014863200000000, 0.0005758800000000, 0.0007116000000000 ] - [ -0.0007155100000000, -0.0004709000000000, 0.0003219400000000 ] - [ -0.0005838300000000, -0.0005091200000000, 0.0004539600000000 ] - [ 0.0000412700000000, 0.0002092700000000, 0.0002102800000000 ] - [ -0.0011636100000000, 0.0009347200000000, 0.0009229500000000 ] - [ -0.0006550700000000, 0.0015339300000000, -0.0007208500000000 ] - [ 0.0007136200000000, -0.0008193600000000, -0.0009750900000000 ] - [ 0.0000391300000000, -0.0001763200000000, -0.0000314300000000 ] - [ 0.0004644100000000, -0.0002230900000000, -0.0001190400000000 ] - [ -0.0003460000000000, -0.0000051600000000, -0.0000675000000000 ] - [ -0.0008105100000000, -0.0002514800000000, 0.0005623300000000 ] - [ 0.0000420600000000, -0.0001181300000000, -0.0003037600000000 ] - [ -0.0002488800000000, -0.0000271400000000, -0.0001383900000000 ] - [ -0.0006798700000000, -0.0000223200000000, 0.0000314400000000 ] - [ 0.0015856000000000, -0.0008337900000000, -0.0011757200000000 ] - [ -0.0014022800000000, -0.0000030600000000, 0.0001236800000000 ] - [ -0.0001590400000000, -0.0005674900000000, -0.0001637900000000 ] - [ -0.0015695200000000, -0.0009941600000000, 0.0004332000000000 ] - [ 0.0005711800000000, -0.0005667600000000, -0.0011704500000000 ] - [ -0.0000369500000000, -0.0001779000000000, -0.0001899600000000 ] - [ -0.0023622700000000, 0.0003335800000000, -0.0007976400000000 ] - [ -0.0002544600000000, 0.0001906000000000, -0.0001464100000000 ] - [ -0.0003464200000000, 0.0001693900000000, 0.0000946500000000 ] - [ -0.0002808300000000, -0.0001709100000000, -0.0001402300000000 ] - [ -0.0000349800000000, -0.0000928900000000, 0.0001172900000000 ] - [ -0.0008139200000000, 0.0005638600000000, -0.0010135400000000 ] - [ 0.0001892000000000, 0.0000308000000000, -0.0000517500000000 ] - [ -0.0015865300000000, -0.0001398400000000, 0.0008640400000000 ] - [ -0.0006562900000000, -0.0000352200000000, 0.0000057800000000 ] - [ -0.0004256800000000, -0.0000932000000000, 0.0000529300000000 ] - [ -0.0010670900000000, 0.0001189700000000, -0.0000949700000000 ] - [ -0.0004912400000000, 0.0000521200000000, -0.0001963100000000 ] - [ -0.0007221400000000, -0.0014702000000000, -0.0003715500000000 ] - [ -0.0003235200000000, -0.0000915200000000, 0.0001841300000000 ] - [ -0.0007212800000000, 0.0001591300000000, 0.0000563800000000 ] - [ 0.0004702100000000, -0.0000886800000000, 0.0000523100000000 ] - [ -0.0007098400000000, -0.0000105700000000, -0.0000563500000000 ] - [ -0.0014302700000000, 0.0008911700000000, 0.0004871200000000 ] - [ 0.0007729300000000, 0.0007977600000000, -0.0007725300000000 ] - [ -0.0003330800000000, 0.0002210300000000, -0.0000054400000000 ] - [ -0.0005962800000000, -0.0000591000000000, 0.0000381400000000 ] - [ 0.0007900700000000, -0.0000956100000000, -0.0000254100000000 ] - [ -0.0001379900000000, 0.0001254000000000, 0.0001241400000000 ] - [ -0.0009188200000000, 0.0001053500000000, 0.0013311600000000 ] - [ -0.0011798700000000, 0.0004042400000000, -0.0004390500000000 ] - [ -0.0005742700000000, 0.0000632600000000, 0.0001264000000000 ] - [ -0.0004972500000000, -0.0001452100000000, 0.0001060200000000 ] - [ 0.0006772500000000, 0.0000628300000000, -0.0002164600000000 ] - [ 0.0005219800000000, 0.0001771300000000, -0.0000870600000000 ] - [ 0.0007111800000000, -0.0008433400000000, 0.0003324700000000 ] - [ 0.0001023700000000, -0.0005083900000000, 0.0006096400000000 ] - [ 0.0000392700000000, 0.0003478900000000, 0.0001236200000000 ] - [ 0.0005207700000000, 0.0009320100000000, 0.0008284600000000 ] - [ -0.0006600400000000, 0.0006667800000000, -0.0013114700000000 ] - [ -0.0007146900000000, 0.0001323700000000, 0.0000453000000000 ] - [ -0.0008002600000000, -0.0005741700000000, 0.0002067600000000 ] - [ -0.0017142700000000, -0.0005786900000000, -0.0001437100000000 ] - [ 0.0021353600000000, -0.0014397100000000, -0.0013556000000000 ] - [ 0.0009175000000000, 0.0000765900000000, 0.0002654600000000 ] - [ 0.0006606700000000, 0.0009949200000000, -0.0053330600000000 ] - [ 0.0012953300000000, -0.0011271400000000, 0.0012239100000000 ] - [ 0.0062746800000000, 0.0014408200000000, 0.0014681000000000 ] - [ -0.0043476200000000, 0.0023205100000000, 0.0035278200000000 ] - [ -0.0297636100000000, 0.0266731100000000, -0.0245830900000000 ] - [ 0.0020982600000000, 0.0000426700000000, -0.0000017400000000 ] - [ 0.0016944500000000, 0.0017529500000000, -0.0012184200000000 ] - [ 0.0009239800000000, 0.0008878900000000, 0.0033786700000000 ] - [ 0.0007295100000000, -0.0003590300000000, 0.0003109200000000 ] - [ -0.0011221600000000, 0.0003136900000000, 0.0001079300000000 ] - [ -0.0034676000000000, 0.0004675700000000, 0.0038356000000000 ] - [ -0.0002592400000000, -0.0045609100000000, 0.0000655800000000 ] - [ 0.0003161500000000, 0.0004108300000000, -0.0002445000000000 ] - [ 0.0040715800000000, -0.0010195700000000, 0.0014415400000000 ] - [ 0.0038916900000000, -0.0003874900000000, 0.0013740000000000 ] - [ -0.0008303400000000, 0.0002649500000000, 0.0000519300000000 ] - [ -0.0191056200000000, 0.0000418300000000, 0.0076806700000000 ] - [ 0.0016845400000000, 0.0016904800000000, 0.0002269400000000 ] - [ -0.0005643800000000, -0.0001347600000000, -0.0001512000000000 ] - [ -0.0010984100000000, 0.0006304500000000, -0.0002198500000000 ] - [ 0.0003638000000000, -0.0000900600000000, -0.0001526200000000 ] - [ -0.0002403600000000, -0.0008226300000000, 0.0006751200000000 ] - [ -0.0002042000000000, -0.0000029100000000, 0.0000189000000000 ] - [ 0.0010021200000000, 0.0001501000000000, 0.0002038100000000 ] - [ 0.0004714000000000, -0.0000247300000000, -0.0000070900000000 ] - [ -0.0015946600000000, 0.0002439600000000, -0.0002683600000000 ] - [ 0.0004075500000000, 0.0003319900000000, -0.0005231500000000 ] - [ 0.0005062600000000, -0.0002485800000000, 0.0005493500000000 ] - [ -0.0003627500000000, 0.0003650900000000, 0.0001979700000000 ] - [ 0.0011417500000000, 0.0004880800000000, -0.0003834000000000 ] - [ 0.0007661400000000, -0.0000001300000000, 0.0001465900000000 ] - [ 0.0003402900000000, -0.0003706900000000, -0.0005372500000000 ] - [ 0.0002724500000000, 0.0040009000000000, -0.0028733200000000 ] - [ -0.0003159200000000, -0.0006539300000000, 0.0004648000000000 ] - [ -0.0005386300000000, 0.0000611100000000, 0.0001564700000000 ] - [ 0.0013808700000000, 0.0001060500000000, -0.0004430500000000 ] - [ 0.0005458500000000, -0.0000393200000000, -0.0000758500000000 ] - [ -0.0002757500000000, 0.0004858300000000, 0.0005653500000000 ] - [ -0.0006561300000000, -0.0000558300000000, -0.0001829500000000 ] - [ -0.0042986400000000, -0.0024770000000000, -0.0001148200000000 ] - [ -0.0000290700000000, 0.0008103100000000, 0.0007488700000000 ] - [ -0.0003661200000000, 0.0001877000000000, 0.0002595400000000 ] - [ -0.0029967800000000, -0.0003730100000000, 0.0000136500000000 ] - [ -0.0129850800000000, -0.0028160500000000, -0.0028663100000000 ] - [ -0.0032997900000000, -0.0016035300000000, 0.0011001800000000 ] - [ -0.0006139400000000, -0.0038562200000000, -0.0030235700000000 ] - [ -0.0013178500000000, 0.0000978000000000, -0.0008111700000000 ] - [ 0.0006758300000000, -0.0003650300000000, -0.0002858100000000 ] - [ 0.0020327600000000, 0.0013778100000000, -0.0033462300000000 ] - [ -0.0013648500000000, 0.0000269300000000, -0.0001656000000000 ] - [ 0.0039319700000000, 0.0012262000000000, -0.0007664200000000 ] - [ 0.0012707800000000, -0.0001575600000000, 0.0001350100000000 ] - [ 0.0026813800000000, 0.0022177600000000, 0.0016204600000000 ] - [ 0.0037098000000000, 0.0001061000000000, 0.0016173000000000 ] - [ 0.0002589300000000, -0.0000061900000000, 0.0000683000000000 ] - [ 0.0006748700000000, 0.0001487000000000, 0.0001699400000000 ] - [ 0.0013180900000000, -0.0001560200000000, 0.0003003000000000 ] - [ 0.0005308700000000, -0.0005940800000000, -0.0007388000000000 ] - [ 0.0017313000000000, 0.0003196800000000, -0.0000817700000000 ] - [ -0.0005735700000000, 0.0000857200000000, 0.0001132400000000 ] - [ -0.0003452200000000, 0.0000734700000000, -0.0003419500000000 ] - [ 0.0011178800000000, -0.0004734000000000, -0.0000020800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0279684800000000, -0.1301970100000000, 0.0557120700000000 ] - [ -0.0003357700000000, 0.0034288100000000, -0.0014772900000000 ] - [ -0.0007160900000000, -0.0016105300000000, 0.0000141500000000 ] - [ -0.0009573200000000, -0.0080315000000000, -0.0029604400000000 ] - [ -0.0015787700000000, 0.0035506100000000, -0.0001806200000000 ] - [ 0.0000744000000000, 0.0005486900000000, 0.0002901700000000 ] - [ 0.0000672500000000, 0.0002377200000000, -0.0009864000000000 ] - [ -0.0000597400000000, -0.0008359800000000, -0.0003375300000000 ] - [ 0.0001109700000000, -0.0000434300000000, -0.0000111800000000 ] - [ 0.0005958400000000, -0.0003225800000000, 0.0006421100000000 ] - [ 0.0033912000000000, -0.0016427400000000, 0.0004069200000000 ] - [ -0.0001060400000000, 0.0006832800000000, -0.0001682500000000 ] - [ -0.0014606900000000, 0.0004111900000000, -0.0005033600000000 ] - [ -0.0092778400000000, 0.0017890300000000, 0.0076267000000000 ] - [ 0.0082628700000000, 0.0047986300000000, 0.0030586500000000 ] - [ 0.0011157200000000, -0.0028891300000000, -0.0003917900000000 ] - [ -0.0005936100000000, 0.0007876600000000, -0.0006857800000000 ] - [ -0.0009561800000000, -0.0004062700000000, 0.0003067600000000 ] - [ -0.0001227600000000, 0.0011406500000000, -0.0000072900000000 ] - [ 0.0036076600000000, 0.0094559600000000, -0.0091895300000000 ] - [ 0.0097026600000000, 0.0162532000000000, -0.0113402200000000 ] - [ -0.0002915700000000, 0.0017007600000000, 0.0001353400000000 ] - [ -0.0071052800000000, -0.0010099700000000, -0.0097752000000000 ] - [ 0.0001982200000000, -0.0003000800000000, 0.0003096000000000 ] - [ 0.0003144600000000, -0.0016362500000000, -0.0006654400000000 ] - [ -0.0001429900000000, 0.0022906100000000, 0.0010581900000000 ] - [ -0.0000774600000000, -0.0007509500000000, -0.0000725900000000 ] - [ 0.0001107600000000, -0.0008738900000000, 0.0000198800000000 ] - [ -0.0004054700000000, 0.0004380500000000, 0.0009074800000000 ] - [ -0.0001942800000000, 0.0006934900000000, -0.0000328300000000 ] - [ -0.0113433300000000, 0.0094484000000000, -0.0025259900000000 ] - [ 0.0005058800000000, -0.0018381100000000, -0.0001479500000000 ] - [ 0.0003268300000000, 0.0001120800000000, 0.0000802600000000 ] - [ -0.0013029900000000, -0.0036058300000000, 0.0010363000000000 ] - [ -0.0001909700000000, 0.0011955300000000, 0.0002617800000000 ] - [ -0.0006260700000000, 0.0011346600000000, -0.0013579900000000 ] - [ -0.0010528500000000, 0.0012013600000000, 0.0078943100000000 ] - [ -0.0000333100000000, 0.0024601600000000, 0.0000209100000000 ] - [ -0.0001021500000000, -0.0004481100000000, -0.0000332200000000 ] - [ -0.0017079800000000, 0.0007895600000000, 0.0011759300000000 ] - [ -0.0000298600000000, -0.0005565400000000, -0.0002410100000000 ] - [ 0.0014864900000000, -0.0001191900000000, -0.0014090900000000 ] - [ -0.0001437400000000, -0.0006035600000000, -0.0000179100000000 ] - [ -0.0003612700000000, -0.0005146300000000, 0.0004542000000000 ] - [ -0.0013298900000000, 0.0028267300000000, -0.0009556400000000 ] - [ 0.0003540200000000, -0.0014411600000000, -0.0003074400000000 ] - [ 0.0002501000000000, -0.0005114900000000, -0.0004535200000000 ] - [ 0.0000528200000000, 0.0008349900000000, 0.0001067800000000 ] - [ -0.0000093400000000, 0.0003694400000000, -0.0000697400000000 ] - [ 0.0001650200000000, -0.0005256000000000, -0.0001840700000000 ] - [ 0.0000929300000000, 0.0011140600000000, 0.0000716500000000 ] - [ -0.0000130500000000, 0.0004688900000000, 0.0000800000000000 ] - [ -0.0001251400000000, -0.0001406100000000, -0.0000454800000000 ] - [ 0.0000228900000000, -0.0007113600000000, 0.0034806400000000 ] - [ -0.0002455000000000, -0.0000449900000000, -0.0001906600000000 ] - [ 0.0001251800000000, 0.0008256100000000, 0.0001661400000000 ] - [ 0.0010757800000000, 0.0002354400000000, -0.0004391800000000 ] - [ 0.0007807500000000, 0.0007983200000000, 0.0013343400000000 ] - [ 0.0001002400000000, 0.0005102400000000, 0.0000998400000000 ] - [ -0.0007776900000000, -0.0018603400000000, 0.0000365900000000 ] - [ -0.0003469600000000, 0.0002375100000000, -0.0003193500000000 ] - [ -0.0000772300000000, 0.0004529700000000, 0.0000449000000000 ] - [ 0.0001896400000000, 0.0003019300000000, 0.0001848000000000 ] - [ 0.0001725900000000, 0.0006299300000000, -0.0001008600000000 ] - [ -0.0007826700000000, -0.0005627300000000, -0.0012409400000000 ] - [ -0.0000166200000000, 0.0007307600000000, -0.0001443200000000 ] - [ -0.0001560000000000, -0.0006496600000000, 0.0000743600000000 ] - [ 0.0002397500000000, 0.0002793700000000, -0.0002085900000000 ] - [ 0.0001898000000000, 0.0002537800000000, -0.0001808800000000 ] - [ -0.0000484000000000, -0.0004803200000000, -0.0000530300000000 ] - [ -0.0001137100000000, 0.0004390300000000, -0.0001922800000000 ] - [ 0.0042897500000000, 0.0059337200000000, 0.0015047800000000 ] - [ 0.0001077100000000, 0.0006621600000000, -0.0000256100000000 ] - [ -0.0000811200000000, -0.0001548800000000, 0.0000537300000000 ] - [ 