# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0c27f45a-c2a7-4598-b5b4-a49cb7925e1e/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 Ba2GeO4 / Pnma (62) / materials id 752410](https://mdr.nims.go.jp/datasets/3be22f48-c945-4218-9cb1-54353fe8a0f5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.669644220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.788232830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.589167610000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.716152770000000, 0.250000000000000, 0.986418620000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.216152770000000, 0.250000000000000, 0.513581380000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.783847230000000, 0.750000000000000, 0.486418620000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.283847230000000, 0.750000000000000, 0.013581380000000 ] mass: 137.327000 - symbol: Ge # 9 coordinates: [ 0.600014300000000, 0.750000000000000, 0.933697820000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.100014300000000, 0.750000000000000, 0.566302180000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.899985700000000, 0.250000000000000, 0.433697820000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.399985700000000, 0.250000000000000, 0.066302180000000 ] mass: 72.640000 - symbol: O # 13 coordinates: [ 0.469165630000000, 0.750000000000000, 0.810774960000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.664493830000000, 0.932709240000000, 0.808184980000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.664493830000000, 0.567290760000000, 0.808184980000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.905783540000000, 0.250000000000000, 0.749095340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.405783540000000, 0.250000000000000, 0.750904660000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.164493830000000, 0.932709240000000, 0.691815020000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.164493830000000, 0.567290760000000, 0.691815020000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.969165630000000, 0.750000000000000, 0.689225040000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.030834370000000, 0.250000000000000, 0.310774960000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.835506170000000, 0.432709240000000, 0.308184980000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.835506170000000, 0.067290760000000, 0.308184980000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.594216460000000, 0.750000000000000, 0.249095340000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.094216460000000, 0.750000000000000, 0.250904660000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.335506170000000, 0.432709240000000, 0.191815020000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.335506170000000, 0.067290760000000, 0.191815020000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.530834370000000, 0.250000000000000, 0.189225040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.078928814624599, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128398832164857, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178917518632081 ] # c*unit_cell: lattice: - [ 12.669644220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.788232830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.589167610000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.716152770000000, 0.250000000000000, 0.986418620000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.216152770000000, 0.250000000000000, 0.513581380000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.783847230000000, 0.750000000000000, 0.486418620000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.283847230000000, 0.750000000000000, 0.013581380000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.600014300000000, 0.750000000000000, 0.933697820000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.100014300000000, 0.750000000000000, 0.566302180000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.899985700000000, 0.250000000000000, 0.433697820000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.399985700000000, 0.250000000000000, 0.066302180000000 ] mass: 72.640000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.469165630000000, 0.750000000000000, 0.810774960000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.664493830000000, 0.932709240000000, 0.808184980000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.664493830000000, 0.567290760000000, 0.808184980000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.905783540000000, 0.250000000000000, 0.749095340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.405783540000000, 0.250000000000000, 0.750904660000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.164493830000000, 0.932709240000000, 0.691815020000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.164493830000000, 0.567290760000000, 0.691815020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.969165630000000, 0.750000000000000, 0.689225040000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.030834370000000, 0.250000000000000, 0.310774960000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.835506170000000, 0.432709240000000, 