0.0001591600000000, 0.0007973600000000, -0.0001918600000000 ] - [ -0.0000268100000000, 0.0007408800000000, -0.0000198900000000 ] - [ -0.0009705200000000, 0.0004439900000000, 0.0001991900000000 ] - [ -0.0000736800000000, -0.0005639800000000, -0.0003065700000000 ] - [ -0.0001995800000000, 0.0002795000000000, -0.0000497500000000 ] - [ -0.0000297600000000, 0.0007038000000000, -0.0000800100000000 ] - [ 0.0000305700000000, 0.0001075400000000, -0.0003524600000000 ] - [ 0.0000589300000000, 0.0005560000000000, 0.0000012700000000 ] - [ -0.0006347200000000, -0.0006941700000000, 0.0006184400000000 ] - [ -0.0002638400000000, -0.0002817200000000, -0.0001586600000000 ] - [ -0.0000031100000000, 0.0004593200000000, 0.0001067100000000 ] - [ -0.0001245700000000, -0.0005034900000000, 0.0000314700000000 ] - [ -0.0000809500000000, 0.0021826100000000, 0.0000902800000000 ] - [ -0.0002470600000000, -0.0000543900000000, 0.0002147500000000 ] - [ 0.0009931700000000, 0.0024378900000000, 0.0003049500000000 ] - [ 0.0014961000000000, 0.0005726100000000, -0.0010748600000000 ] - [ -0.0002211100000000, 0.0014566900000000, -0.0000156500000000 ] - [ -0.0003627400000000, 0.0011839600000000, 0.0007556300000000 ] - [ -0.0007386200000000, -0.0001705800000000, -0.0009591500000000 ] - [ 0.0003310900000000, 0.0014709100000000, 0.0002412300000000 ] - [ 0.0017007000000000, 0.0015074100000000, 0.0001389300000000 ] - [ -0.0001347800000000, -0.0008124100000000, 0.0001127200000000 ] - [ 0.0003647900000000, 0.0006064300000000, -0.0002125900000000 ] - [ 0.0000157100000000, 0.0006015200000000, -0.0000308200000000 ] - [ 0.0007059000000000, 0.0047198400000000, -0.0013391300000000 ] - [ 0.0009983600000000, -0.0005763900000000, 0.0005011600000000 ] - [ -0.0004967100000000, 0.0030037600000000, 0.0005964500000000 ] - [ -0.0013585200000000, -0.0044313500000000, -0.0041092500000000 ] - [ -0.0246783500000000, 0.0572127700000000, -0.0405653000000000 ] - [ 0.0006120200000000, 0.0004704900000000, -0.0005386700000000 ] - [ -0.0042640400000000, -0.0035581000000000, 0.0024827100000000 ] - [ 0.0017211700000000, 0.0027431600000000, 0.0014530300000000 ] - [ 0.0001516100000000, 0.0005319600000000, 0.0000718500000000 ] - [ -0.0003256000000000, 0.0005944600000000, 0.0007368600000000 ] - [ -0.0008958400000000, 0.0024965400000000, 0.0006877400000000 ] - [ 0.0025134600000000, -0.0029054800000000, -0.0002864400000000 ] - [ -0.0002835000000000, -0.0002504600000000, 0.0006962100000000 ] - [ 0.0058521800000000, -0.0002081300000000, 0.0019284300000000 ] - [ 0.0003337700000000, 0.0008661700000000, 0.0000502900000000 ] - [ 0.0002690600000000, -0.0033229100000000, -0.0007428000000000 ] - [ 0.0015241200000000, 0.0155580800000000, -0.0055671900000000 ] - [ -0.0025468400000000, -0.0004356300000000, -0.0002840600000000 ] - [ -0.0000773400000000, -0.0009536600000000, -0.0001784900000000 ] - [ 0.0002417900000000, -0.0041902000000000, -0.0001934800000000 ] - [ 0.0000054800000000, -0.0008332800000000, -0.0001591300000000 ] - [ 0.0005098700000000, 0.0000595800000000, 0.0010905000000000 ] - [ -0.0000358400000000, -0.0006974600000000, 0.0002030100000000 ] - [ -0.0002539300000000, -0.0002055300000000, -0.0002218200000000 ] - [ 0.0000279100000000, -0.0005655900000000, 0.0000450400000000 ] - [ 0.0004327200000000, -0.0009908400000000, -0.0009471800000000 ] - [ -0.0006076900000000, 0.0004154500000000, 0.0005953000000000 ] - [ 0.0003467500000000, -0.0016915500000000, 0.0005003300000000 ] - [ -0.0001833100000000, -0.0020248900000000, -0.0004911800000000 ] - [ -0.0002010700000000, -0.0008401400000000, 0.0001305200000000 ] - [ -0.0001074400000000, -0.0009828700000000, -0.0000236500000000 ] - [ 0.0004518800000000, 0.0001124900000000, -0.0001957900000000 ] - [ -0.0055855900000000, -0.0016824100000000, 0.0012163400000000 ] - [ 0.0003124400000000, -0.0005642500000000, 0.0004440600000000 ] - [ -0.0000374600000000, -0.0017190700000000, 0.0002410000000000 ] - [ 0.0003692000000000, 0.0007500300000000, 0.0000581200000000 ] - [ 0.0000020600000000, -0.0006602200000000, 0.0000605200000000 ] - [ -0.0003513100000000, 0.0004924100000000, -0.0004525200000000 ] - [ -0.0000156100000000, -0.0011322400000000, 0.0008090200000000 ] - [ 0.0033926700000000, -0.0040297200000000, 0.0029159200000000 ] - [ -0.0009186600000000, -0.0002591100000000, -0.0017972600000000 ] - [ 0.0000720900000000, -0.0015409300000000, -0.0000793800000000 ] - [ 0.0001804400000000, 0.0117245900000000, -0.0002870400000000 ] - [ -0.0001743300000000, 0.0177670100000000, 0.0048826200000000 ] - [ 0.0001289700000000, -0.0076753400000000, 0.0002798400000000 ] - [ 0.0030826200000000, -0.0014872000000000, -0.0039060700000000 ] - [ -0.0007756200000000, 0.0001806500000000, 0.0042553300000000 ] - [ 0.0001590300000000, -0.0025687400000000, -0.0004040500000000 ] - [ -0.0001342100000000, 0.0016197100000000, -0.0000347500000000 ] - [ 0.0000238200000000, 0.0017283900000000, -0.0015126900000000 ] - [ -0.0000947900000000, 0.0011896200000000, 0.0000492000000000 ] - [ 0.0005051700000000, 0.0000073500000000, 0.0004261600000000 ] - [ -0.0022443700000000, -0.0001314200000000, -0.0014267900000000 ] - [ 0.0004978000000000, 0.0021999900000000, -0.0005108000000000 ] - [ -0.0000107700000000, -0.0008304500000000, 0.0001162500000000 ] - [ -0.0000411900000000, -0.0003889300000000, -0.0001179900000000 ] - [ 0.0003706400000000, 0.0003311800000000, 0.0001581100000000 ] - [ 0.0005688000000000, -0.0003833800000000, -0.0004666000000000 ] - [ -0.0009361800000000, -0.0001402600000000, 0.0002575300000000 ] - [ -0.0002045000000000, 0.0011430700000000, 0.0002500700000000 ] - [ -0.0002843300000000, -0.0021423800000000, 0.0003331700000000 ] - [ 0.0000737500000000, -0.0010813900000000, -0.0000663200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0261350700000000, 0.1296494100000000, -0.0524941400000000 ] - [ 0.0003810300000000, -0.0034227400000000, 0.0014890200000000 ] - [ 0.0006834300000000, 0.0015996500000000, -0.0000598200000000 ] - [ 0.0009407900000000, 0.0080186900000000, 0.0030030800000000 ] - [ 0.0015768800000000, -0.0035399100000000, 0.0001876200000000 ] - [ -0.0001140300000000, -0.0005690000000000, -0.0002875600000000 ] - [ -0.0000802400000000, -0.0002739200000000, 0.0009779000000000 ] - [ 0.0000485400000000, 0.0008429000000000, 0.0003830600000000 ] - [ -0.0000963200000000, 0.0000026900000000, 0.0000114600000000 ] - [ -0.0005575900000000, 0.0003296100000000, -0.0006615800000000 ] - [ -0.0034082000000000, 0.0016818200000000, -0.0004383000000000 ] - [ 0.0001028100000000, -0.0006985900000000, 0.0001215300000000 ] - [ 0.0014256100000000, -0.0003951800000000, 0.0005294800000000 ] - [ 0.0093570800000000, -0.0017407600000000, -0.0076427000000000 ] - [ -0.0081381900000000, -0.0047759200000000, -0.0030040500000000 ] - [ -0.0011089300000000, 0.0028602900000000, 0.0004468800000000 ] - [ 0.0005564000000000, -0.0007869000000000, 0.0006652100000000 ] - [ 0.0009243200000000, 0.0004484200000000, -0.0003142400000000 ] - [ 0.0001283000000000, -0.0011011600000000, 0.0000273500000000 ] - [ -0.0035843300000000, -0.0093239500000000, 0.0090864500000000 ] - [ -0.0098191600000000, -0.0164659200000000, 0.0115202000000000 ] - [ 0.0003132800000000, -0.0016972200000000, -0.0000878300000000 ] - [ 0.0071143700000000, 0.0010913600000000, 0.0097460100000000 ] - [ -0.0001709900000000, 0.0003312200000000, -0.0003102800000000 ] - [ -0.0003142300000000, 0.0016878500000000, 0.0006650800000000 ] - [ 0.0001012300000000, -0.0023123800000000, -0.0010499900000000 ] - [ 0.0000995600000000, 0.0007591700000000, 0.0001145500000000 ] - [ -0.0001092800000000, 0.0009208800000000, -0.0000375300000000 ] - [ 0.0004269900000000, -0.0004860000000000, -0.0009175500000000 ] - [ 0.0002320500000000, -0.0006725100000000, 0.0000322900000000 ] - [ 0.0112440200000000, -0.0093301500000000, 0.0025150200000000 ] - [ -0.0004945700000000, 0.0018398300000000, 0.0001008700000000 ] - [ -0.0003516700000000, -0.0001464500000000, -0.0000782800000000 ] - [ 0.0013693100000000, 0.0035927800000000, -0.0010209200000000 ] - [ 0.0001714000000000, -0.0012040800000000, -0.0003023000000000 ] - [ 0.0006598600000000, -0.0011621000000000, 0.0013546200000000 ] - [ 0.0010038300000000, -0.0012538400000000, -0.0078721500000000 ] - [ 0.0000334500000000, -0.0024994100000000, -0.0000436200000000 ] - [ 0.0000998300000000, 0.0004126000000000, 0.0000517600000000 ] - [ 0.0017447300000000, -0.0007878900000000, -0.0011437600000000 ] - [ 0.0000290900000000, 0.0005793200000000, 0.0001969200000000 ] - [ -0.0015351900000000, 0.0001253900000000, 0.0013973200000000 ] - [ 0.0001486800000000, 0.0005836600000000, -0.0000286900000000 ] - [ 0.0004070600000000, 0.0005036100000000, -0.0004798800000000 ] - [ 0.0013325200000000, -0.0028051800000000, 0.0009999600000000 ] - [ -0.0003567500000000, 0.0014117000000000, 0.0003368100000000 ] - [ -0.0002868200000000, 0.0005088500000000, 0.0004741500000000 ] - [ -0.0000920700000000, -0.0008175000000000, -0.0001129700000000 ] - [ 0.0000087000000000, -0.0004049300000000, 0.0000441800000000 ] - [ -0.0001259600000000, 0.0005457700000000, 0.0001856900000000 ] - [ -0.0001125000000000, -0.0011116100000000, -0.0001211700000000 ] - [ 0.0000141800000000, -0.0005052800000000, -0.0000555700000000 ] - [ 0.0000975800000000, 0.0001736700000000, 0.0000430300000000 ] - [ -0.0000566900000000, 0.0007047400000000, -0.0035223800000000 ] - [ 0.0002229000000000, 0.0000023400000000, 0.0001877700000000 ] - [ -0.0001405200000000, -0.0008297600000000, -0.0001209300000000 ] - [ -0.0010507900000000, -0.0002764500000000, 0.0004428200000000 ] - [ -0.0007423400000000, -0.0007992200000000, -0.0013528900000000 ] - [ -0.0000953200000000, -0.0004937700000000, -0.0001456500000000 ] - [ 0.0007728700000000, 0.0018355900000000, -0.0000718300000000 ] - [ 0.0003117500000000, -0.0002398200000000, 0.0003435700000000 ] - [ 0.0000728900000000, -0.0004383400000000, -0.0000021400000000 ] - [ -0.0001489000000000, -0.0003044000000000, -0.0001707100000000 ] - [ -0.0001706600000000, -0.0006458800000000, 0.0001442300000000 ] - [ 0.0007464000000000, 0.0005582400000000, 0.0012090200000000 ] - [ 0.0000122500000000, -0.0006894800000000, 0.0001232800000000 ] - [ 0.0001561700000000, 0.0006894800000000, -0.0000481500000000 ] - [ -0.0002647900000000, -0.0002418200000000, 0.0002097600000000 ] - [ -0.0001519000000000, -0.0002767000000000, 0.0001788100000000 ] - [ 0.0000678100000000, 0.0004822600000000, 0.0000940200000000 ] - [ 0.0001276600000000, -0.0004438100000000, 0.0001464800000000 ] - [ -0.0043040300000000, -0.0059596900000000, -0.0015091400000000 ] - [ -0.0001076000000000, -0.0006218100000000, 0.0000449800000000 ] - [ 0.0000371200000000, 0.0001394300000000, -0.0000600000000000 ] - [ -0.0001397200000000, -0.0008021900000000, 0.0002328500000000 ] - [ 0.0000271800000000, -0.0007013300000000, 0.0000030700000000 ] - [ 0.0009904800000000, -0.0004818400000000, -0.0001967900000000 ] - [ 0.0001096800000000, 0.0005771900000000, 0.0003098600000000 ] - [ 0.0002259500000000, -0.0002426900000000, 0.0000476900000000 ] - [ 0.0000440300000000, -0.0007005500000000, 0.0000374200000000 ] - [ -0.0000503800000000, -0.0001519300000000, 0.0003525600000000 ] - [ -0.0000727400000000, -0.0005516400000000, 0.0000425800000000 ] - [ 0.0006199300000000, 0.0006945400000000, -0.0006649100000000 ] - [ 0.0003036900000000, 0.0002702100000000, 0.0001585500000000 ] - [ -0.0000402500000000, -0.0004434000000000, -0.0001038400000000 ] - [ 0.0001254100000000, 0.0004695900000000, -0.0000600100000000 ] - [ 0.0000826300000000, -0.0022194700000000, -0.0000665600000000 ] - [ 0.0002898700000000, 0.0000587200000000, -0.0001994200000000 ] - [ -0.0009940600000000, -0.0024143400000000, -0.0003456400000000 ] - [ -0.0015280200000000, -0.0005711600000000, 0.0010463500000000 ] - [ 0.0002272600000000, -0.0014715100000000, -0.0000264900000000 ] - [ 0.0004078700000000, -0.0011847400000000, -0.0007748200000000 ] - [ 0.0007354400000000, 0.0001991300000000, 0.0009876600000000 ] - [ -0.0003413900000000, -0.0014892300000000, -0.0001978800000000 ] - [ -0.0017514000000000, -0.0015126500000000, -0.0001159800000000 ] - [ 0.0000918500000000, 0.0008230900000000, -0.0001140300000000 ] - [ -0.0003625400000000, -0.0006172600000000, 0.0002042300000000 ] - [ -0.0000157000000000, -0.0005997000000000, 0.0000348600000000 ] - [ -0.0007102900000000, -0.0047294800000000, 0.0013342000000000 ] - [ -0.0009960300000000, 0.0005710400000000, -0.0005030100000000 ] - [ 0.0004776500000000, -0.0030253900000000, -0.0006272400000000 ] - [ 0.0013594800000000, 0.0044363300000000, 0.0040662000000000 ] - [ 0.0233548700000000, -0.0557629900000000, 0.0381061400000000 ] - [ -0.0006140600000000, -0.0004639100000000, 0.0005364900000000 ] - [ 0.0042676000000000, 0.0035580800000000, -0.0024860400000000 ] - [ -0.0017035500000000, -0.0027312900000000, -0.0014235000000000 ] - [ -0.0001522100000000, -0.0005314100000000, -0.0000705600000000 ] - [ 0.0003241000000000, -0.0006029300000000, -0.0007293700000000 ] - [ 0.0009117400000000, -0.0025129900000000, -0.0006965900000000 ] - [ -0.0025317100000000, 0.0028988700000000, 0.0002861700000000 ] - [ 0.0002846900000000, 0.0002475700000000, -0.0006974000000000 ] - [ -0.0058402900000000, 0.0002128600000000, -0.0019280300000000 ] - [ -0.0003272400000000, -0.0008665400000000, -0.0000440800000000 ] - [ -0.0002691500000000, 0.0033274000000000, 0.0007370400000000 ] - [ -0.0015400900000000, -0.0155230200000000, 0.0056104900000000 ] - [ 0.0025680300000000, 0.0004303000000000, 0.0002806900000000 ] - [ 0.0000790100000000, 0.0009608200000000, 0.0001819800000000 ] - [ -0.0002454700000000, 0.0042108200000000, 0.0001917900000000 ] - [ -0.0000048700000000, 0.0008355500000000, 0.0001580200000000 ] - [ -0.0005090900000000, -0.0000550100000000, -0.0010861200000000 ] - [ 0.0000350000000000, 0.0006978600000000, -0.0001999500000000 ] - [ 0.0002559600000000, 0.0002060500000000, 0.0002237100000000 ] - [ -0.0000267300000000, 0.0005640600000000, -0.0000438400000000 ] - [ -0.0004418100000000, 0.0009992500000000, 0.0009535200000000 ] - [ 0.0006053900000000, -0.0004126500000000, -0.0005940700000000 ] - [ -0.0003430200000000, 0.0016950300000000, -0.0004985700000000 ] - [ 0.0001792700000000, 0.0020248900000000, 0.0004874100000000 ] - [ 0.0002010100000000, 0.0008428700000000, -0.0001307700000000 ] - [ 0.0001084400000000, 0.0009837500000000, 0.0000218800000000 ] - [ -0.0004536200000000, -0.0001096500000000, 0.0002012300000000 ] - [ 0.0055679100000000, 0.0016840200000000, -0.0012176400000000 ] - [ -0.0003132800000000, 0.0005590500000000, -0.0004393000000000 ] - [ 0.0000374000000000, 0.0017217200000000, -0.0002346800000000 ] - [ -0.0003704600000000, -0.0007506200000000, -0.0000584000000000 ] - [ -0.0000018600000000, 0.0006617900000000, -0.0000592700000000 ] - [ 0.0003540200000000, -0.0004876900000000, 0.0004560200000000 ] - [ 0.0000156100000000, 0.0011316700000000, -0.0008097300000000 ] - [ -0.0034111900000000, 0.0040155200000000, -0.0029429900000000 ] - [ 0.0009297000000000, 0.0002591700000000, 0.0018136800000000 ] - [ -0.0000765400000000, 0.0015428600000000, 0.0000788200000000 ] - [ -0.0001602700000000, -0.0117118800000000, 0.0002505500000000 ] - [ -0.0002435700000000, -0.0187466700000000, -0.0056653200000000 ] - [ -0.0001249900000000, 0.0076723600000000, -0.0002811300000000 ] - [ -0.0030829700000000, 0.0015124100000000, 0.0038865800000000 ] - [ 0.0007782900000000, -0.0001790100000000, -0.0042438700000000 ] - [ -0.0001554400000000, 0.0025728500000000, 0.0003994400000000 ] - [ 0.0001262700000000, -0.0016349200000000, 0.0000526700000000 ] - [ -0.0000247800000000, -0.0017303400000000, 0.0015306500000000 ] - [ 0.0000953100000000, -0.0011813800000000, -0.0000566700000000 ] - [ -0.0005034600000000, -0.0000051400000000, -0.0004231000000000 ] - [ 0.0022451300000000, 0.0001390900000000, 0.0014244700000000 ] - [ -0.0005029400000000, -0.0022062800000000, 0.0005100500000000 ] - [ 0.0000118600000000, 0.0008359700000000, -0.0001125500000000 ] - [ 0.0000386300000000, 0.0003903900000000, 0.0001206600000000 ] - [ -0.0003693600000000, -0.0003319100000000, -0.0001571900000000 ] - [ -0.0005752600000000, 0.0003805400000000, 0.0004701200000000 ] - [ 0.0009412300000000, 0.0001337600000000, -0.0002592000000000 ] - [ 0.0002010700000000, -0.0011453200000000, -0.0002402400000000 ] - [ 0.0002786700000000, 0.0021472400000000, -0.0003306300000000 ] - [ -0.0000719300000000, 0.0010760100000000, 0.0000655200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0221853200000000, 0.0535115200000000, -0.1704908600000000 ] - [ 0.0000702200000000, -0.0022706000000000, 0.0010652100000000 ] - [ 0.0021265700000000, 0.0008219200000000, -0.0007245400000000 ] - [ 0.0135397700000000, 0.0029605600000000, 0.0214127400000000 ] - [ -0.0006893900000000, 0.0015916900000000, -0.0029350100000000 ] - [ 0.0000915000000000, 0.0002782600000000, -0.0000520200000000 ] - [ -0.0002596300000000, -0.0010838100000000, 0.0015783600000000 ] - [ 0.0022649800000000, 0.0012247500000000, 0.0034388300000000 ] - [ -0.0003610200000000, -0.0002521100000000, 0.0014003600000000 ] - [ 0.0006938900000000, 0.0004618800000000, 0.0002164500000000 ] - [ 0.0023410500000000, 0.0002281400000000, -0.0028830400000000 ] - [ 0.0000744900000000, -0.0003070900000000, 0.0006729500000000 ] - [ 0.0005129400000000, -0.0011252800000000, -0.0026106200000000 ] - [ -0.0096965800000000, 0.0091636900000000, 0.0018064400000000 ] - [ 0.0030373600000000, 0.0031424800000000, -0.0031828500000000 ] - [ -0.0021736000000000, -0.0002240000000000, -0.0016424200000000 ] - [ 0.0006437400000000, -0.0006869400000000, 0.0001998500000000 ] - [ 0.0015570000000000, -0.0002971000000000, -0.0015795500000000 ] - [ 0.0001038400000000, 0.0000009800000000, 0.0005239900000000 ] - [ -0.0034696300000000, -0.0112453100000000, 0.0047936800000000 ] - [ -0.0071088800000000, -0.0161206100000000, 0.0004629600000000 ] - [ 0.0003927200000000, -0.0005891700000000, -0.0008053900000000 ] - [ 0.0162096200000000, -0.0094942000000000, 0.0164699600000000 ] - [ 0.0004334300000000, 0.0001887700000000, 0.0005079700000000 ] - [ -0.0010096200000000, -0.0006479300000000, 0.0027353100000000 ] - [ -0.0005185200000000, 0.0018351900000000, -0.0021231100000000 ] - [ -0.0010575100000000, -0.0007878200000000, -0.0005629600000000 ] - [ 0.0000301900000000, -0.0000125800000000, 0.0024845200000000 ] - [ -0.0011803800000000, 0.0009695500000000, 0.0014442400000000 ] - [ 0.0001557000000000, -0.0002595200000000, -0.0004624800000000 ] - [ 0.0034943000000000, -0.0035949200000000, -0.0034852500000000 ] - [ -0.0018282300000000, 0.0000046200000000, 0.0022868600000000 ] - [ 0.0001017000000000, 0.0000296400000000, -0.0008037500000000 ] - [ -0.0116288500000000, 0.0014349000000000, 0.0012192800000000 ] - [ -0.0004243400000000, 0.0004185300000000, -0.0002820400000000 ] - [ 0.0006485300000000, -0.0009133300000000, 0.0009214600000000 ] - [ -0.0013563400000000, 0.0116795300000000, 0.0115151600000000 ] - [ 0.0000627200000000, 0.0000109300000000, -0.0016785100000000 ] - [ -0.0001475600000000, 0.0000397200000000, 0.0005867500000000 ] - [ 0.0001428400000000, 0.0001961200000000, -0.0014996500000000 ] - [ 0.0001363700000000, -0.0000844000000000, 0.0014611700000000 ] - [ -0.0010841900000000, -0.0006129000000000, 0.0007948400000000 ] - [ -0.0003606700000000, -0.0001766700000000, 0.0014539500000000 ] - [ -0.0007587500000000, 0.0008450500000000, 0.0006928700000000 ] - [ 0.0006531300000000, -0.0006394700000000, -0.0001743000000000 ] - [ 0.0008531800000000, 0.0009186200000000, 0.0024361300000000 ] - [ -0.0002107300000000, 0.0001021400000000, 0.0014783400000000 ] - [ 0.0000442800000000, 0.0007046500000000, 0.0010798500000000 ] - [ 0.0000528100000000, -0.0000652200000000, 0.0004692700000000 ] - [ -0.0001307700000000, -0.0000150000000000, 0.0001492400000000 ] - [ 0.0002730500000000, 0.0003118900000000, 0.0005541400000000 ] - [ 0.0001524800000000, -0.0000783300000000, 0.0002134600000000 ] - [ 0.0000195600000000, 0.0001172700000000, 0.0006689600000000 ] - [ -0.0007154500000000, 0.0021175600000000, 0.0024081000000000 ] - [ 0.0003641900000000, -0.0001167700000000, -0.0003490100000000 ] - [ 0.0000265100000000, 0.0002624100000000, -0.0005224300000000 ] - [ 0.0002585000000000, 0.0000576300000000, -0.0009802400000000 ] - [ 0.0012501600000000, 0.0010122000000000, 0.0003848200000000 ] - [ 0.0000909000000000, 0.0001675500000000, 0.0006228100000000 ] - [ 0.0003405700000000, 0.0000224600000000, -0.0018568300000000 ] - [ 0.0003089300000000, -0.0001522700000000, 0.0011658000000000 ] - [ -0.0001619700000000, 0.0002829500000000, 0.0004580700000000 ] - [ 0.0001955600000000, 0.0001376000000000, 0.0008665800000000 ] - [ -0.0001843000000000, -0.0001768400000000, 0.0005114500000000 ] - [ 0.0013242600000000, -0.0011639700000000, 0.0003982100000000 ] - [ -0.0000451200000000, 0.0001493400000000, 0.0010623400000000 ] - [ 0.0008584500000000, 0.0000757500000000, -0.0006066700000000 ] - [ -0.0001658400000000, -0.0002050900000000, 0.0003467100000000 ] - [ -0.0001157900000000, -0.0002216900000000, 0.0005061600000000 ] - [ 0.0006993900000000, -0.0002309600000000, 0.0008421900000000 ] - [ 0.0002196100000000, -0.0000789600000000, 0.0002603800000000 ] - [ 0.0034455500000000, 0.0043097100000000, 0.0007332200000000 ] - [ -0.0001802900000000, -0.0000193200000000, -0.0001557300000000 ] - [ 0.0000191900000000, 0.0000213700000000, 0.0006031000000000 ] - [ -0.0002687900000000, -0.0003643700000000, 0.0006976700000000 ] - [ 0.0000482400000000, 0.0000231300000000, -0.0005626400000000 ] - [ -0.0011685900000000, 0.0004048000000000, -0.0003456500000000 ] - [ -0.0000687200000000, -0.0010547800000000, 0.0029855800000000 ] - [ 0.0001589800000000, -0.0002427100000000, 0.0006463400000000 ] - [ -0.0000124500000000, -0.0001672900000000, -0.0001558500000000 ] - [ 0.0001057700000000, 0.0003217600000000, 0.0017586000000000 ] - [ -0.0001947100000000, 0.0000631000000000, 0.0004688500000000 ] - [ -0.0009157600000000, 0.0000882800000000, 0.0011336800000000 ] - [ 0.0001852500000000, -0.0004182800000000, -0.0000111200000000 ] - [ 0.0000488000000000, 0.0001944600000000, 0.0001353600000000 ] - [ 0.0001176500000000, 0.0000429100000000, 0.0009231600000000 ] - [ -0.0002194900000000, -0.0000991000000000, 0.0000323900000000 ] - [ -0.0004459700000000, -0.0000407400000000, 0.0014634200000000 ] - [ -0.0008085300000000, -0.0009284800000000, -0.0014416200000000 ] - [ -0.0014060200000000, -0.0004731100000000, 0.0007861600000000 ] - [ -0.0002190200000000, -0.0001784300000000, -0.0006084600000000 ] - [ -0.0004486300000000, 0.0009263000000000, 0.0006974300000000 ] - [ 0.0015295600000000, -0.0006373300000000, 0.0028309400000000 ] - [ 0.0004837800000000, 0.0000776900000000, -0.0005628000000000 ] - [ -0.0011852600000000, -0.0007114200000000, -0.0015037800000000 ] - [ 0.0002906300000000, 0.0003857100000000, -0.0006515000000000 ] - [ 0.0000961000000000, 0.0004442900000000, 0.0013743400000000 ] - [ -0.0001253200000000, -0.0001136100000000, -0.0008373600000000 ] - [ 0.0037558000000000, 0.0007225300000000, -0.0026244000000000 ] - [ -0.0007241200000000, 0.0006016300000000, 0.0005397800000000 ] - [ 0.0019083800000000, 0.0018705600000000, 0.0055231400000000 ] - [ -0.0037750600000000, -0.0060853100000000, 0.0020323000000000 ] - [ 0.0232070700000000, -0.0426876200000000, 0.0583117300000000 ] - [ 0.0002999700000000, -0.0006773400000000, 0.0006139200000000 ] - [ 0.0035041400000000, 0.0026990200000000, -0.0011986700000000 ] - [ -0.0050906000000000, -0.0033585500000000, -0.0046473500000000 ] - [ -0.0008932600000000, 0.0006920400000000, -0.0023720100000000 ] - [ 0.0002655000000000, 0.0006809500000000, -0.0028994300000000 ] - [ 0.0031276300000000, -0.0013078200000000, -0.0090278800000000 ] - [ 0.0015009600000000, -0.0030208700000000, 0.0026472500000000 ] - [ 0.0002145600000000, 0.0003003500000000, -0.0013303700000000 ] - [ -0.0022601400000000, 0.0004871600000000, 0.0009170800000000 ] - [ -0.0006334700000000, 0.0000931200000000, 0.0003514700000000 ] - [ 0.0001056700000000, 0.0001531100000000, 0.0009894400000000 ] - [ -0.0089956600000000, -0.0011227900000000, 0.0321306800000000 ] - [ -0.0015197300000000, -0.0005104800000000, 0.0018080800000000 ] - [ -0.0000958200000000, -0.0007582000000000, -0.0012608000000000 ] - [ 0.0005743200000000, -0.0012862400000000, 0.0014127300000000 ] - [ 0.0002817700000000, -0.0000410100000000, -0.0001953500000000 ] - [ -0.0009339700000000, 0.0011537200000000, -0.0015160500000000 ] - [ 0.0001586300000000, 0.0000938700000000, -0.0010291800000000 ] - [ -0.0004497600000000, -0.0002870300000000, -0.0005996200000000 ] - [ -0.0001329500000000, 0.0001979500000000, -0.0004187700000000 ] - [ 0.0010374800000000, -0.0010475000000000, -0.0016978200000000 ] - [ 0.0004652200000000, -0.0001461200000000, -0.0008570200000000 ] - [ -0.0005306300000000, -0.0000087900000000, -0.0001269800000000 ] - [ 0.0000664400000000, 0.0001825400000000, 0.0013801200000000 ] - [ -0.0000106400000000, 0.0000069300000000, 0.0004977700000000 ] - [ -0.0000821700000000, 0.0000189900000000, 0.0003441700000000 ] - [ 0.0005562600000000, -0.0002067900000000, -0.0014203200000000 ] - [ 0.0041665500000000, 0.0012763700000000, 0.0038826100000000 ] - [ -0.0003164000000000, 0.0010070400000000, -0.0017175700000000 ] - [ 0.0000180800000000, 0.0003182900000000, -0.0010047200000000 ] - [ 0.0000296900000000, 0.0000333500000000, -0.0007104800000000 ] - [ 0.0000132900000000, 0.0000470100000000, -0.0003427900000000 ] - [ -0.0007074100000000, -0.0008302600000000, -0.0017034900000000 ] - [ 0.0002572800000000, 0.0004696100000000, -0.0017525800000000 ] - [ -0.0019190500000000, 0.0060208100000000, 0.0012872300000000 ] - [ -0.0008642500000000, -0.0014087800000000, -0.0021665100000000 ] - [ -0.0003125700000000, -0.0001681900000000, -0.0002868800000000 ] - [ -0.0015366200000000, -0.0004317400000000, 0.0143561700000000 ] - [ 0.0000052700000000, 0.0001777300000000, 0.0180285700000000 ] - [ -0.0010657100000000, 0.0038520300000000, 0.0026615100000000 ] - [ 0.0035299900000000, -0.0045840700000000, 0.0032938200000000 ] - [ 0.0011279200000000, 0.0012964700000000, -0.0045404900000000 ] - [ -0.0001613300000000, 0.0003080000000000, 0.0013421300000000 ] - [ 0.0022432400000000, 0.0008836500000000, -0.0029768000000000 ] - [ 0.0007646900000000, 0.0000421200000000, -0.0063561400000000 ] - [ 0.0003759600000000, -0.0000779000000000, 0.0013273400000000 ] - [ -0.0005616800000000, 0.0004140300000000, -0.0007285400000000 ] - [ -0.0011438700000000, -0.0010226600000000, 0.0003631100000000 ] - [ -0.0066293700000000, -0.0005095000000000, 0.0003550100000000 ] - [ -0.0001053900000000, -0.0000395400000000, -0.0010587600000000 ] - [ -0.0000851100000000, -0.0001791500000000, -0.0006940700000000 ] - [ -0.0007480400000000, 0.0001962900000000, -0.0010254300000000 ] - [ 0.0004682400000000, -0.0002661800000000, -0.0010338500000000 ] - [ 0.0004250100000000, 0.0006045300000000, 0.0005526500000000 ] - [ 0.0004589800000000, -0.0003196300000000, -0.0035593900000000 ] - [ 0.0006276700000000, 0.0002932400000000, 0.0000081300000000 ] - [ 0.0000591400000000, -0.0002071200000000, 0.0007531700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0251753200000000, -0.0547351900000000, 0.1690704500000000 ] - [ -0.0000365400000000, 0.0023066900000000, -0.0010583400000000 ] - [ -0.0021622400000000, -0.0008275200000000, 0.0006812000000000 ] - [ -0.0137836300000000, -0.0030148400000000, -0.0216576000000000 ] - [ 0.0006566800000000, -0.0015650500000000, 0.0029329600000000 ] - [ -0.0001149600000000, -0.0003245100000000, 0.0000456600000000 ] - [ 0.0002258800000000, 0.0010477700000000, -0.0015803000000000 ] - [ -0.0023137200000000, -0.0012345000000000, -0.0034223500000000 ] - [ 0.0003990400000000, 0.0002213500000000, -0.0013999400000000 ] - [ -0.0006623300000000, -0.0004615000000000, -0.0002443500000000 ] - [ -0.0023426100000000, -0.0001834800000000, 0.0028711300000000 ] - [ -0.0000749300000000, 0.0002717800000000, -0.0007050100000000 ] - [ -0.0005336800000000, 0.0011331300000000, 0.0026478700000000 ] - [ 0.0097429800000000, -0.0091907600000000, -0.0017244700000000 ] - [ -0.0030314700000000, -0.0031735000000000, 0.0031813700000000 ] - [ 0.0021746500000000, 0.0001850100000000, 0.0016827900000000 ] - [ -0.0006644600000000, 0.0006860100000000, -0.0002452700000000 ] - [ -0.0015764200000000, 0.0003252500000000, 0.0015516700000000 ] - [ -0.0000995800000000, 0.0000307500000000, -0.0004861300000000 ] - [ 0.0034488800000000, 0.0113416800000000, -0.0047907400000000 ] - [ 0.0071028600000000, 0.0159767900000000, -0.0005090600000000 ] - [ -0.0003475300000000, 0.0005864700000000, 0.0008289900000000 ] - [ -0.0159007800000000, 0.0093091600000000, -0.0162557300000000 ] - [ -0.0003816600000000, -0.0001732800000000, -0.0005051900000000 ] - [ 0.0010101700000000, 0.0006861400000000, -0.0027389900000000 ] - [ 0.0004890200000000, -0.0018718800000000, 0.0021093500000000 ] - [ 0.0010924000000000, 0.0007927800000000, 0.0005848700000000 ] - [ -0.0000241800000000, 0.0000455000000000, -0.0025159200000000 ] - [ 0.0012063800000000, -0.0009940200000000, -0.0014393800000000 ] - [ -0.0001347500000000, 0.0003053800000000, 0.0004664600000000 ] - [ -0.0034248700000000, 0.0035986900000000, 0.0034819700000000 ] - [ 0.0018788100000000, -0.0000038200000000, -0.0023156100000000 ] - [ -0.0001445300000000, -0.0000510100000000, 0.0007999900000000 ] - [ 0.0115224500000000, -0.0014170100000000, -0.0012240100000000 ] - [ 0.0003759600000000, -0.0004159500000000, 0.0002596500000000 ] - [ -0.0006181900000000, 0.0008764700000000, -0.0009168000000000 ] - [ 0.0013129300000000, -0.0114649400000000, -0.0113701400000000 ] - [ -0.0000642600000000, -0.0000402400000000, 0.0016371300000000 ] - [ 0.0001361100000000, -0.0000541300000000, -0.0005438100000000 ] - [ -0.0001170400000000, -0.0002005000000000, 0.0015333500000000 ] - [ -0.0001390200000000, 0.0001249600000000, -0.0014937700000000 ] - [ 0.0010485000000000, 0.0006199400000000, -0.0008304700000000 ] - [ 0.0003507200000000, 0.0001376000000000, -0.0014791000000000 ] - [ 0.0007781500000000, -0.0008407200000000, -0.0007372600000000 ] - [ -0.0006618900000000, 0.0006782100000000, 0.0001941500000000 ] - [ -0.0008408000000000, -0.0009622700000000, -0.0024134200000000 ] - [ 0.0001999600000000, -0.0000923000000000, -0.0014220200000000 ] - [ -0.0000704900000000, -0.0006643200000000, -0.0010786000000000 ] - [ -0.0000589900000000, 0.0000465100000000, -0.0005191900000000 ] - [ 0.0001463300000000, 0.0000655300000000, -0.0001536600000000 ] - [ -0.0003236900000000, -0.0003214000000000, -0.0005702300000000 ] - [ -0.0001485800000000, 0.0000542500000000, -0.0001696600000000 ] - [ -0.0000662200000000, -0.0001011600000000, -0.0006782300000000 ] - [ 0.0006908600000000, -0.0021714000000000, -0.0024019400000000 ] - [ -0.0004035000000000, 0.0000915100000000, 0.0003558700000000 ] - [ -0.0000645700000000, -0.0002626500000000, 0.0005466700000000 ] - [ -0.0002240300000000, -0.0000849900000000, 0.0009782900000000 ] - [ -0.0012131900000000, -0.0010098700000000, -0.0004313500000000 ] - [ -0.0000874600000000, -0.0001301700000000, -0.0006543000000000 ] - [ -0.0003359100000000, -0.0000583500000000, 0.0018367400000000 ] - [ -0.0003411600000000, 0.0001530700000000, -0.0011302000000000 ] - [ 0.0001629200000000, -0.0002431600000000, -0.0004334500000000 ] - [ -0.0001627600000000, -0.0001451100000000, -0.0008315000000000 ] - [ 0.0001834500000000, 0.0001306800000000, -0.0004870200000000 ] - [ -0.0013579400000000, 0.0011714000000000, -0.0004256300000000 ] - [ 0.0000458900000000, -0.0001222500000000, -0.0011007700000000 ] - [ -0.0008658200000000, -0.0000491100000000, 0.0006545600000000 ] - [ 0.0001137200000000, 0.0002218600000000, -0.0003418700000000 ] - [ 0.0001319500000000, 0.0001678400000000, -0.0004982300000000 ] - [ -0.0006655400000000, 0.0002321100000000, -0.0008160800000000 ] - [ -0.0001696500000000, 0.0000849100000000, -0.0002760400000000 ] - [ -0.0034208800000000, -0.0042944200000000, -0.0007480900000000 ] - [ 0.0001780800000000, 0.0000469000000000, 0.0001967300000000 ] - [ -0.0000507400000000, -0.0000565400000000, -0.0006031400000000 ] - [ 0.0003061900000000, 0.0003629800000000, -0.0006659000000000 ] - [ -0.0000531100000000, -0.0000009100000000, 0.0005224900000000 ] - [ 0.0012131600000000, -0.0004269200000000, 0.0003502900000000 ] - [ 0.0001019900000000, 0.0010987300000000, -0.0029931300000000 ] - [ -0.0001140800000000, 0.0002646900000000, -0.0006486500000000 ] - [ 0.0000546700000000, 0.0001631100000000, 0.0001329800000000 ] - [ -0.0001409200000000, -0.0003502900000000, -0.0017536600000000 ] - [ 0.0001583900000000, -0.0000607400000000, -0.0004370400000000 ] - [ 0.0008785700000000, -0.0000905100000000, -0.0011578100000000 ] - [ -0.0001671500000000, 0.0003770600000000, -0.0000003500000000 ] - [ -0.0000798500000000, -0.0001570700000000, -0.0001321800000000 ] - [ -0.0001081800000000, -0.0000570400000000, -0.0009729800000000 ] - [ 0.0002218700000000, 0.0000685300000000, 0.0000077400000000 ] - [ 0.0004756700000000, 0.0000398600000000, -0.0014240600000000 ] - [ 0.0008148000000000, 0.0009625500000000, 0.0014188300000000 ] - [ 0.0013921300000000, 0.0004617600000000, -0.0008313500000000 ] - [ 0.0002157800000000, 0.0001394900000000, 0.0005831300000000 ] - [ 0.0004778900000000, -0.0009260500000000, -0.0007343300000000 ] - [ -0.0015266600000000, 0.0006795400000000, -0.0027988800000000 ] - [ -0.0004767800000000, -0.0001265300000000, 0.0005824500000000 ] - [ 0.0011452100000000, 0.0007063300000000, 0.0015332000000000 ] - [ -0.0003149500000000, -0.0003479600000000, 0.0006564600000000 ] - [ -0.0000928700000000, -0.0004521800000000, -0.0013811400000000 ] - [ 0.0001249700000000, 0.0001120000000000, 0.0008386400000000 ] - [ -0.0037742700000000, -0.0007060700000000, 0.0026157400000000 ] - [ 0.0007221700000000, -0.0006009900000000, -0.0005341200000000 ] - [ -0.0019197100000000, -0.0018708000000000, -0.0055265600000000 ] - [ 0.0037484400000000, 0.0060728600000000, -0.0019994800000000 ] - [ -0.0246469600000000, 0.0451267500000000, -0.0599085700000000 ] - [ -0.0002967100000000, 0.0006752200000000, -0.0006109800000000 ] - [ -0.0035112100000000, -0.0027081700000000, 0.0011948700000000 ] - [ 0.0050759800000000, 0.0033401700000000, 0.0046478500000000 ] - [ 0.0008978700000000, -0.0006936400000000, 0.0023757900000000 ] - [ -0.0002586100000000, -0.0006820800000000, 0.0029019600000000 ] - [ -0.0031383500000000, 0.0013167400000000, 0.0090491500000000 ] - [ -0.0014976800000000, 0.0030101000000000, -0.0026491500000000 ] - [ -0.0002125300000000, -0.0002986500000000, 0.0013338700000000 ] - [ 0.0022411800000000, -0.0004893900000000, -0.0009281800000000 ] - [ 0.0006386400000000, -0.0000920300000000, -0.0003439800000000 ] - [ -0.0001041900000000, -0.0001528600000000, -0.0009885000000000 ] - [ 0.0076768000000000, 0.0004831700000000, -0.0290544200000000 ] - [ 0.0015237700000000, 0.0005092100000000, -0.0018117800000000 ] - [ 0.0000948800000000, 0.0007531500000000, 0.0012601800000000 ] - [ -0.0005768800000000, 0.0012924900000000, -0.0014143200000000 ] - [ -0.0002817200000000, 0.0000409200000000, 0.0001965300000000 ] - [ 0.0009371200000000, -0.0011602600000000, 0.0015160900000000 ] - [ -0.0001587600000000, -0.0000938500000000, 0.0010294800000000 ] - [ 0.0004505400000000, 0.0002879300000000, 0.0006009600000000 ] - [ 0.0001315300000000, -0.0001980900000000, 0.0004178600000000 ] - [ -0.0010420400000000, 0.0010471300000000, 0.0016962500000000 ] - [ -0.0004673900000000, 0.0001441500000000, 0.0008542900000000 ] - [ 0.0005306300000000, 0.0000118900000000, 0.0001243700000000 ] - [ -0.0000659000000000, -0.0001800500000000, -0.0013797900000000 ] - [ 0.0000118700000000, -0.0000062900000000, -0.0004986500000000 ] - [ 0.0000814000000000, -0.0000182400000000, -0.0003415600000000 ] - [ -0.0005518700000000, 0.0002084600000000, 0.0014214100000000 ] - [ -0.0041576800000000, -0.0012640000000000, -0.0038954800000000 ] - [ 0.0003142600000000, -0.0010030000000000, 0.0017146600000000 ] - [ -0.0000173700000000, -0.0003183600000000, 0.0010050100000000 ] - [ -0.0000268000000000, -0.0000348600000000, 0.0007084600000000 ] - [ -0.0000161800000000, -0.0000446200000000, 0.0003460500000000 ] - [ 0.0007016200000000, 0.0008288400000000, 0.0017036200000000 ] - [ -0.0002572400000000, -0.0004664400000000, 0.0017568000000000 ] - [ 0.0019232300000000, -0.0060148100000000, -0.0012797000000000 ] - [ 0.0008661100000000, 0.0014108000000000, 0.0021685100000000 ] - [ 0.0003113900000000, 0.0001669000000000, 0.0002849800000000 ] - [ 0.0015313000000000, 0.0004330400000000, -0.0143192800000000 ] - [ -0.0001681400000000, -0.0006058600000000, -0.0182095500000000 ] - [ 0.0010699900000000, -0.0038403300000000, -0.0026670500000000 ] - [ -0.0035183000000000, 0.0045796700000000, -0.0032699300000000 ] - [ -0.0011249300000000, -0.0013003000000000, 0.0045334400000000 ] - [ 0.0001603500000000, -0.0003062200000000, -0.0013412000000000 ] - [ -0.0022477300000000, -0.0008773700000000, 0.0029840400000000 ] - [ -0.0007624800000000, -0.0000331600000000, 0.0063428400000000 ] - [ -0.0003717200000000, 0.0000830000000000, -0.0013314700000000 ] - [ 0.0005671400000000, -0.0004123900000000, 0.0007269400000000 ] - [ 0.0011513100000000, 0.0010300500000000, -0.0003560500000000 ] - [ 0.0066613100000000, 0.0005138700000000, -0.0003635800000000 ] - [ 0.0001064900000000, 0.0000369100000000, 0.0010639300000000 ] - [ 0.0000833800000000, 0.0001790000000000, 0.0006984100000000 ] - [ 0.0007432200000000, -0.0001934400000000, 0.0010252900000000 ] - [ -0.0004661600000000, 0.0002665700000000, 0.0010340000000000 ] - [ -0.0004264800000000, -0.0006048600000000, -0.0005523200000000 ] - [ -0.0004593800000000, 0.0003234100000000, 0.0035517200000000 ] - [ -0.0006302600000000, -0.0002948000000000, -0.0000090800000000 ] - [ -0.0000589000000000, 0.0002071600000000, -0.0007509000000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021421700000000, 0.0003420100000000, 0.0000829300000000 ] - [ -0.0016701500000000, -0.0000021700000000, -0.0002470300000000 ] - [ -0.0012184500000000, 0.0012261300000000, 0.0024765000000000 ] - [ -0.0021434700000000, -0.0003863000000000, 0.0001054400000000 ] - [ -0.0029108800000000, -0.0007127900000000, -0.0001094100000000 ] - [ 0.0005141500000000, 0.0006840900000000, 0.0003617900000000 ] - [ -0.0008440700000000, -0.0000534300000000, 0.0002646700000000 ] - [ -0.0017076900000000, -0.0002711600000000, 0.0009712800000000 ] - [ -0.0008333700000000, 0.0000113500000000, 0.0002708400000000 ] - [ -0.0044344400000000, 0.0023198500000000, 0.0060895400000000 ] - [ -0.0062904800000000, -0.0019055400000000, -0.0005063500000000 ] - [ -0.0003662200000000, -0.0002894300000000, -0.0000239800000000 ] - [ -0.0044382100000000, -0.0022952800000000, 0.0060637800000000 ] - [ -0.0062480200000000, 0.0019190400000000, -0.0004627400000000 ] - [ -0.0005577900000000, 0.0011304700000000, 0.0006107300000000 ] - [ -0.0006619200000000, 0.0037449600000000, -0.0006913700000000 ] - [ 0.0000362700000000, -0.0008221900000000, 0.0011442100000000 ] - [ 0.0300033300000000, -0.0237785700000000, -0.0237294400000000 ] - [ -0.0004722700000000, -0.0000076300000000, 0.0001383400000000 ] - [ -0.0012714800000000, 0.0001953000000000, -0.0001523800000000 ] - [ -0.0020038800000000, -0.0001848100000000, -0.0003695200000000 ] - [ -0.0008501400000000, -0.0005223800000000, 0.0006145700000000 ] - [ -0.0016884500000000, 0.0002683500000000, 0.0009294600000000 ] - [ 0.0005089800000000, 0.0001466000000000, 0.0003864500000000 ] - [ -0.0009209700000000, 0.0000372900000000, -0.0001216500000000 ] - [ -0.0007162300000000, 0.0000842500000000, -0.0000038400000000 ] - [ 0.0020354900000000, -0.0035340600000000, -0.0040846100000000 ] - [ -0.0009180900000000, 0.0000053700000000, -0.0001290800000000 ] - [ -0.0004070700000000, -0.0000649000000000, 0.0000041600000000 ] - [ 0.0047386000000000, 0.0007226700000000, -0.0009903500000000 ] - [ -0.0012523400000000, -0.0001633500000000, -0.0001524800000000 ] - [ -0.0015090400000000, 0.0006761600000000, -0.0011050800000000 ] - [ 0.0599063000000000, -0.0405280900000000, 0.0249824300000000 ] - [ -0.0015286600000000, -0.0006840600000000, -0.0010778200000000 ] - [ -0.0006090100000000, 0.0002038800000000, -0.0002399900000000 ] - [ -0.0006797900000000, -0.0001021500000000, -0.0000041100000000 ] - [ -0.0008537800000000, 0.0000479000000000, 0.0000888400000000 ] - [ -0.0011408100000000, 0.0001883100000000, -0.0000028600000000 ] - [ 0.0011263000000000, -0.0003419700000000, -0.0002521600000000 ] - [ 0.0004880500000000, 0.0000446600000000, -0.0006681400000000 ] - [ 0.0003694400000000, 0.0000755900000000, 0.0001649300000000 ] - [ -0.0010138700000000, -0.0002404500000000, -0.0010520700000000 ] - [ -0.0005087000000000, -0.0005456300000000, 0.0003286000000000 ] - [ 0.0004341400000000, -0.0003375700000000, 0.0001324800000000 ] - [ -0.0007312400000000, 0.0009000800000000, -0.0001318600000000 ] - [ -0.0005114300000000, 0.0005198700000000, 0.0003637600000000 ] - [ 0.0003946900000000, 0.0003343500000000, 0.0001536600000000 ] - [ -0.0017136400000000, 0.0000229800000000, -0.0002469500000000 ] - [ 0.0005673600000000, -0.0000988800000000, -0.0001015200000000 ] - [ 0.0027492400000000, -0.0033338100000000, 0.0008772100000000 ] - [ -0.0008614900000000, 0.0005275900000000, 0.0005742300000000 ] - [ 0.0005629700000000, 0.0000579500000000, -0.0000875700000000 ] - [ 0.0004855100000000, -0.0001142100000000, 0.0003838000000000 ] - [ -0.0020423400000000, 0.0001732000000000, -0.0003621300000000 ] - [ 0.0014105700000000, -0.0002073800000000, -0.0002211400000000 ] - [ 0.0006018800000000, -0.0000021300000000, 0.0005578900000000 ] - [ 0.0014201900000000, 0.0001789600000000, -0.0002221100000000 ] - [ -0.0001888000000000, 0.0001493500000000, 0.0002775300000000 ] - [ 0.0002049500000000, -0.0001497300000000, -0.0000540400000000 ] - [ -0.0006485900000000, -0.0037862600000000, -0.0007196700000000 ] - [ -0.0002209600000000, -0.0001479200000000, 0.0002991000000000 ] - [ 0.0002067900000000, 0.0001703100000000, -0.0000184100000000 ] - [ 0.0000736500000000, 0.0008306800000000, 0.0011739300000000 ] - [ -0.0003667900000000, 0.0002744000000000, 0.0000133200000000 ] - [ -0.0005901600000000, -0.0011366600000000, 0.0005952000000000 ] - [ -0.0004731500000000, 0.0000472400000000, 0.0001251800000000 ] - [ 0.0297825100000000, 0.0242383200000000, -0.0241046700000000 ] - [ 0.0013730000000000, 0.0002290500000000, -0.0013639100000000 ] - [ 0.0005495900000000, -0.0007007300000000, 0.0003600200000000 ] - [ -0.0011734100000000, -0.0012246600000000, 0.0024915600000000 ] - [ 0.0006205200000000, 0.0000002700000000, 0.0005160200000000 ] - [ -0.0028922900000000, 0.0007544000000000, -0.0001049300000000 ] - [ 0.0011052100000000, 0.0002576100000000, 0.0005831900000000 ] - [ 0.0030036100000000, 0.0018552700000000, 0.0014373500000000 ] - [ -0.0005940000000000, -0.0002035500000000, -0.0002044500000000 ] - [ 0.0011054200000000, -0.0002303500000000, 0.0005663400000000 ] - [ 0.0583118900000000, 0.0381430600000000, 0.0236363200000000 ] - [ -0.0008170300000000, -0.0000331200000000, 0.0000924400000000 ] - [ 0.0013826000000000, -0.0001877600000000, -0.0013675500000000 ] - [ 0.0005487900000000, 0.0012289300000000, -0.0005175000000000 ] - [ -0.0004256900000000, 0.0000246000000000, 0.0000071100000000 ] - [ 0.0005270000000000, -0.0012321700000000, -0.0004843600000000 ] - [ 0.0020027400000000, 0.0035275400000000, -0.0040975600000000 ] - [ 0.0030311900000000, -0.0018803700000000, 0.0014480600000000 ] - [ 0.0047153900000000, -0.0007014800000000, -0.0010010300000000 ] - [ 0.0011233700000000, 0.0003079100000000, -0.0002703400000000 ] - [ -0.0011489100000000, -0.0002139000000000, 0.0000226300000000 ] - [ -0.0009811000000000, 0.0002452500000000, -0.0010360800000000 ] - [ -0.0007377000000000, -0.0008875200000000, -0.0001716200000000 ] - [ 0.0004471700000000, -0.0000468900000000, -0.0006867700000000 ] - [ -0.0009190900000000, -0.0050958200000000, 0.0017017900000000 ] - [ -0.0035610100000000, -0.0017595900000000, -0.0027243200000000 ] - [ 0.0003630700000000, -0.0000571400000000, 0.0001999700000000 ] - [ -0.0009071200000000, 0.0050733200000000, 0.0017237700000000 ] - [ -0.0035616500000000, 0.0017609500000000, -0.0026900000000000 ] - [ 0.0027252200000000, 0.0033636000000000, 0.0008890000000000 ] - [ -0.1812519000000000, 0.0019802900000000, -0.0000179700000000 ] - [ -0.0008337900000000, 0.0000003300000000, -0.0004412500000000 ] - [ 0.0043326800000000, -0.0048201900000000, 0.0045582900000000 ] - [ -0.0035537900000000, 0.0037910900000000, -0.0048369200000000 ] - [ 0.0043541500000000, 0.0048703300000000, 0.0046013600000000 ] - [ 0.0010059400000000, -0.0003191700000000, -0.0004303600000000 ] - [ 0.0017976900000000, 0.0000046400000000, 0.0003003300000000 ] - [ -0.0016114300000000, -0.0003848300000000, -0.0001186000000000 ] - [ 0.0026734900000000, 0.0003783100000000, 0.0015127000000000 ] - [ 0.0006106700000000, 0.0001207900000000, -0.0013279200000000 ] - [ 0.0006004400000000, -0.0001143100000000, -0.0013282600000000 ] - [ 0.0011479500000000, -0.0000002800000000, -0.0000683500000000 ] - [ 0.0023538600000000, 0.0000478700000000, 0.0000237200000000 ] - [ 0.0179095900000000, 0.0087420100000000, -0.0017895300000000 ] - [ 0.0002403500000000, -0.0002534100000000, 0.0002129200000000 ] - [ 0.0004252100000000, 0.0019906100000000, 0.0000525900000000 ] - [ -0.0078210800000000, 0.0004054200000000, -0.0074107700000000 ] - [ 0.0012626300000000, -0.0000315700000000, 0.0000124700000000 ] - [ 0.0023553500000000, -0.0000453200000000, 0.0000317100000000 ] - [ 0.0179936200000000, -0.0088839100000000, -0.0017376700000000 ] - [ 0.0005190800000000, 0.0000002400000000, -0.0000000200000000 ] - [ 0.0026313300000000, -0.0000060200000000, 0.0004410600000000 ] - [ 0.0002578700000000, -0.0004292100000000, 0.0004187900000000 ] - [ 0.0010040100000000, 0.0003211400000000, -0.0004289600000000 ] - [ 0.0002661400000000, 0.0004298000000000, 0.0004201400000000 ] - [ -0.0035974800000000, -0.0038022600000000, -0.0048551700000000 ] - [ -0.0013920800000000, -0.0000000500000000, 0.0003001800000000 ] - [ 0.0026819400000000, -0.0003897900000000, 0.0015127100000000 ] - [ -0.0016036500000000, 0.0003831400000000, -0.0001162200000000 ] - [ 0.0006019700000000, -0.0015132100000000, -0.0014615800000000 ] - [ 0.0006090800000000, 0.0015115500000000, -0.0014636900000000 ] - [ -0.0011698500000000, 0.0000009100000000, 0.0002878300000000 ] - [ -0.0012356900000000, -0.0008626200000000, 0.0001085900000000 ] - [ 0.0000053600000000, 0.0002497300000000, -0.0002807700000000 ] - [ 0.0004307900000000, -0.0019756500000000, 0.0000568100000000 ] - [ 0.0002451700000000, 0.0002534100000000, 0.0002172300000000 ] - [ 0.0012633900000000, 0.0000302400000000, 0.0000116700000000 ] - [ -0.0077918500000000, -0.0004150900000000, -0.0073672000000000 ] - [ -0.0012370000000000, 0.0008653000000000, 0.0001140700000000 ] - [ 0.0000085500000000, -0.0002489900000000, -0.0002813900000000 ] - [ 0.0010904800000000, -0.0000020500000000, 0.0000735100000000 ] - [ 0.0037873400000000, 0.0011960500000000, -0.0017867400000000 ] - [ 0.0038057900000000, -0.0012086800000000, -0.0018018700000000 ] - [ -0.0000528300000000, 0.0003906300000000, -0.0003287800000000 ] - [ 0.0089357600000000, -0.0064894300000000, -0.0056436300000000 ] - [ 0.0068216500000000, -0.0000031200000000, -0.0001901300000000 ] - [ 0.0015522900000000, 0.0000034100000000, -0.0000727100000000 ] - [ 0.0007678300000000, 0.0003846600000000, 0.0003265600000000 ] - [ 0.0007681100000000, -0.0003792300000000, 0.0003278700000000 ] - [ 0.0007013700000000, -0.0026139400000000, 0.0010400400000000 ] - [ 0.0004643700000000, 0.0010051500000000, 0.0013544100000000 ] - [ 0.0011443400000000, 0.0000013700000000, -0.0001089800000000 ] - [ -0.0119709100000000, -0.0000763800000000, 0.0066100700000000 ] - [ -0.0003368000000000, 0.0014264500000000, -0.0005507600000000 ] - [ -0.0003295300000000, -0.0014310900000000, -0.0005548300000000 ] - [ 0.0089525700000000, 0.0065658800000000, -0.0057145800000000 ] - [ -0.0000594700000000, -0.0003940700000000, -0.0003297000000000 ] - [ -0.0007183400000000, -0.0000011600000000, -0.0003747800000000 ] - [ -0.0017768900000000, 0.0000015700000000, -0.0006755300000000 ] - [ -0.0011282100000000, 0.0023756000000000, 0.0132882500000000 ] - [ -0.0011480200000000, -0.0023941500000000, 0.0132593900000000 ] - [ 0.0004666200000000, -0.0010028000000000, 0.0013388300000000 ] - [ 0.0007111200000000, 0.0026202900000000, 0.0010439300000000 ] - [ -0.0196150000000000, 0.0000784400000000, -0.0080778100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014401700000000, 0.0006071200000000, 0.0004435900000000 ] - [ 0.0005095700000000, -0.0001208100000000, 0.0005458000000000 ] - [ 0.0034978100000000, -0.0017069700000000, -0.0042657800000000 ] - [ -0.0014401700000000, 0.0006071200000000, -0.0004435900000000 ] - [ -0.0006869100000000, 0.0006061200000000, 0.0003096700000000 ] - [ 0.0000623400000000, -0.0023794300000000, -0.0003202800000000 ] - [ -0.0001150200000000, 0.0005899600000000, 0.0000831400000000 ] - [ -0.0010402200000000, 0.0016055200000000, 0.0004492100000000 ] - [ 0.0001150200000000, 0.0005899600000000, -0.0000831400000000 ] - [ 0.0013661100000000, 0.0043606100000000, -0.0037708700000000 ] - [ 0.0014675300000000, 0.0055335000000000, -0.0006208300000000 ] - [ -0.0001453200000000, -0.0002013900000000, -0.0001661200000000 ] - [ -0.0013661100000000, 0.0043606100000000, 0.0037708700000000 ] - [ -0.0014675300000000, 0.0055335000000000, 0.0006208300000000 ] - [ 0.0010087200000000, -0.0012928600000000, -0.0007225700000000 ] - [ 0.0053676200000000, -0.0026311500000000, 0.0013451100000000 ] - [ -0.0005153300000000, 0.0002429500000000, 0.0009300500000000 ] - [ -0.0270531700000000, 0.0572359500000000, 0.0450587200000000 ] - [ -0.0000284000000000, -0.0005539800000000, 0.0002014900000000 ] - [ 0.0007490800000000, -0.0009504500000000, 0.0001440000000000 ] - [ 0.0004987700000000, 0.0013787900000000, 0.0002059600000000 ] - [ -0.0004618700000000, -0.0004117000000000, 0.0006175500000000 ] - [ 0.0010402200000000, 0.0016055200000000, -0.0004492100000000 ] - [ 0.0000151100000000, -0.0008337200000000, -0.0004822900000000 ] - [ -0.0000736700000000, 0.0006132600000000, -0.0001134400000000 ] - [ 0.0001911300000000, -0.0010342100000000, 0.0000232900000000 ] - [ -0.0037580000000000, 0.0043838100000000, -0.0013472200000000 ] - [ 0.0000736700000000, 0.0006132600000000, 0.0001134400000000 ] - [ -0.0001977900000000, -0.0005757600000000, -0.0000213600000000 ] - [ -0.0013317300000000, -0.0026051000000000, 0.0053425700000000 ] - [ -0.0007490800000000, -0.0009504500000000, -0.0001440000000000 ] - [ 0.0009375600000000, 0.0002341900000000, 0.0004993000000000 ] - [ -0.0427542500000000, 0.0557392600000000, -0.0257773700000000 ] - [ -0.0009375600000000, 0.0002341900000000, -0.0004993000000000 ] - [ 0.0004415600000000, -0.0009991400000000, 0.0002468200000000 ] - [ -0.0001911300000000, -0.0010342100000000, -0.0000232900000000 ] - [ 0.0001477000000000, -0.0001935200000000, -0.0001599100000000 ] - [ 0.0004954700000000, -0.0008519900000000, 0.0000011800000000 ] - [ -0.0003224300000000, 0.0005939200000000, -0.0006761700000000 ] - [ -0.0006050200000000, -0.0021086800000000, -0.0002948500000000 ] - [ -0.0001919500000000, 0.0013824100000000, 0.0004774600000000 ] - [ 0.0004280600000000, 0.0015948400000000, 0.0010369100000000 ] - [ -0.0005551000000000, -0.0001265900000000, 0.0004868900000000 ] - [ -0.0005978900000000, -0.0003987200000000, -0.0004709400000000 ] - [ 0.0003076100000000, -0.0023713300000000, 0.0000824200000000 ] - [ 0.0005551000000000, -0.0001265900000000, -0.0004868900000000 ] - [ 0.0005978900000000, -0.0003987200000000, 0.0004709400000000 ] - [ -0.0005095700000000, -0.0001208100000000, -0.0005458000000000 ] - [ 0.0001325700000000, -0.0009680800000000, -0.0007558400000000 ] - [ 0.0014439600000000, -0.0046402000000000, 0.0033878800000000 ] - [ 0.0004618700000000, -0.0004117000000000, -0.0006175500000000 ] - [ -0.0001325700000000, -0.0009680800000000, 0.0007558400000000 ] - [ -0.0000151100000000, -0.0008337200000000, 0.0004822900000000 ] - [ -0.0004987700000000, 0.0013787900000000, -0.0002059600000000 ] - [ -0.0013038600000000, -0.0042121600000000, 0.0006454500000000 ] - [ -0.0002990200000000, -0.0020990800000000, 0.0006233000000000 ] - [ 0.0013038600000000, -0.0042121600000000, -0.0006454500000000 ] - [ 0.0002660400000000, -0.0010098900000000, -0.0004535000000000 ] - [ 0.0000128800000000, -0.0010243200000000, -0.0002086900000000 ] - [ -0.0053676200000000, -0.0026311500000000, -0.0013451100000000 ] - [ -0.0002660400000000, -0.0010098900000000, 0.0004535000000000 ] - [ -0.0000128800000000, -0.0010243200000000, 0.0002086900000000 ] - [ 0.0005153300000000, 0.0002429500000000, -0.0009300500000000 ] - [ 0.0001453200000000, -0.0002013900000000, 0.0001661200000000 ] - [ -0.0010087200000000, -0.0012928600000000, 0.0007225700000000 ] - [ 0.0000284000000000, -0.0005539800000000, -0.0002014900000000 ] - [ 0.0270531700000000, 0.0572359500000000, -0.0450587200000000 ] - [ -0.0004496400000000, 0.0006214700000000, 0.0014544700000000 ] - [ -0.0000623400000000, -0.0023794300000000, 0.0003202800000000 ] - [ -0.0034978100000000, -0.0017069700000000, 0.0042657800000000 ] - [ 0.0002990200000000, -0.0020990800000000, -0.0006233000000000 ] - [ 0.0006869100000000, 0.0006061200000000, -0.0003096700000000 ] - [ -0.0006208500000000, -0.0041896700000000, -0.0012753400000000 ] - [ 0.0006051400000000, 0.0055156600000000, 0.0014747600000000 ] - [ -0.0004415600000000, -0.0009991400000000, -0.0002468200000000 ] - [ 0.0006208500000000, -0.0041896700000000, 0.0012753400000000 ] - [ 0.0427542500000000, 0.0557392600000000, 0.0257773700000000 ] - [ -0.0001477000000000, -0.0001935200000000, 0.0001599100000000 ] - [ 0.0004496400000000, 0.0006214700000000, -0.0014544700000000 ] - [ 0.0007276800000000, -0.0013072700000000, 0.0009886700000000 ] - [ 0.0001977900000000, -0.0005757600000000, 0.0000213600000000 ] - [ -0.0007276800000000, -0.0013072700000000, -0.0009886700000000 ] - [ 0.0037580000000000, 0.0043838100000000, 0.0013472200000000 ] - [ -0.0006051400000000, 0.0055156600000000, -0.0014747600000000 ] - [ 0.0013317300000000, -0.0026051000000000, -0.0053425700000000 ] - [ 0.0003224300000000, 0.0005939200000000, 0.0006761700000000 ] - [ -0.0004954700000000, -0.0008519900000000, -0.0000011800000000 ] - [ -0.0004280600000000, 0.0015948400000000, -0.0010369100000000 ] - [ -0.0003076100000000, -0.0023713300000000, -0.0000824200000000 ] - [ 0.0006050200000000, -0.0021086800000000, 0.0002948500000000 ] - [ -0.0033833400000000, -0.0046558900000000, 0.0014327500000000 ] - [ -0.0042697100000000, -0.0017080700000000, -0.0035225900000000 ] - [ 0.0001919500000000, 0.0013824100000000, -0.0004774600000000 ] - [ 0.0033833400000000, -0.0046558900000000, -0.0014327500000000 ] - [ 0.0042697100000000, -0.0017080700000000, 0.0035225900000000 ] - [ -0.0014439600000000, -0.0046402000000000, -0.0033878800000000 ] - [ 0.0000000000000000, -0.3011814500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004977900000000, 0.0000000000000000 ] - [ -0.0045823400000000, -0.0035895200000000, -0.0015683500000000 ] - [ 0.0015589300000000, -0.0035608700000000, -0.0045789600000000 ] - [ 0.0045823400000000, -0.0035895200000000, 0.0015683500000000 ] - [ -0.0008284100000000, 0.0010042800000000, 0.0004192000000000 ] - [ 0.0000000000000000, 0.0000153300000000, 0.0000000000000000 ] - [ 0.0015903000000000, 0.0026778000000000, 0.0013308200000000 ] - [ -0.0015905300000000, -0.0016084500000000, -0.0014651400000000 ] - [ -0.0014600300000000, -0.0016056300000000, 0.0015869700000000 ] - [ 0.0014600300000000, -0.0016056300000000, -0.0015869700000000 ] - [ 0.0000000000000000, -0.0009682000000000, 0.0000000000000000 ] - [ 0.0002647300000000, -0.0009888600000000, -0.0001534300000000 ] - [ 0.0160884000000000, 0.0009442100000000, -0.0047551000000000 ] - [ -0.0001532300000000, -0.0009857500000000, -0.0002664300000000 ] - [ 0.0019702900000000, 0.0039162500000000, -0.0000748600000000 ] - [ 0.0047315000000000, 0.0009353500000000, 0.0161068300000000 ] - [ -0.0000951100000000, 0.0010621400000000, -0.0002696400000000 ] - [ -0.0002647300000000, -0.0009888600000000, 0.0001534300000000 ] - [ -0.0160884000000000, 0.0009442100000000, 0.0047551000000000 ] - [ 0.0000000000000000, 0.0008849800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005022800000000, 0.0000000000000000 ] - [ -0.0004198700000000, 0.0010052500000000, -0.0008273900000000 ] - [ 0.0008284100000000, 0.0010042800000000, -0.0004192000000000 ] - [ 0.0004198700000000, 0.0010052500000000, 0.0008273900000000 ] - [ -0.0015589300000000, -0.0035608700000000, 0.0045789600000000 ] - [ 0.0000000000000000, 0.0000216400000000, 0.0000000000000000 ] - [ 0.0015905300000000, -0.0016084500000000, 0.0014651400000000 ] - [ -0.0015903000000000, 0.0026778000000000, -0.0013308200000000 ] - [ -0.0013258200000000, 0.0026783400000000, 0.0015872600000000 ] - [ 0.0013258200000000, 0.0026783400000000, -0.0015872600000000 ] - [ 0.0000000000000000, 0.0055189300000000, 0.0000000000000000 ] - [ -0.0000722100000000, 0.0039055000000000, -0.0019581900000000 ] - [ 0.0002711000000000, 0.0010586800000000, -0.0000944700000000 ] - [ -0.0019702900000000, 0.0039162500000000, 0.0000748600000000 ] - [ 0.0001532300000000, -0.0009857500000000, 0.0002664300000000 ] - [ 0.0000951100000000, 0.0010621400000000, 0.0002696400000000 ] - [ -0.0047315000000000, 0.0009353500000000, -0.0161068300000000 ] - [ 0.0000722100000000, 0.0039055000000000, 0.0019581900000000 ] - [ -0.0002711000000000, 0.0010586800000000, 0.0000944700000000 ] - [ 0.0000000000000000, 0.0000586600000000, 0.0000000000000000 ] - [ 0.0007401900000000, -0.0009496400000000, -0.0008770900000000 ] - [ -0.0007401900000000, -0.0009496400000000, 0.0008770900000000 ] - [ 0.0003371700000000, 0.0011212100000000, -0.0004771300000000 ] - [ -0.0123838000000000, -0.0023177300000000, 0.0018564500000000 ] - [ 0.0000000000000000, -0.0021701200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019414900000000, 0.0000000000000000 ] - [ 0.0004800000000000, 0.0011191600000000, 0.0003396600000000 ] - [ -0.0004800000000000, 0.0011191600000000, -0.0003396600000000 ] - [ -0.0015336800000000, 0.0037807200000000, -0.0011635300000000 ] - [ 0.0008771100000000, -0.0009526800000000, 0.0007409900000000 ] - [ 0.0000000000000000, 0.0000564100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0430308500000000, 0.0000000000000000 ] - [ 0.0011672900000000, 0.0037693300000000, -0.0015424100000000 ] - [ -0.0011672900000000, 0.0037693300000000, 0.0015424100000000 ] - [ 0.0123838000000000, -0.0023177300000000, -0.0018564500000000 ] - [ -0.0003371700000000, 0.0011212100000000, 0.0004771300000000 ] - [ 0.0000000000000000, 0.0019386700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021687300000000, 0.0000000000000000 ] - [ 0.0018384100000000, -0.0022984200000000, 0.0124003300000000 ] - [ -0.0018384100000000, -0.0022984200000000, -0.0124003300000000 ] - [ -0.0008771100000000, -0.0009526800000000, -0.0007409900000000 ] - [ 0.0015336800000000, 0.0037807200000000, 0.0011635300000000 ] - [ 0.0000000000000000, 0.0424257000000000, 0.0000000000000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0034910800000000, -0.0009223000000000, 0.0031257100000000 ] - [ 0.0007673700000000, 0.0000470500000000, 0.0001071100000000 ] - [ -0.0010177300000000, -0.0001561400000000, 0.0002233700000000 ] - [ 0.0191508900000000, -0.0015402400000000, -0.0081988700000000 ] - [ 0.0017989500000000, 0.0002969800000000, -0.0002239700000000 ] - [ -0.0006739200000000, 0.0000277700000000, 0.0000385200000000 ] - [ 0.0009196200000000, 0.0018978500000000, 0.0014341300000000 ] - [ 0.0291051600000000, 0.0068898400000000, 0.0053137800000000 ] - [ 0.0038864100000000, -0.0012349900000000, -0.0028769300000000 ] - [ -0.0028789200000000, -0.0045632300000000, 0.0030058500000000 ] - [ 0.0002577100000000, -0.0014873800000000, 0.0025012600000000 ] - [ 0.0002801000000000, 0.0006909600000000, 0.0003356200000000 ] - [ -0.0005791000000000, 0.0006594700000000, -0.0009998200000000 ] - [ -0.0002540000000000, 0.0041855900000000, -0.0055749900000000 ] - [ 0.0005140500000000, -0.0004929000000000, -0.0008222400000000 ] - [ -0.0040818000000000, -0.0022647100000000, -0.0058294700000000 ] - [ -0.0002677700000000, 0.0004078200000000, 0.0002903500000000 ] - [ -0.0013826200000000, 0.0003816300000000, -0.0000510800000000 ] - [ 0.0005434400000000, 0.0000588300000000, -0.0000092000000000 ] - [ 0.0038882100000000, -0.0012023600000000, -0.0028919700000000 ] - [ 0.0008847500000000, -0.0001065300000000, 0.0003895300000000 ] - [ 0.0003528200000000, 0.0001514800000000, -0.0000020800000000 ] - [ 0.0010060800000000, -0.0000536100000000, 0.0007232500000000 ] - [ -0.0014012600000000, -0.0001859800000000, 0.0005401700000000 ] - [ 0.0034656900000000, -0.0008804800000000, 0.0031354500000000 ] - [ 0.0007315300000000, 0.0000248500000000, 0.0001054100000000 ] - [ -0.0009947600000000, -0.0001603900000000, 0.0002575800000000 ] - [ 0.0191469600000000, -0.0015211400000000, -0.0084389800000000 ] - [ 0.0018146800000000, 0.0002618300000000, -0.0002305600000000 ] - [ -0.0006393600000000, 0.0000561200000000, 0.0000360300000000 ] - [ 0.0009329800000000, 0.0019555700000000, 0.0014490700000000 ] - [ 0.0320910400000000, 0.0080633400000000, 0.0058850600000000 ] - [ -0.0014440300000000, -0.0002085000000000, 0.0005355700000000 ] - [ 0.0009789900000000, -0.0000463200000000, 0.0007624700000000 ] - [ 0.0003333200000000, 0.0001458700000000, -0.0000422600000000 ] - [ 0.0025272900000000, 0.0013144300000000, 0.0004819200000000 ] - [ 0.0008501200000000, -0.0000784200000000, 0.0003865900000000 ] - [ 0.0005374200000000, 0.0000208500000000, -0.0000288900000000 ] - [ -0.0013834400000000, 0.0003568500000000, -0.0000084700000000 ] - [ -0.0002345800000000, 0.0004130600000000, 0.0003149700000000 ] - [ -0.0040855300000000, -0.0022387200000000, -0.0058692100000000 ] - [ 0.0004714500000000, -0.0004858300000000, -0.0008393800000000 ] - [ -0.0002559300000000, 0.0041377300000000, -0.0055804500000000 ] - [ -0.0005468400000000, 0.0006524000000000, -0.0010141500000000 ] - [ 0.0002795900000000, 0.0007178200000000, 0.0003678400000000 ] - [ 0.0002730800000000, -0.0015128100000000, 0.0025422000000000 ] - [ -0.0029225900000000, -0.0045841400000000, 0.0030256200000000 ] - [ 0.0024905400000000, 0.0013211300000000, 0.0004640600000000 ] - [ -0.0007687900000000, -0.0001172900000000, -0.0001013600000000 ] - [ -0.0033055700000000, 0.0001607400000000, 0.0002668800000000 ] - [ 0.0003386200000000, -0.0013781000000000, 0.0000274200000000 ] - [ -0.0005448400000000, -0.0000159400000000, 0.0000337200000000 ] - [ -0.0017161300000000, 0.0004663500000000, -0.0005673300000000 ] - [ 0.0155025300000000, -0.0007389900000000, -0.0001125300000000 ] - [ -0.0017245700000000, 0.0004194400000000, 0.0004611700000000 ] - [ -0.0003559500000000, -0.0000774600000000, -0.0000436300000000 ] - [ -0.0013186400000000, -0.0007175300000000, -0.0002434000000000 ] - [ 0.0001335700000000, -0.0003668000000000, 0.0001981000000000 ] - [ -0.0003400000000000, -0.0005410400000000, 0.0004364900000000 ] - [ -0.0016988600000000, 0.0015051900000000, 0.0025325400000000 ] - [ -0.0002412500000000, 0.0010232300000000, -0.0004816900000000 ] - [ -0.0003215600000000, 0.0002249000000000, -0.0002660900000000 ] - [ -0.0004156800000000, -0.0016857600000000, -0.0005032200000000 ] - [ 0.0003188300000000, -0.0003233200000000, -0.0002943500000000 ] - [ -0.0017076800000000, 0.0040005800000000, 0.0012565900000000 ] - [ 0.0008273100000000, 0.0002911300000000, -0.0001154100000000 ] - [ -0.0039025700000000, -0.0003178200000000, 0.0006509500000000 ] - [ -0.0013451900000000, -0.0006826100000000, -0.0002444600000000 ] - [ -0.0016993900000000, -0.0003341400000000, -0.0000655500000000 ] - [ -0.0090186400000000, 0.0038608500000000, 0.0007154600000000 ] - [ -0.0006977100000000, 0.0004433300000000, -0.0000773200000000 ] - [ 0.0026640800000000, -0.0002763300000000, -0.0000604300000000 ] - [ -0.0007714800000000, -0.0000868000000000, -0.0000682200000000 ] - [ -0.0033418000000000, 0.0001419500000000, 0.0002677700000000 ] - [ 0.0003614000000000, -0.0013912700000000, 0.0000677800000000 ] - [ -0.0005459400000000, 0.0000153200000000, 0.0000065400000000 ] - [ -0.0016828900000000, 0.0004467100000000, -0.0005654700000000 ] - [ 0.0155932800000000, -0.0008628000000000, -0.0000658800000000 ] - [ -0.0016998500000000, 0.0004584900000000, 0.0004692200000000 ] - [ -0.0003377800000000, -0.0000750300000000, -0.0000793500000000 ] - [ 0.0026485500000000, -0.0003072800000000, -0.0000598900000000 ] - [ -0.0007202800000000, 0.0004506100000000, -0.0000419500000000 ] - [ -0.0090605700000000, 0.0038446800000000, 0.0006746300000000 ] - [ -0.0009634000000000, -0.0000306900000000, 0.0000041700000000 ] - [ -0.0017353000000000, -0.0002995300000000, -0.0000611400000000 ] - [ -0.0039090300000000, -0.0003477700000000, 0.0006238900000000 ] - [ 0.0008350300000000, 0.0002550300000000, -0.0000900700000000 ] - [ -0.0016651500000000, 0.0040289300000000, 0.0012896900000000 ] - [ 0.0003167700000000, -0.0003036100000000, -0.0003330800000000 ] - [ -0.0004470200000000, -0.0016838700000000, -0.0005220900000000 ] - [ -0.0003146700000000, 0.0002021700000000, -0.0003004900000000 ] - [ -0.0001852100000000, 0.0010173000000000, -0.0005023600000000 ] - [ -0.0016931300000000, 0.0015435300000000, 0.0025749300000000 ] - [ -0.0003484500000000, -0.0005697000000000, 0.0004709700000000 ] - [ 0.0000919400000000, -0.0003739900000000, 0.0002238600000000 ] - [ -0.0009955600000000, -0.0000006400000000, 0.0000007600000000 ] - [ 0.0023563500000000, 0.0002621300000000, -0.0002100600000000 ] - [ 0.0023553200000000, 0.0002688000000000, -0.0002187300000000 ] - [ 0.0180407300000000, -0.0073751400000000, 0.0161412100000000 ] - [ 0.0010611000000000, -0.0002503400000000, 0.0000309300000000 ] - [ 0.0004348200000000, -0.0001125400000000, -0.0019668800000000 ] - [ -0.0009899400000000, 0.0002529300000000, -0.0000457100000000 ] - [ -0.0078219000000000, -0.0047586400000000, -0.0017798400000000 ] - [ 0.0010600700000000, -0.0002486800000000, 0.0000291400000000 ] - [ -0.0009828900000000, 0.0002548100000000, -0.0000469600000000 ] - [ 0.0004240100000000, -0.0001125200000000, -0.0019622500000000 ] - [ 0.0178652700000000, -0.0073989300000000, 0.0160495200000000 ] - [ -0.0077894100000000, -0.0047282200000000, -0.0017451900000000 ] - [ -0.1544560200000000, -0.0158053800000000, 0.0157669400000000 ] - [ 0.0008953900000000, -0.0028825500000000, 0.0012171600000000 ] - [ -0.0002236100000000, 0.0028689800000000, 0.0020294300000000 ] - [ 0.0009034400000000, -0.0018984400000000, -0.0020248900000000 ] - [ 0.0016245700000000, -0.0000335600000000, 0.0002069500000000 ] - [ -0.0006520400000000, -0.0001684700000000, -0.0000312800000000 ] - [ -0.0009084100000000, 0.0004841200000000, -0.0016996000000000 ] - [ -0.0002881600000000, 0.0021136900000000, -0.0022640200000000 ] - [ -0.0012353800000000, -0.0000758400000000, -0.0000516300000000 ] - [ -0.0012350400000000, -0.0000683600000000, -0.0000586300000000 ] - [ 0.0000094800000000, 0.0000122500000000, 0.0002714200000000 ] - [ 0.0009713000000000, -0.0088021700000000, 0.0003988800000000 ] - [ 0.0002435000000000, -0.0000284300000000, -0.0001543500000000 ] - [ 0.0039106600000000, 0.0019819600000000, 0.0008626000000000 ] - [ 0.0012641900000000, -0.0000982100000000, -0.0002808200000000 ] - [ 0.0009084100000000, -0.0088216300000000, 0.0004218100000000 ] - [ 0.0039084200000000, 0.0019859900000000, 0.0008674900000000 ] - [ 0.0002446900000000, -0.0000285100000000, -0.0001506800000000 ] - [ 0.0000078500000000, 0.0000115200000000, 0.0002703700000000 ] - [ 0.0012634500000000, -0.0000925600000000, -0.0002803200000000 ] - [ 0.0006738100000000, -0.0000001000000000, 0.0000005300000000 ] - [ 0.0009031900000000, -0.0028613400000000, 0.0012171100000000 ] - [ -0.0002315400000000, 0.0028771800000000, 0.0020322200000000 ] - [ 0.0008926400000000, -0.0019021400000000, -0.0020365900000000 ] - [ -0.0019065300000000, -0.0006402000000000, 0.0004830500000000 ] - [ 0.0089391600000000, 0.0017011700000000, -0.0006416400000000 ] - [ 0.0013926200000000, 0.0002046600000000, 0.0001691800000000 ] - [ -0.0002999200000000, 0.0021186500000000, -0.0022697400000000 ] - [ -0.0020282900000000, -0.0002192300000000, 0.0001628900000000 ] - [ -0.0009456000000000, -0.0003971900000000, -0.0005649300000000 ] - [ -0.0074195800000000, 0.0175209500000000, -0.0029290800000000 ] - [ 0.0000211600000000, -0.0001420100000000, -0.0004535200000000 ] - [ -0.0006662300000000, 0.0001822700000000, 0.0033455800000000 ] - [ -0.0086419000000000, 0.0045432600000000, 0.0014049800000000 ] - [ -0.0020313000000000, -0.0002211000000000, 0.0001578500000000 ] - [ -0.0009363200000000, -0.0003974100000000, -0.0005645900000000 ] - [ -0.0074825900000000, 0.0175696300000000, -0.0029388900000000 ] - [ 0.0000237700000000, -0.0001408600000000, -0.0004555700000000 ] - [ -0.0006597900000000, 0.0001797600000000, 0.0033333700000000 ] - [ -0.0086276700000000, 0.0045095300000000, 0.0014780600000000 ] - [ 0.0044433200000000, -0.0000510200000000, 0.0000444200000000 ] - [ 0.0035672300000000, -0.0029321700000000, 0.0002046300000000 ] - [ 0.0009363500000000, 0.0003993000000000, 0.0000275500000000 ] - [ 0.0189538800000000, -0.0032213200000000, -0.0188024700000000 ] - [ 0.0000779200000000, 0.0001618400000000, 0.0005085800000000 ] - [ 0.0014614900000000, 0.0000032500000000, 0.0000210900000000 ] - [ 0.0044408600000000, -0.0000542900000000, 0.0000366800000000 ] - [ 0.0035675700000000, -0.0029458500000000, 0.0002094200000000 ] - [ 0.0009396200000000, 0.0003971500000000, 0.0000260800000000 ] - [ 0.0191179700000000, -0.0032201100000000, -0.0189624700000000 ] - [ 0.0000732900000000, 0.0001652300000000, 0.0005094000000000 ] - [ 0.0014626900000000, 0.0000001200000000, 0.0000224500000000 ]- atom: 137 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006581000000000, -0.0000306800000000, 0.0002472600000000 ] - [ 0.0117284400000000, -0.0004301300000000, -0.0002801400000000 ] - [ -0.0007300100000000, -0.0001332700000000, 0.0004052500000000 ] - [ 0.0006556000000000, -0.0000018700000000, 0.0002693800000000 ] - [ 0.0013222700000000, -0.0000349600000000, 0.0007689500000000 ] - [ -0.0015581200000000, -0.0001718500000000, -0.0001856900000000 ] - [ 0.0182399000000000, 0.0054970800000000, -0.0029578400000000 ] - [ 0.0003427500000000, 0.0016274400000000, 0.0014461100000000 ] - [ 0.0179970900000000, -0.0050418200000000, -0.0027322300000000 ] - [ -0.0002471200000000, 0.0008092200000000, 0.0013975700000000 ] - [ 0.0003637400000000, 0.0003236600000000, 0.0000587900000000 ] - [ 0.0043489000000000, 0.0014300100000000, -0.0000935000000000 ] - [ -0.0002712400000000, -0.0008134000000000, 0.0014200400000000 ] - [ 0.0003706800000000, -0.0003067600000000, 0.0000938400000000 ] - [ 0.0000263600000000, 0.0001569200000000, 0.0004213600000000 ] - [ -0.0002597100000000, -0.0001110600000000, 0.0000312300000000 ] - [ -0.0040522200000000, -0.0024947300000000, 0.0060390700000000 ] - [ -0.0006755300000000, -0.0000246700000000, 0.0000754100000000 ] - [ 0.0130709900000000, -0.0000601600000000, -0.0000965100000000 ] - [ 0.0007444300000000, 0.0000846400000000, -0.0000032000000000 ] - [ 0.0022194500000000, 0.0005134900000000, -0.0001132400000000 ] - [ 0.0013142600000000, -0.0001079900000000, 0.0029512300000000 ] - [ 0.0003699600000000, -0.0016217900000000, 0.0014013500000000 ] - [ -0.0017478900000000, 0.0008306800000000, 0.0001864000000000 ] - [ 0.0032943700000000, 0.0001500800000000, -0.0010637500000000 ] - [ 0.0016061000000000, 0.0008625500000000, 0.0013683000000000 ] - [ -0.0010248100000000, 0.0007419000000000, -0.0004493900000000 ] - [ 0.0033037100000000, -0.0001057900000000, -0.0010757400000000 ] - [ 0.0026623400000000, -0.0003099100000000, -0.0011037500000000 ] - [ -0.0025524000000000, 0.0003121400000000, 0.0003676000000000 ] - [ 0.0007557600000000, -0.0000486900000000, -0.0000041900000000 ] - [ 0.0005645700000000, -0.0000775900000000, -0.0002786200000000 ] - [ -0.0010358100000000, 0.0001384400000000, -0.0003019300000000 ] - [ 0.0005389700000000, 0.0000800000000000, -0.0002437000000000 ] - [ 0.0032481200000000, -0.0030179200000000, -0.0038966600000000 ] - [ 0.0016436500000000, -0.0008893000000000, 0.0013782200000000 ] - [ 0.0011263900000000, 0.0003303300000000, -0.0000892600000000 ] - [ 0.0013615400000000, -0.0000456500000000, -0.0007842900000000 ] - [ -0.0011223700000000, 0.0000538900000000, -0.0000510300000000 ] - [ -0.0003673400000000, -0.0005978800000000, -0.0002576600000000 ] - [ -0.0020433400000000, 0.0022493700000000, 0.0001095900000000 ] - [ -0.0015230900000000, 0.0038436100000000, -0.0045729000000000 ] - [ 0.0005719200000000, 0.0004453600000000, -0.0002205300000000 ] - [ -0.0001235900000000, -0.0003160400000000, -0.0006155900000000 ] - [ 0.0003440200000000, -0.0006233300000000, 0.0003000200000000 ] - [ 0.0005818400000000, -0.0004637600000000, -0.0001849600000000 ] - [ -0.0001498900000000, 0.0003189600000000, -0.0005979400000000 ] - [ 0.0117049700000000, 0.0004272800000000, -0.0002505200000000 ] - [ -0.0039473300000000, -0.0001085000000000, 0.0003618100000000 ] - [ -0.0008155700000000, -0.0000301800000000, -0.0000098000000000 ] - [ 0.0012602300000000, 0.0001132100000000, 0.0029126300000000 ] - [ -0.0039433500000000, 0.0000820900000000, 0.0003855300000000 ] - [ -0.0017656500000000, -0.0007869300000000, 0.0001828400000000 ] - [ 0.0021842200000000, -0.0005103200000000, -0.0001029700000000 ] - [ -0.0007044500000000, -0.0001366900000000, 0.0001722100000000 ] - [ -0.0021715100000000, 0.0007542600000000, 0.0018330700000000 ] - [ -0.0006863400000000, 0.0001036400000000, 0.0001709500000000 ] - [ -0.0001082000000000, 0.0022272200000000, 0.0010190800000000 ] - [ -0.0037344700000000, 0.0066672000000000, 0.0004806800000000 ] - [ -0.0002593400000000, 0.0000967600000000, -0.0000030200000000 ] - [ -0.0001605600000000, -0.0022293900000000, 0.0010367700000000 ] - [ -0.0037174100000000, -0.0066189900000000, 0.0005126100000000 ] - [ -0.0039951400000000, 0.0024645200000000, 0.0060022800000000 ] - [ 0.0029637700000000, -0.0016363000000000, -0.0002468100000000 ] - [ -0.0000116800000000, -0.0001544800000000, 0.0004050200000000 ] - [ 0.0129435500000000, 0.0000028100000000, -0.0000701100000000 ] - [ -0.0006790700000000, 0.0000592300000000, 0.0000906500000000 ] - [ -0.0063507600000000, 0.0015365800000000, -0.0001706900000000 ] - [ -0.0015242400000000, 0.0001612800000000, -0.0001894600000000 ] - [ -0.0007235900000000, 0.0001334400000000, 0.0004436400000000 ] - [ -0.0021590400000000, -0.0007514000000000, 0.0017801900000000 ] - [ 0.0013359800000000, 0.0000681900000000, 0.0007776100000000 ] - [ -0.0013203100000000, 0.0003897500000000, -0.0007385700000000 ] - [ -0.0021582700000000, 0.0002836500000000, 0.0000710900000000 ] - [ 0.0033004900000000, 0.0030302400000000, -0.0038892100000000 ] - [ -0.0013231300000000, -0.0003532700000000, -0.0007494000000000 ] - [ -0.0010136700000000, -0.0001735300000000, -0.0003028700000000 ] - [ 0.0011585300000000, -0.0003101300000000, -0.0000845300000000 ] - [ -0.0063449200000000, -0.0015076700000000, -0.0001756500000000 ] - [ -0.0045227100000000, -0.0008008700000000, -0.0042562700000000 ] - [ 0.0026700200000000, 0.0002507500000000, -0.0010930400000000 ] - [ -0.0045491800000000, 0.0008075700000000, -0.0042354800000000 ] - [ -0.0010361200000000, -0.0007455800000000, -0.0004901500000000 ] - [ -0.0021243900000000, -0.0003071300000000, 0.0000736200000000 ] - [ -0.0025866900000000, -0.0002966500000000, 0.0003582800000000 ] - [ -0.0011194100000000, -0.0000922500000000, -0.0000665100000000 ] - [ 0.0013666900000000, 0.0000029100000000, -0.0007521800000000 ] - [ -0.0014729200000000, -0.0038707600000000, -0.0045918200000000 ] - [ 0.0003512100000000, 0.0006374100000000, 0.0002615000000000 ] - [ -0.0003984200000000, 0.0005989900000000, -0.0002769600000000 ] - [ -0.0006767500000000, -0.0001669900000000, 0.0001367700000000 ] - [ 0.0002113700000000, -0.0000984000000000, -0.0013013200000000 ] - [ -0.0020313900000000, -0.0022434900000000, 0.0001498100000000 ] - [ -0.0006824700000000, 0.0001509200000000, 0.0001751700000000 ] - [ 0.0001523600000000, 0.0000994000000000, -0.0012896900000000 ] - [ -0.0008485300000000, 0.0000479100000000, -0.0000053800000000 ] - [ 0.0010900300000000, 0.0000006700000000, 0.0001085600000000 ] - [ 0.0015517000000000, -0.0000005700000000, 0.0003751400000000 ] - [ -0.0000608000000000, 0.0003288300000000, 0.0003419000000000 ] - [ 0.0037800400000000, 0.0014362000000000, -0.0026288400000000 ] - [ -0.0000515100000000, -0.0003265300000000, 0.0003356000000000 ] - [ -0.0009558700000000, -0.0011981700000000, -0.0009995900000000 ] - [ -0.0007176300000000, -0.0000008600000000, -0.0000711500000000 ] - [ 0.0011211400000000, 0.0003795200000000, 0.0003925100000000 ] - [ -0.0022726600000000, -0.0024011000000000, 0.0065230900000000 ] - [ 0.0004574200000000, 0.0017935600000000, -0.0008772400000000 ] - [ 0.0004726600000000, -0.0017946400000000, -0.0008769400000000 ] - [ -0.0196166400000000, -0.0000683500000000, 0.0066109100000000 ] - [ -0.0020299100000000, -0.0002106300000000, -0.0001819700000000 ] - [ 0.0000689100000000, 0.0003964100000000, 0.0000380500000000 ] - [ 0.0189580800000000, -0.0174353700000000, -0.0014253400000000 ] - [ 0.0000256700000000, 0.0003973900000000, -0.0000220800000000 ] - [ 0.0014599500000000, 0.0000305500000000, -0.0001426300000000 ] - [ -0.0086227300000000, 0.0029668100000000, -0.0031732400000000 ] - [ -0.0020275700000000, 0.0002020300000000, -0.0001794600000000 ] - [ 0.0000782500000000, -0.0003982000000000, 0.0000403500000000 ] - [ -0.0119727000000000, 0.0000907200000000, 0.0080794500000000 ] - [ -0.0017758000000000, -0.0000008100000000, 0.0001890700000000 ] - [ 0.0088926600000000, 0.0132189600000000, 0.0123437800000000 ] - [ -0.0009472400000000, 0.0012075400000000, -0.0010058200000000 ] - [ 0.0089932100000000, -0.0133292400000000, 0.0124387200000000 ] - [ 0.0037711700000000, -0.0014219600000000, -0.0026063100000000 ] - [ 0.0068221800000000, -0.0000075100000000, -0.0006757900000000 ] - [ -0.0023466900000000, 0.0023678400000000, 0.0065334600000000 ] - [ 0.0011175800000000, -0.0003859500000000, 