0.308184980000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.835506170000000, 0.067290760000000, 0.308184980000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.594216460000000, 0.750000000000000, 0.249095340000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.094216460000000, 0.750000000000000, 0.250904660000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.335506170000000, 0.432709240000000, 0.191815020000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.335506170000000, 0.067290760000000, 0.191815020000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.530834370000000, 0.250000000000000, 0.189225040000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 12.669644220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.576465660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.178335219999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.716152770000000, 0.125000000000000, 0.493209310000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.716152770000000, 0.625000000000000, 0.493209310000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.716152770000000, 0.125000000000000, 0.993209310000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.716152770000000, 0.625000000000000, 0.993209310000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.216152770000000, 0.125000000000000, 0.256790690000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.216152770000000, 0.625000000000000, 0.256790690000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.216152770000000, 0.125000000000000, 0.756790690000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.216152770000000, 0.625000000000000, 0.756790690000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.783847230000000, 0.375000000000000, 0.243209310000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.783847230000000, 0.875000000000000, 0.243209310000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.783847230000000, 0.375000000000000, 0.743209310000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.783847230000000, 0.875000000000000, 0.743209310000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.283847230000000, 0.375000000000000, 0.006790690000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.283847230000000, 0.875000000000000, 0.006790690000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.283847230000000, 0.375000000000000, 0.506790690000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.283847230000000, 0.875000000000000, 0.506790690000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ge # 33 coordinates: [ 0.600014300000000, 0.375000000000000, 0.466848910000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.600014300000000, 0.875000000000000, 0.466848910000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.600014300000000, 0.375000000000000, 0.966848910000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.600014300000000, 0.875000000000000, 0.966848910000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.100014300000000, 0.375000000000000, 0.283151090000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.100014300000000, 0.875000000000000, 0.283151090000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.100014300000000, 0.375000000000000, 0.783151090000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.100014300000000, 0.875000000000000, 0.783151090000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.899985700000000, 0.125000000000000, 0.216848910000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.899985700000000, 0.625000000000000, 0.216848910000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.899985700000000, 0.125000000000000, 0.716848910000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 44 coordinates: [ 0.899985700000000, 0.625000000000000, 0.716848910000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 45 coordinates: [ 0.399985700000000, 0.125000000000000, 0.033151090000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 46 coordinates: [ 0.399985700000000, 0.625000000000000, 0.033151090000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 47 coordinates: [ 0.399985700000000, 0.125000000000000, 0.533151090000000 ] mass: 72.640000 reduced_to: 45 - symbol: Ge # 48 coordinates: [ 0.399985700000000, 0.625000000000000, 0.533151090000000 ] mass: 72.640000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.469165630000000, 0.375000000000000, 0.405387480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.469165630000000, 0.875000000000000, 0.405387480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.469165630000000, 0.375000000000000, 0.905387480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.469165630000000, 0.875000000000000, 0.905387480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.664493830000000, 0.466354620000000, 0.404092490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.664493830000000, 0.966354620000000, 0.404092490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.664493830000000, 0.466354620000000, 0.904092490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.664493830000000, 0.966354620000000, 0.904092490000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.664493830000000, 0.283645380000000, 0.404092490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.664493830000000, 0.783645380000000, 0.404092490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.664493830000000, 0.283645380000000, 0.904092490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.664493830000000, 0.783645380000000, 0.904092490000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.905783540000000, 0.125000000000000, 0.374547670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.905783540000000, 0.625000000000000, 0.374547670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.905783540000000, 0.125000000000000, 0.874547670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.905783540000000, 0.625000000000000, 0.874547670000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.405783540000000, 0.125000000000000, 0.375452330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.405783540000000, 0.625000000000000, 0.375452330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.405783540000000, 0.125000000000000, 0.875452330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.405783540000000, 0.625000000000000, 0.875452330000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.164493830000000, 0.466354620000000, 0.345907510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.164493830000000, 0.966354620000000, 0.345907510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.164493830000000, 0.466354620000000, 0.845907510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.164493830000000, 0.966354620000000, 0.845907510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.164493830000000, 0.283645380000000, 0.345907510000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.164493830000000, 0.783645380000000, 0.345907510000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.164493830000000, 0.283645380000000, 0.845907510000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.164493830000000, 0.783645380000000, 0.845907510000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.969165630000000, 0.375000000000000, 0.344612520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.969165630000000, 0.875000000000000, 0.344612520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.969165630000000, 0.375000000000000, 0.844612520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.969165630000000, 0.875000000000000, 0.844612520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.030834370000000, 0.125000000000000, 0.155387480000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.030834370000000, 0.625000000000000, 0.155387480000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.030834370000000, 0.125000000000000, 0.655387480000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.030834370000000, 0.625000000000000, 0.655387480000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.835506170000000, 0.216354620000000, 0.154092490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.835506170000000, 0.716354620000000, 0.154092490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.835506170000000, 0.216354620000000, 0.654092490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.835506170000000, 0.716354620000000, 0.654092490000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.835506170000000, 0.033645380000000, 0.154092490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.835506170000000, 0.533645380000000, 0.154092490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.835506170000000, 0.033645380000000, 0.654092490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.835506170000000, 0.533645380000000, 0.654092490000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.594216460000000, 0.375000000000000, 0.124547670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.594216460000000, 0.875000000000000, 0.124547670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.594216460000000, 0.375000000000000, 0.624547670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.594216460000000, 0.875000000000000, 0.624547670000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.094216460000000, 0.375000000000000, 0.125452330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.094216460000000, 0.875000000000000, 0.125452330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.094216460000000, 0.375000000000000, 0.625452330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.094216460000000, 0.875000000000000, 0.625452330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.335506170000000, 0.216354620000000, 0.095907510000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.335506170000000, 0.716354620000000, 0.095907510000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.335506170000000, 0.216354620000000, 0.595907510000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.335506170000000, 0.716354620000000, 0.595907510000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.335506170000000, 0.033645380000000, 0.095907510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.335506170000000, 0.533645380000000, 0.095907510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.335506170000000, 0.033645380000000, 0.595907510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.335506170000000, 