0.0003939900000000 ] - [ 0.0007121900000000, 0.0005552000000000, -0.0015383100000000 ] - [ 0.0007012400000000, -0.0005517500000000, -0.0015396100000000 ] - [ 0.0011455900000000, -0.0000025800000000, 0.0000743500000000 ] - [ 0.0044370900000000, 0.0005606600000000, -0.0001689100000000 ] - [ -0.0006503300000000, 0.0029321500000000, 0.0001633000000000 ] - [ 0.0000198500000000, -0.0003981000000000, -0.0000207200000000 ] - [ 0.0191121600000000, 0.0176577900000000, -0.0014564900000000 ] - [ -0.0086428600000000, -0.0029022900000000, -0.0032695600000000 ] - [ 0.0014617700000000, -0.0000248300000000, -0.0001390300000000 ] - [ 0.0044453300000000, -0.0005681500000000, -0.0001601400000000 ] - [ -0.0006767500000000, -0.0029455000000000, 0.0001607200000000 ] - [ -0.1077170000000000, -0.0002390300000000, 0.0148651100000000 ] - [ -0.0035876700000000, 0.0030495600000000, -0.0109047700000000 ] - [ -0.0035139300000000, -0.0030442200000000, -0.0108926400000000 ] - [ 0.0126039500000000, -0.0109634200000000, -0.0136695500000000 ] - [ 0.0001974200000000, 0.0005461600000000, -0.0006322600000000 ] - [ -0.0013842700000000, -0.0000028600000000, 0.0000526200000000 ] - [ -0.0017395800000000, 0.0000038700000000, -0.0005708800000000 ] - [ -0.0018810900000000, 0.0011793600000000, 0.0005406000000000 ] - [ -0.0018936400000000, -0.0011839300000000, 0.0005337800000000 ] - [ 0.0001120600000000, 0.0005385900000000, 0.0024345900000000 ] - [ 0.0001121100000000, -0.0026289600000000, 0.0007723900000000 ] - [ -0.0019748400000000, 0.0000039300000000, -0.0000006500000000 ] - [ 0.0009541400000000, -0.0000003200000000, -0.0000571700000000 ] - [ 0.0016685500000000, 0.0006877400000000, -0.0005445000000000 ] - [ 0.0016581600000000, -0.0006909100000000, -0.0005454200000000 ] - [ 0.0002100900000000, -0.0005442000000000, -0.0006302100000000 ] - [ 0.0125319700000000, 0.0108319200000000, -0.0135389400000000 ] - [ 0.0058799500000000, -0.0000034900000000, -0.0000530600000000 ] - [ 0.0045943100000000, 0.0000103400000000, -0.0005697100000000 ] - [ 0.0039623300000000, 0.0011891400000000, 0.0026469000000000 ] - [ 0.0039625900000000, -0.0011796900000000, 0.0026247600000000 ] - [ 0.0001016200000000, 0.0026421300000000, 0.0007696700000000 ] - [ 0.0000977800000000, -0.0005370300000000, 0.0024502700000000 ] - [ 0.0018886000000000, -0.0000005200000000, 0.0000011300000000 ]- atom: 137 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000535800000000, -0.0011424800000000, 0.0004593900000000 ] - [ -0.0002542100000000, 0.0143450100000000, -0.0001248900000000 ] - [ -0.0005749100000000, -0.0012796000000000, 0.0004965200000000 ] - [ -0.0000535800000000, -0.0011424800000000, -0.0004593900000000 ] - [ 0.0000725200000000, 0.0011985300000000, 0.0012328400000000 ] - [ -0.0000858500000000, -0.0002985000000000, -0.0002656800000000 ] - [ 0.0007124500000000, 0.0188011600000000, -0.0029923400000000 ] - [ 0.0011414000000000, -0.0026759500000000, -0.0022365100000000 ] - [ -0.0007124500000000, 0.0188011600000000, 0.0029923400000000 ] - [ 0.0009402400000000, 0.0000308600000000, -0.0008676600000000 ] - [ 0.0002547200000000, -0.0002709300000000, 0.0000686200000000 ] - [ -0.0000296600000000, 0.0143355600000000, -0.0002871400000000 ] - [ -0.0009402400000000, 0.0000308600000000, 0.0008676600000000 ] - [ -0.0002547200000000, -0.0002709300000000, -0.0000686200000000 ] - [ 0.0005142700000000, -0.0012729200000000, -0.0005550200000000 ] - [ -0.0000733800000000, -0.0010728000000000, -0.0001040700000000 ] - [ -0.0034253100000000, 0.0043298700000000, 0.0019187100000000 ] - [ -0.0001487200000000, -0.0003727300000000, 0.0001777000000000 ] - [ -0.0025272500000000, 0.0177220300000000, 0.0000755000000000 ] - [ 0.0002003900000000, -0.0010692800000000, 0.0004782600000000 ] - [ 0.0005222700000000, 0.0003633800000000, 0.0016203000000000 ] - [ 0.0019279800000000, 0.0043072400000000, -0.0033836000000000 ] - [ -0.0011414000000000, -0.0026759500000000, 0.0022365100000000 ] - [ 0.0004749500000000, -0.0011272200000000, 0.0000622200000000 ] - [ 0.0016266100000000, -0.0076816100000000, 0.0038756600000000 ] - [ -0.0000580600000000, -0.0029892900000000, -0.0033339000000000 ] - [ 0.0004774100000000, -0.0005256000000000, 0.0005824800000000 ] - [ -0.0016266100000000, -0.0076816100000000, -0.0038756600000000 ] - [ -0.0038277200000000, -0.0076682300000000, -0.0016067100000000 ] - [ -0.0003870800000000, 0.0013446100000000, 0.0002871800000000 ] - [ -0.0002003900000000, -0.0010692800000000, -0.0004782600000000 ] - [ -0.0004208400000000, -0.0017431900000000, -0.0009526800000000 ] - [ 0.0001896100000000, 0.0003180500000000, 0.0001548900000000 ] - [ 0.0004208400000000, -0.0017431900000000, 0.0009526800000000 ] - [ -0.0035224200000000, 0.0005893500000000, -0.0030863900000000 ] - [ 0.0000580600000000, -0.0029892900000000, 0.0033339000000000 ] - [ -0.0002610300000000, -0.0035491500000000, 0.0001162100000000 ] - [ 0.0000311000000000, 0.0017102500000000, 0.0000201600000000 ] - [ 0.0004734800000000, -0.0010866400000000, 0.0002187900000000 ] - [ -0.0005605700000000, -0.0005392700000000, -0.0004543600000000 ] - [ 0.0033522600000000, -0.0029699700000000, 0.0000350200000000 ] - [ 0.0030768500000000, 0.0006101500000000, 0.0035273700000000 ] - [ -0.0001113300000000, -0.0035617500000000, 0.0002328300000000 ] - [ -0.0009230300000000, -0.0017347800000000, -0.0004332800000000 ] - [ -0.0003458000000000, 0.0000138700000000, 0.0003442400000000 ] - [ 0.0001113300000000, -0.0035617500000000, -0.0002328300000000 ] - [ 0.0009230300000000, -0.0017347800000000, 0.0004332800000000 ] - [ 0.0002542100000000, 0.0143450100000000, 0.0001248900000000 ] - [ -0.0012379000000000, 0.0011691600000000, -0.0000846600000000 ] - [ 0.0001222100000000, -0.0010540300000000, 0.0000621300000000 ] - [ -0.0019279800000000, 0.0043072400000000, 0.0033836000000000 ] - [ 0.0012379000000000, 0.0011691600000000, 0.0000846600000000 ] - [ -0.0004749500000000, -0.0011272200000000, -0.0000622200000000 ] - [ -0.0005222700000000, 0.0003633800000000, -0.0016203000000000 ] - [ -0.0001911500000000, -0.0003998100000000, 0.0001542600000000 ] - [ 0.0008604200000000, 0.0000284800000000, -0.0009137400000000 ] - [ 0.0001911500000000, -0.0003998100000000, -0.0001542600000000 ] - [ 0.0022541000000000, -0.0026929000000000, -0.0011518100000000 ] - [ 0.0016053600000000, 0.0003501200000000, 0.0004977900000000 ] - [ 0.0000733800000000, -0.0010728000000000, 0.0001040700000000 ] - [ -0.0022541000000000, -0.0026929000000000, 0.0011518100000000 ] - [ -0.0016053600000000, 0.0003501200000000, -0.0004977900000000 ] - [ 0.0034253100000000, 0.0043298700000000, -0.0019187100000000 ] - [ 0.0000296600000000, 0.0143355600000000, 0.0002871400000000 ] - [ -0.0005142700000000, -0.0012729200000000, 0.0005550200000000 ] - [ 0.0025272500000000, 0.0177220300000000, -0.0000755000000000 ] - [ 0.0001487200000000, -0.0003727300000000, -0.0001777000000000 ] - [ -0.0000466200000000, 0.0017495800000000, -0.0000280700000000 ] - [ 0.0000858500000000, -0.0002985000000000, 0.0002656800000000 ] - [ 0.0005749100000000, -0.0012796000000000, -0.0004965200000000 ] - [ -0.0008604200000000, 0.0000284800000000, 0.0009137400000000 ] - [ -0.0000725200000000, 0.0011985300000000, -0.0012328400000000 ] - [ 0.0001631300000000, 0.0003377500000000, 0.0002088600000000 ] - [ 0.0003171300000000, 0.0000087600000000, -0.0003401900000000 ] - [ 0.0035224200000000, 0.0005893500000000, 0.0030863900000000 ] - [ -0.0001631300000000, 0.0003377500000000, -0.0002088600000000 ] - [ -0.0001896100000000, 0.0003180500000000, -0.0001548900000000 ] - [ 0.0002610300000000, -0.0035491500000000, -0.0001162100000000 ] - [ 0.0000466200000000, 0.0017495800000000, 0.0000280700000000 ] - [ -0.0011232400000000, 0.0013178900000000, -0.0007965300000000 ] - [ 0.0038277200000000, -0.0076682300000000, 0.0016067100000000 ] - [ 0.0011232400000000, 0.0013178900000000, 0.0007965300000000 ] - [ -0.0004774100000000, -0.0005256000000000, -0.0005824800000000 ] - [ -0.0003171300000000, 0.0000087600000000, 0.0003401900000000 ] - [ 0.0003870800000000, 0.0013446100000000, -0.0002871800000000 ] - [ -0.0004734800000000, -0.0010866400000000, -0.0002187900000000 ] - [ -0.0000311000000000, 0.0017102500000000, -0.0000201600000000 ] - [ -0.0030768500000000, 0.0006101500000000, -0.0035273700000000 ] - [ 0.0003458000000000, 0.0000138700000000, -0.0003442400000000 ] - [ 0.0005605700000000, -0.0005392700000000, 0.0004543600000000 ] - [ 0.0002837400000000, 0.0013298500000000, -0.0004133800000000 ] - [ -0.0007595700000000, 0.0013329400000000, -0.0011287700000000 ] - [ -0.0033522600000000, -0.0029699700000000, -0.0000350200000000 ] - [ -0.0002837400000000, 0.0013298500000000, 0.0004133800000000 ] - [ 0.0007595700000000, 0.0013329400000000, 0.0011287700000000 ] - [ -0.0001222100000000, -0.0010540300000000, -0.0000621300000000 ] - [ 0.0000000000000000, 0.0000531200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019424800000000, 0.0000000000000000 ] - [ 0.0003294000000000, 0.0007647400000000, 0.0004828300000000 ] - [ 0.0011670600000000, -0.0003346300000000, -0.0010421700000000 ] - [ -0.0003294000000000, 0.0007647400000000, -0.0004828300000000 ] - [ -0.0007357000000000, 0.0037986000000000, 0.0013442800000000 ] - [ 0.0000000000000000, 0.0019410300000000, 0.0000000000000000 ] - [ 0.0004764400000000, 0.0007702900000000, 0.0003292500000000 ] - [ -0.0018320900000000, -0.0011803900000000, -0.0056800300000000 ] - [ 0.0013500600000000, 0.0037935600000000, -0.0007438000000000 ] - [ -0.0013500600000000, 0.0037935600000000, 0.0007438000000000 ] - [ 0.0000000000000000, 0.0430467200000000, 0.0000000000000000 ] - [ -0.0002233200000000, 0.0035606600000000, 0.0033550800000000 ] - [ 0.0005081600000000, -0.0009448000000000, -0.0000574200000000 ] - [ -0.0189317000000000, -0.0075063100000000, -0.0045452800000000 ] - [ 0.0004536100000000, 0.0009386200000000, 0.0000021700000000 ] - [ -0.0000021100000000, 0.0009343100000000, -0.0004550500000000 ] - [ 0.0045084800000000, -0.0073992400000000, 0.0188338500000000 ] - [ 0.0002233200000000, 0.0035606600000000, -0.0033550800000000 ] - [ -0.0005081600000000, -0.0009448000000000, 0.0000574200000000 ] - [ 0.0000000000000000, 0.0424107400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021727700000000, 0.0000000000000000 ] - [ 0.0056820900000000, -0.0010973800000000, 0.0018619500000000 ] - [ 0.0007357000000000, 0.0037986000000000, -0.0013442800000000 ] - [ -0.0056820900000000, -0.0010973800000000, -0.0018619500000000 ] - [ -0.0011670600000000, -0.0003346300000000, 0.0010421700000000 ] - [ 0.0000000000000000, -0.0021703300000000, 0.0000000000000000 ] - [ 0.0018320900000000, -0.0011803900000000, 0.0056800300000000 ] - [ -0.0004764400000000, 0.0007702900000000, -0.0003292500000000 ] - [ 0.0010415000000000, -0.0003330800000000, -0.0011660400000000 ] - [ -0.0010415000000000, -0.0003330800000000, 0.0011660400000000 ] - [ 0.0000000000000000, 0.0000604500000000, 0.0000000000000000 ] - [ -0.0000503900000000, -0.0009392000000000, 0.0005110900000000 ] - [ 0.0033198600000000, 0.0035686200000000, -0.0002153000000000 ] - [ -0.0004536100000000, 0.0009386200000000, -0.0000021700000000 ] - [ 0.0189317000000000, -0.0075063100000000, 0.0045452800000000 ] - [ -0.0045084800000000, -0.0073992400000000, -0.0188338500000000 ] - [ 0.0000021100000000, 0.0009343100000000, 0.0004550500000000 ] - [ 0.0000503900000000, -0.0009392000000000, -0.0005110900000000 ] - [ -0.0033198600000000, 0.0035686200000000, 0.0002153000000000 ] - [ 0.0000000000000000, -0.1711171300000000, 0.0000000000000000 ] - [ 0.0034817900000000, -0.0035813600000000, -0.0136171600000000 ] - [ -0.0034817900000000, -0.0035813600000000, 0.0136171600000000 ] - [ -0.0135911600000000, -0.0035198100000000, 0.0035136400000000 ] - [ 0.0006319700000000, 0.0016594200000000, -0.0010607600000000 ] - [ 0.0000000000000000, 0.0005132600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005000900000000, 0.0000000000000000 ] - [ 0.0014243000000000, 0.0039615500000000, 0.0024295600000000 ] - [ -0.0014243000000000, 0.0039615500000000, -0.0024295600000000 ] - [ 0.0007725000000000, -0.0018798900000000, 0.0014331100000000 ] - [ -0.0024550500000000, 0.0039594000000000, -0.0014351100000000 ] - [ 0.0000000000000000, 0.0108452000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011181100000000, 0.0000000000000000 ] - [ 0.0010553300000000, 0.0016637100000000, -0.0006322600000000 ] - [ -0.0010553300000000, 0.0016637100000000, 0.0006322600000000 ] - [ -0.0006319700000000, 0.0016594200000000, 0.0010607600000000 ] - [ 0.0135911600000000, -0.0035198100000000, -0.0035136400000000 ] - [ 0.0000000000000000, 0.0005232100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005146300000000, 0.0000000000000000 ] - [ 0.0014268300000000, -0.0018951200000000, 0.0007719400000000 ] - [ -0.0014268300000000, -0.0018951200000000, -0.0007719400000000 ] - [ 0.0024550500000000, 0.0039594000000000, 0.0014351100000000 ] - [ -0.0007725000000000, -0.0018798900000000, -0.0014331100000000 ] - [ 0.0000000000000000, -0.0012355900000000, 0.0000000000000000 ]