0.533645380000000, 0.595907510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.530834370000000, 0.125000000000000, 0.094612520000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.530834370000000, 0.625000000000000, 0.094612520000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.530834370000000, 0.125000000000000, 0.594612520000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.530834370000000, 0.625000000000000, 0.594612520000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.236934780000000, -0.546439530000000, -0.182745410000000 ] - [ -0.599616820000000, 2.819850250000000, 0.429946990000000 ] - [ -0.037634160000000, 0.174220380000000, 2.930211720000000 ]- # 2 (Ba) - [ 2.236934780000000, 0.546439530000000, -0.182745410000000 ] - [ 0.599616820000000, 2.819850250000000, -0.429946990000000 ] - [ -0.037634160000000, -0.174220380000000, 2.930211720000000 ]- # 3 (Ba) - [ 3.025610460000000, 0.000000000000000, 0.003574640000000 ] - [ 0.000000000000000, 2.675618310000000, 0.000000000000000 ] - [ -0.091024550000000, 0.000000000000000, 2.170630930000000 ]- # 4 (Ba) - [ 3.025610460000000, 0.000000000000000, -0.003574640000000 ] - [ 0.000000000000000, 2.675618310000000, 0.000000000000000 ] - [ 0.091024550000000, 0.000000000000000, 2.170630930000000 ]- # 5 (Ba) - [ 2.236934780000000, -0.546439530000000, 0.182745410000000 ] - [ -0.599616820000000, 2.819850250000000, -0.429946990000000 ] - [ 0.037634160000000, -0.174220380000000, 2.930211720000000 ]- # 6 (Ba) - [ 2.236934780000000, 0.546439530000000, 0.182745410000000 ] - [ 0.599616820000000, 2.819850250000000, 0.429946990000000 ] - [ 0.037634160000000, 0.174220380000000, 2.930211720000000 ]- # 7 (Ba) - [ 3.025610460000000, 0.000000000000000, -0.003574640000000 ] - [ 0.000000000000000, 2.675618310000000, 0.000000000000000 ] - [ 0.091024550000000, 0.000000000000000, 2.170630930000000 ]- # 8 (Ba) - [ 3.025610460000000, 0.000000000000000, 0.003574640000000 ] - [ 0.000000000000000, 2.675618310000000, 0.000000000000000 ] - [ -0.091024550000000, 0.000000000000000, 2.170630930000000 ]- # 9 (Ge) - [ 2.664517500000000, 0.000000000000000, -0.080885530000000 ] - [ 0.000000000000000, 2.711252620000000, 0.000000000000000 ] - [ 0.026027030000000, 0.000000000000000, 3.260596730000000 ]- # 10 (Ge) - [ 2.664517500000000, 0.000000000000000, 0.080885530000000 ] - [ 0.000000000000000, 2.711252620000000, 0.000000000000000 ] - [ -0.026027030000000, 0.000000000000000, 3.260596730000001 ]- # 11 (Ge) - [ 2.664517500000000, 0.000000000000000, 0.080885530000000 ] - [ 0.000000000000000, 2.711252620000000, 0.000000000000000 ] - [ -0.026027030000000, 0.000000000000000, 3.260596730000001 ]- # 12 (Ge) - [ 2.664517500000000, 0.000000000000000, -0.080885530000000 ] - [ 0.000000000000000, 2.711252620000000, 0.000000000000000 ] - [ 0.026027030000000, 0.000000000000000, 3.260596730000001 ]- # 13 (O) - [ -2.572735060000000, 0.000000000000000, -0.090651460000000 ] - [ 0.000000000000000, -1.828276520000000, 0.000000000000000 ] - [ -0.043647210000000, 0.000000000000000, -1.969160240000000 ]- # 14 (O) - [ -1.832593250000000, -0.300652720000000, 0.140305900000000 ] - [ -0.213379090000000, -2.359323010000000, 0.065251380000000 ] - [ 0.057276010000000, 0.034414140000000, -1.782877760000000 ]- # 15 (O) - [ -1.832593250000000, 0.300652720000000, 0.140305900000000 ] - [ 0.213379090000000, -2.359323010000000, -0.065251380000000 ] - [ 0.057276010000000, -0.034414140000000, -1.782877760000001 ]- # 16 (O) - [ -1.689141180000000, 0.000000000000000, -0.082409650000000 ] - [ 0.000000000000000, -1.659798650000000, 0.000000000000000 ] - [ -0.130945880000000, 0.000000000000000, -2.826523630000000 ]- # 17 (O) - [ -1.689141180000000, 0.000000000000000, 0.082409650000000 ] - [ 0.000000000000000, -1.659798650000000, 0.000000000000000 ] - [ 0.130945880000000, 0.000000000000000, -2.826523630000000 ]- # 18 (O) - [ -1.832593250000000, -0.300652720000000, -0.140305900000000 ] - [ -0.213379090000000, -2.359323010000000, -0.065251380000000 ] - [ -0.057276010000000, -0.034414140000000, -1.782877760000001 ]- # 19 (O) - [ -1.832593250000000, 0.300652720000000, -0.140305900000000 ] - [ 0.213379090000000, -2.359323010000000, 0.065251380000000 ] - [ -0.057276010000000, 0.034414140000000, -1.782877760000001 ]- # 20 (O) - [ -2.572735060000000, 0.000000000000000, 0.090651460000000 ] - [ 0.000000000000000, -1.828276520000000, 0.000000000000000 ] - [ 0.043647210000000, 0.000000000000000, -1.969160240000000 ]- # 21 (O) - [ -2.572735060000000, 0.000000000000000, 0.090651460000000 ] - [ 0.000000000000000, -1.828276520000000, 0.000000000000000 ] - [ 0.043647210000000, 0.000000000000000, -1.969160240000000 ]- # 22 (O) - [ -1.832593250000000, 0.300652720000000, -0.140305900000000 ] - [ 0.213379090000000, -2.359323010000000, 0.065251380000000 ] - [ -0.057276010000000, 0.034414140000000, -1.782877760000001 ]- # 23 (O) - [ -1.832593250000000, -0.300652720000000, -0.140305900000000 ] - [ -0.213379090000000, -2.359323010000000, -0.065251380000000 ] - [ -0.057276010000000, -0.034414140000000, -1.782877760000001 ]- # 24 (O) - [ -1.689141180000000, 0.000000000000000, 0.082409650000000 ] - [ 0.000000000000000, -1.659798650000000, 0.000000000000000 ] - [ 0.130945880000000, 0.000000000000000, -2.826523630000000 ]- # 25 (O) - [ -1.689141180000000, 0.000000000000000, -0.082409650000000 ] - [ 0.000000000000000, -1.659798650000000, 0.000000000000000 ] - [ -0.130945880000000, 0.000000000000000, -2.826523630000000 ]- # 26 (O) - [ -1.832593250000000, 0.300652720000000, 0.140305900000000 ] - [ 0.213379090000000, -2.359323010000000, -0.065251380000000 ] - [ 0.057276010000000, -0.034414140000000, -1.782877760000001 ]- # 27 (O) - [ -1.832593250000000, -0.300652720000000, 0.140305900000000 ] - [ -0.213379090000000, -2.359323010000000, 0.065251380000000 ] - [ 0.057276010000000, 0.034414140000000, -1.782877760000001 ]- # 28 (O) - [ -2.572735060000000, 0.000000000000000, -0.090651460000000 ] - [ 0.000000000000000, -1.828276520000000, 0.000000000000000 ] - [ -0.043647210000000, 0.000000000000000, -1.969160240000000 ]dielectric_constant: - [ 3.261244880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.291766890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.328429810000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0392136200000000, 0.0194522100000000, 0.0041431300000000 ] - [ -0.0002434100000000, -0.0005655100000000, 0.0000150100000000 ] - [ -0.0025420900000000, 0.0019255500000000, 0.0001164900000000 ] - [ -0.0001931800000000, -0.0004470300000000, -0.0000748600000000 ] - [ -0.0041236500000000, -0.0018096300000000, -0.0004727700000000 ] - [ -0.0041262200000000, -0.0017447800000000, -0.0004728600000000 ] - [ -0.0010961500000000, -0.0007056900000000, 0.0001129900000000 ] - [ -0.0010943000000000, -0.0007017600000000, 0.0001114800000000 ] - [ 0.0019322000000000, -0.0003420700000000, 0.0009212800000000 ] - [ 0.0005470600000000, 0.0000878300000000, 0.0010949000000000 ] - [ 0.0107381200000000, -0.0063602000000000, 0.0014325900000000 ] - [ 0.0005656900000000, 0.0002449200000000, 0.0011272100000000 ] - [ 0.0016248900000000, 0.0034401800000000, 0.0020832500000000 ] - [ 0.0006984800000000, -0.0010325000000000, -0.0010337100000000 ] - [ 0.0021816800000000, 0.0048118700000000, -0.0053152300000000 ] - [ 0.0008203300000000, -0.0010775900000000, -0.0015075900000000 ] - [ 0.0023541400000000, -0.0003110300000000, 0.0003364600000000 ] - [ 0.0003813400000000, -0.0003378400000000, 0.0000932300000000 ] - [ 0.0023503600000000, -0.0003080200000000, 0.0003252400000000 ] - [ 0.0003817600000000, -0.0003384000000000, 0.0000930100000000 ] - [ 0.0009855400000000, 0.0002121100000000, 0.0000445600000000 ] - [ 0.0010737700000000, 0.0003276800000000, 0.0002187300000000 ] - [ 0.0010743200000000, 0.0003318300000000, 0.0002154800000000 ] - [ 0.0009839200000000, 0.0002067500000000, 0.0000399700000000 ] - [ -0.0003878500000000, -0.0010782000000000, 0.0008502100000000 ] - [ 0.0009823300000000, 0.0047925700000000, -0.0029397200000000 ] - [ -0.0005080200000000, -0.0010335800000000, 0.0013239000000000 ] - [ 0.0004322400000000, 0.0034280000000000, 0.0044286700000000 ] - [ -0.0006522500000000, 0.0002463000000000, -0.0012315300000000 ] - [ 0.0095963900000000, -0.0064300200000000, -0.0009214700000000 ] - [ -0.0006677400000000, 0.0000882300000000, -0.0012629300000000 ] - [ 0.0007131600000000, -0.0003441200000000, -0.0014355400000000 ] - [ -0.0000476900000000, -0.0003669300000000, 0.0008976900000000 ] - [ 0.0006994600000000, 0.0004257500000000, 0.0009203400000000 ] - [ 0.0003345800000000, -0.0008977600000000, 0.0006887300000000 ] - [ 0.0031586200000000, 0.0027675800000000, 0.0005894400000000 ] - [ -0.0012804300000000, -0.0001035600000000, -0.0012768300000000 ] - [ -0.0025257000000000, -0.0017127900000000, 0.0073013700000000 ] - [ -0.0015640800000000, 0.0000387200000000, -0.0012220300000000 ] - [ -0.0073921400000000, -0.0108786500000000, -0.0097805100000000 ] - [ -0.0061545100000000, -0.0108635500000000, -0.0077864600000000 ] - [ -0.0003961400000000, 0.0000398900000000, 0.0007644400000000 ] - [ -0.0013455500000000, -0.0017129800000000, 0.0093007300000000 ] - [ -0.0001221500000000, -0.0001047600000000, 0.0007097900000000 ] - [ 0.0043121100000000, 0.0027942500000000, -0.0013987400000000 ] - [ 0.0014847200000000, -0.0009020100000000, -0.0012953500000000 ] - [ 0.0018485000000000, 0.0004269300000000, -0.0010591900000000 ] - [ 0.0011000900000000, -0.0003663000000000, -0.0010824900000000 ] - [ 0.0003487100000000, 0.0000660400000000, -0.0000190900000000 ] - [ -0.0005289600000000, -0.0000467900000000, -0.0000549700000000 ] - [ 0.0000928900000000, 0.0001324800000000, -0.0000496500000000 ] - [ -0.0029650700000000, -0.0004327600000000, 0.0002857500000000 ] - [ -0.0006555100000000, 0.0008355500000000, -0.0006507600000000 ] - [ -0.0016548800000000, 0.0001613100000000, -0.0003099900000000 ] - [ -0.0006215400000000, 0.0010460300000000, -0.0007591800000000 ] - [ -0.0049762500000000, -0.0015412600000000, -0.0017847000000000 ] - [ -0.0009754800000000, -0.0000906700000000, -0.0007139000000000 ] - [ -0.0011718900000000, -0.0011306900000000, -0.0002572000000000 ] - [ -0.0013889300000000, 0.0010084000000000, -0.0010693200000000 ] - [ -0.0013685900000000, -0.0016694200000000, -0.0009468000000000 ] - [ 0.0014147100000000, 0.0010096100000000, 0.0020063500000000 ] - [ -0.0000516400000000, 0.0002288700000000, -0.0004074800000000 ] - [ 0.0045885800000000, -0.0030700100000000, 0.0003811200000000 ] - [ 0.0000543700000000, 0.0004307200000000, -0.0003821400000000 ] - [ -0.0011523000000000, -0.0001756000000000, 0.0006882700000000 ] - [ -0.0007872800000000, 0.0001145400000000, 0.0007259400000000 ] - [ -0.0020792900000000, -0.0006272900000000, 0.0010865400000000 ] - [ -0.0008980500000000, 0.0002392300000000, 0.0008640500000000 ] - [ -0.0001458400000000, 0.0008742900000000, 0.0008123800000000 ] - [ -0.0002116000000000, 0.0000076700000000, -0.0019948700000000 ] - [ -0.0000883900000000, 0.0008023800000000, 0.0007770400000000 ] - [ 0.0074060200000000, 0.0010660400000000, -0.0006471500000000 ] - [ 0.0001810700000000, -0.0009725000000000, 0.0005606700000000 ] - [ -0.0004860400000000, 0.0006107200000000, -0.0007869600000000 ] - [ 0.0005056000000000, -0.0014359800000000, 0.0005376100000000 ] - [ 0.0007246300000000, 0.0027619900000000, 0.0014764700000000 ] - [ 0.0012603000000000, 0.0003829000000000, 0.0000224300000000 ] - [ 0.0041747100000000, -0.0007493800000000, -0.0012022200000000 ] - [ 0.0014002300000000, 0.0005051200000000, -0.0001439400000000 ] - [ 0.0071851400000000, 0.0030917400000000, 0.0024172400000000 ] - [ 0.0056464200000000, 0.0030222800000000, 0.0024371700000000 ] - [ -0.0000715700000000, 0.0004999100000000, -0.0000731400000000 ] - [ 0.0027058200000000, -0.0007465800000000, -0.0011424300000000 ] - [ -0.0002135500000000, 0.0003823500000000, 0.0000897400000000 ] - [ 0.0015260100000000, 0.0038641500000000, -0.0000281500000000 ] - [ 0.0013210800000000, -0.0003290400000000, -0.0009563800000000 ] - [ 0.0003297400000000, 0.0017208400000000, -0.0022869200000000 ] - [ 0.0010000100000000, 0.0001363000000000, -0.0009352900000000 ] - [ 0.0078735300000000, 0.0000761600000000, -0.0018114100000000 ] - [ 0.0007318500000000, -0.0003051600000000, -0.0007185500000000 ] - [ 0.0006055800000000, -0.0010974100000000, -0.0034852700000000 ] - [ 0.0006750100000000, -0.0002328600000000, -0.0006832900000000 ] - [ -0.0000098800000000, 0.0002376000000000, -0.0003983300000000 ] - [ -0.0011882500000000, -0.0006211700000000, -0.0001836900000000 ] - [ 0.0001004500000000, 0.0001140400000000, -0.0005388300000000 ] - [ -0.0002645000000000, -0.0001740800000000, -0.0005762800000000 ] - [ 0.0009484600000000, 0.0004346500000000, 0.0008857000000000 ] - [ 0.0055156500000000, -0.0032000100000000, 0.0017473800000000 ] - [ 0.0008397500000000, 0.0002297800000000, 0.0008515800000000 ] - [ 0.0023123000000000, 0.0010107100000000, 0.0032697600000000 ] - [ -0.0005402500000000, -0.0005764900000000, 0.0005437400000000 ] - [ -0.0005697900000000, 0.0021324700000000, 0.0004242300000000 ] - [ -0.0003488500000000, -0.0000263400000000, 0.0012387700000000 ] - [ -0.0001515500000000, 0.0010180000000000, 0.0007823200000000 ] - [ -0.0041797900000000, -0.0026599000000000, -0.0003026600000000 ] - [ 0.0002015200000000, -0.0000612900000000, 0.0007366300000000 ] - [ -0.0008272400000000, -0.0009420000000000, 0.0011865400000000 ] - [ 0.0001728200000000, -0.0002646400000000, 0.0008423100000000 ] - [ -0.0044365800000000, -0.0004392800000000, 0.0002121800000000 ] - [ -0.0013780400000000, 0.0001342400000000, -0.0001149000000000 ] - [ -0.0020064300000000, -0.0000490400000000, -0.0001198000000000 ] - [ -0.0011281500000000, 0.0000666500000000, -0.0000847600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0194520300000000, -0.0894150200000000, -0.0220919200000000 ] - [ -0.0005652100000000, 0.0034845100000000, 0.0004783300000000 ] - [ 0.0019255500000000, -0.0049235200000000, 0.0001059100000000 ] - [ -0.0004468100000000, 0.0021532800000000, 0.0003087600000000 ] - [ 0.0017883200000000, 0.0173907700000000, -0.0015512600000000 ] - [ 0.0017665600000000, 0.0172184500000000, -0.0015380800000000 ] - [ 0.0007023400000000, 0.0013414700000000, 0.0001339300000000 ] - [ 0.0007053500000000, 0.0013505700000000, 0.0001345500000000 ] - [ -0.0010370900000000, -0.0009144400000000, 0.0014322400000000 ] - [ 0.0011106800000000, 0.0009989000000000, 0.0012986100000000 ] - [ -0.0077206500000000, 0.0001267900000000, 0.0010247900000000 ] - [ 0.0014856700000000, 0.0015138800000000, 0.0012220100000000 ] - [ 0.0059444100000000, -0.0015763200000000, 0.0024450300000000 ] - [ -0.0001220500000000, 0.0021341200000000, -0.0015861800000000 ] - [ 0.0039425600000000, -0.0025234100000000, -0.0030702200000000 ] - [ -0.0000544500000000, 0.0025145500000000, -0.0007155300000000 ] - [ -0.0003100200000000, -0.0017680000000000, 0.0003554200000000 ] - [ -0.0003375000000000, 0.0013232500000000, -0.0002156600000000 ] - [ -0.0003101000000000, -0.0017691400000000, 0.0003598400000000 ] - [ -0.0003376400000000, 0.0013235500000000, -0.0002164400000000 ] - [ -0.0002102700000000, 0.0003893600000000, 0.0003824500000000 ] - [ -0.0003300300000000, 0.0000381100000000, -0.0002856200000000 ] - [ -0.0003308700000000, 0.0000319600000000, -0.0002865500000000 ] - [ -0.0002092700000000, 0.0003944800000000, 0.0003824900000000 ] - [ -0.0012705500000000, 0.0025132400000000, 0.0016464000000000 ] - [ 0.0027357200000000, -0.0024894700000000, -0.0007220600000000 ] - [ -0.0013398000000000, 0.0021290600000000, 0.0007673800000000 ] - [ 0.0047287500000000, -0.0015531400000000, 0.0048049800000000 ] - [ 0.0002835700000000, 0.0015126000000000, -0.0011355600000000 ] - [ -0.0089145700000000, 0.0001626400000000, -0.0013359800000000 ] - [ -0.0000972000000000, 0.0009944400000000, -0.0010606700000000 ] - [ -0.0022504800000000, -0.0009103400000000, -0.0009261400000000 ] - [ -0.0008391000000000, 0.0011354200000000, 0.0010481000000000 ] - [ -0.0009335700000000, -0.0012400500000000, 0.0014808800000000 ] - [ -0.0010249100000000, 0.0017085100000000, 0.0010887100000000 ] - [ -0.0007220600000000, -0.0015704000000000, 0.0003405200000000 ] - [ -0.0001763900000000, 0.0020511000000000, 0.0002939100000000 ] - [ -0.0024766700000000, -0.0009030200000000, -0.0137817600000000 ] - [ 0.0002895600000000, 0.0023798700000000, -0.0016763800000000 ] - [ -0.0124803000000000, 0.0047778600000000, 0.0137497300000000 ] - [ -0.0113932000000000, 0.0047294200000000, 0.0158422600000000 ] - [ 0.0014393100000000, 0.0023738400000000, 0.0003125000000000 ] - [ -0.0013454600000000, -0.0009117700000000, -0.0118252000000000 ] - [ 0.0009791400000000, 0.0020547300000000, 0.0022600300000000 ] - [ 0.0004304000000000, -0.0015854200000000, -0.0016417700000000 ] - [ 0.0001301800000000, 0.0017121000000000, -0.0008883600000000 ] - [ 0.0002228600000000, -0.0012428600000000, -0.0004979800000000 ] - [ 0.0003207200000000, 0.0011369400000000, -0.0009311600000000 ] - [ 0.0008050700000000, -0.0006333800000000, 0.0001170300000000 ] - [ 0.0013585400000000, 0.0006576300000000, -0.0003497400000000 ] - [ 0.0008358700000000, -0.0007051800000000, 0.0002946500000000 ] - [ 0.0022912300000000, 0.0006653400000000, -0.0004320000000000 ] - [ -0.0003275300000000, -0.0006135300000000, -0.0008791800000000 ] - [ -0.0001530700000000, 0.0023268800000000, -0.0008173400000000 ] - [ -0.0004313200000000, -0.0009179200000000, -0.0007711000000000 ] - [ -0.0006092400000000, 0.0033865900000000, -0.0002983300000000 ] - [ 0.0001074400000000, -0.0013606100000000, -0.0010291100000000 ] - [ -0.0006618200000000, -0.0002542000000000, -0.0005550900000000 ] - [ 0.0005716500000000, -0.0021020700000000, -0.0005709400000000 ] - [ -0.0013329200000000, -0.0003686100000000, -0.0004871300000000 ] - [ 0.0005001400000000, 0.0006079200000000, -0.0051839200000000 ] - [ -0.0006882700000000, -0.0011145900000000, -0.0001338400000000 ] - [ -0.0042901900000000, 0.0094164200000000, -0.0028098100000000 ] - [ -0.0013282700000000, -0.0024754900000000, -0.0017167600000000 ] - [ -0.0010436600000000, 0.0006119600000000, -0.0000044300000000 ] - [ -0.0001262900000000, -0.0005980300000000, 0.0005902100000000 ] - [ -0.0005664800000000, 0.0008512800000000, 0.0010284900000000 ] - [ -0.0000716100000000, -0.0008021100000000, 0.0005042800000000 ] - [ -0.0007485700000000, -0.0012014500000000, 0.0003599900000000 ] - [ 0.0003165500000000, 0.0047942800000000, 0.0031240600000000 ] - [ -0.0008598600000000, -0.0014977000000000, 0.0006269900000000 ] - [ 0.0020961400000000, 0.0065375700000000, -0.0000787600000000 ] - [ -0.0010022200000000, -0.0017952700000000, 0.0002695400000000 ] - [ 0.0005919500000000, -0.0016583300000000, 0.0029902400000000 ] - [ -0.0017979900000000, -0.0023303000000000, 0.0021023800000000 ] - [ 0.0029503400000000, -0.0029806200000000, -0.0007116900000000 ] - [ 0.0006900900000000, -0.0013934600000000, -0.0004370200000000 ] - [ -0.0013303100000000, 0.0012537400000000, 0.0036596400000000 ] - [ 0.0004777100000000, -0.0028426700000000, 0.0013093700000000 ] - [ 0.0029129200000000, 0.0115290300000000, 0.0069993500000000 ] - [ 0.0015327000000000, 0.0120097700000000, 0.0076169100000000 ] - [ -0.0010013200000000, -0.0028318500000000, 0.0013632900000000 ] - [ -0.0028102000000000, 0.0012626500000000, 0.0037368200000000 ] - [ -0.0007869100000000, -0.0013962000000000, -0.0003619000000000 ] - [ 0.0037938000000000, -0.0018595200000000, -0.0022283600000000 ] - [ -0.0009640800000000, -0.0012186400000000, 0.0005973300000000 ] - [ 0.0014135900000000, -0.0005362800000000, 0.0014865600000000 ] - [ -0.0001755600000000, -0.0006973600000000, -0.0012200400000000 ] - [ 0.0029315600000000, 0.0054595400000000, -0.0015604200000000 ] - [ -0.0000257400000000, -0.0025937900000000, -0.0008637300000000 ] - [ 0.0011442600000000, 0.0036968800000000, 0.0016309300000000 ] - [ 0.0000777600000000, -0.0023093600000000, -0.0011294300000000 ] - [ 0.0008182700000000, -0.0008003800000000, -0.0007630200000000 ] - [ 0.0003186700000000, 0.0008458300000000, -0.0002328800000000 ] - [ 0.0007636700000000, -0.0005953700000000, -0.0006843900000000 ] - [ -0.0001559400000000, 0.0006091300000000, -0.0012731200000000 ] - [ -0.0004489100000000, -0.0024838500000000, -0.0004628200000000 ] - [ -0.0031075400000000, 0.0090446900000000, -0.0011914900000000 ] - [ 0.0001996500000000, -0.0011120400000000, 0.0011423500000000 ] - [ 0.0013873000000000, 0.0005988700000000, -0.0039161300000000 ] - [ -0.0005128700000000, 0.0007485200000000, 0.0010061800000000 ] - [ 0.0013956700000000, -0.0010025900000000, 0.0009206000000000 ] - [ 0.0001632900000000, 0.0008577600000000, 0.0009369000000000 ] - [ 0.0009267200000000, -0.0002501500000000, 0.0004670300000000 ] - [ 0.0002270500000000, 0.0022798500000000, 0.0012008100000000 ] - [ 0.0003946700000000, -0.0020217100000000, 0.0007206200000000 ] - [ 0.0006741400000000, 0.0012242700000000, 0.0006733500000000 ] - [ 0.0005022100000000, -0.0017123400000000, 0.0006122100000000 ] - [ 0.0008188800000000, 0.0006711600000000, -0.0005006800000000 ] - [ -0.0006360300000000, -0.0007076400000000, 0.0002229600000000 ] - [ -0.0001217600000000, 0.0006600100000000, -0.0004209200000000 ] - [ -0.0006704600000000, -0.0006364800000000, 0.0000451500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0041400400000000, -0.0220926600000000, -0.0641671200000000 ] - [ 0.0000155300000000, 0.0004785000000000, -0.0004759300000000 ] - [ 0.0001161400000000, 0.0001059700000000, 0.0075182700000000 ] - [ -0.0000745000000000, 0.0003082800000000, 0.0005624900000000 ] - [ -0.0004737000000000, 0.0015087000000000, -0.0072565200000000 ] - [ -0.0004725400000000, 0.0015803900000000, -0.0072498800000000 ] - [ 0.0001133400000000, -0.0001280200000000, 0.0030260400000000 ] - [ 0.0001119400000000, -0.0001391700000000, 0.0030303100000000 ] - [ 0.0003465500000000, -0.0001403900000000, 0.0036599000000000 ] - [ 0.0007747100000000, 0.0000552700000000, 0.0016907300000000 ] - [ 0.0006409000000000, 0.0005019300000000, -0.0040421600000000 ] - [ 0.0006080500000000, 0.0003045400000000, 0.0006645800000000 ] - [ 0.0072495600000000, 0.0029055600000000, 0.0021434800000000 ] - [ 0.0009053200000000, -0.0005513500000000, -0.0013958400000000 ] - [ -0.0043768200000000, -0.0048697500000000, 0.0013367700000000 ] - [ 0.0001290300000000, 0.0012985500000000, -0.0007387400000000 ] - [ -0.0003309500000000, -0.0003561200000000, 0.0001937100000000 ] - [ -0.0000933600000000, 0.0002168200000000, -0.0000346900000000 ] - [ -0.0003313800000000, -0.0003577800000000, 0.0002000000000000 ] - [ -0.0000931100000000, 0.0002161600000000, -0.0000332300000000 ] - [ -0.0000416600000000, 0.0003827400000000, 0.0002620000000000 ] - [ -0.0002182400000000, -0.0002871900000000, -0.0002255300000000 ] - [ -0.0002178100000000, -0.0002867800000000, -0.0002226900000000 ] - [ -0.0000419100000000, 0.0003840900000000, 0.0002653400000000 ] - [ -0.0010812200000000, 0.0012980000000000, 0.0016165400000000 ] - [ -0.0056138300000000, -0.0048877700000000, 0.0036833000000000 ] - [ -0.0003043900000000, -0.0005530200000000, 0.0009651000000000 ] - [ 0.0060097700000000, 0.0028846600000000, 0.0045062700000000 ] - [ -0.0006030000000000, 0.0003013700000000, -0.0016926000000000 ] - [ -0.0006110100000000, 0.0005254600000000, -0.0063968500000000 ] - [ -0.0004346800000000, 0.0000559100000000, -0.0006665700000000 ] - [ -0.0008552600000000, -0.0001464400000000, 0.0013062300000000 ] - [ -0.0006948900000000, 0.0001644400000000, 0.0014242900000000 ] - [ -0.0011890900000000, -0.0002349400000000, 0.0026872600000000 ] - [ -0.0006677600000000, 0.0002193000000000, 0.0005393300000000 ] - [ -0.0002839500000000, 0.0000907500000000, -0.0009878600000000 ] - [ -0.0005957200000000, 0.0012226300000000, -0.0009698600000000 ] - [ 0.0033154400000000, -0.0062061300000000, 0.0082513400000000 ] - [ -0.0001479400000000, -0.0004981600000000, -0.0008059800000000 ] - [ -0.0119766000000000, 0.0158271900000000, 0.0136211000000000 ] - [ -0.0109408900000000, 0.0159886000000000, 0.0156780900000000 ] - [ 0.0010119500000000, -0.0004995300000000, 0.0011708300000000 ] - [ 0.0044209900000000, -0.0061313000000000, 0.0102422900000000 ] - [ 0.0005590700000000, 0.0012195000000000, 0.0010177000000000 ] - [ 0.0008661600000000, 0.0000835200000000, -0.0029625300000000 ] - [ 0.0004848000000000, 0.0002228900000000, -0.0014437000000000 ] - [ -0.0000351200000000, -0.0002337400000000, 0.0007066800000000 ] - [ 0.0004588600000000, 0.0001641500000000, -0.0005622400000000 ] - [ 0.0007974800000000, -0.0001328000000000, -0.0001389200000000 ] - [ 0.0010011000000000, 0.0001817100000000, -0.0004634700000000 ] - [ 0.0007691100000000, -0.0000530100000000, 0.0002559700000000 ] - [ 0.0007425600000000, -0.0000906300000000, 0.0004956500000000 ] - [ -0.0002319300000000, 0.0003207500000000, -0.0010277900000000 ] - [ 0.0003972800000000, 0.0007141900000000, -0.0021892100000000 ] - [ -0.0005031800000000, 0.0003815700000000, -0.0005235800000000 ] - [ -0.0017625300000000, 0.0008345200000000, 0.0008545700000000 ] - [ -0.0002066200000000, -0.0006807100000000, -0.0012883600000000 ] - [ 0.0003644200000000, -0.0000391100000000, -0.0017766700000000 ] - [ -0.0004391500000000, -0.0008040500000000, -0.0002389100000000 ] - [ -0.0011685500000000, -0.0009444100000000, 0.0001574200000000 ] - [ 0.0003376500000000, -0.0013474400000000, -0.0068553400000000 ] - [ -0.0005537100000000, 0.0000489700000000, -0.0009605200000000 ] - [ 0.0018550200000000, -0.0029602300000000, 0.0064178700000000 ] - [ -0.0004507000000000, -0.0005196400000000, -0.0002596700000000 ] - [ -0.0012653300000000, -0.0000391100000000, -0.0008579500000000 ] - [ -0.0004698700000000, 0.0000108200000000, 0.0003222200000000 ] - [ 0.0003567900000000, 0.0003784500000000, 0.0020277500000000 ] - [ -0.0002349300000000, -0.0002453000000000, 0.0009300100000000 ] - [ -0.0004863200000000, 0.0001427100000000, 0.0005385000000000 ] - [ -0.0020501800000000, 0.0015057300000000, -0.0033674800000000 ] - [ -0.0005022200000000, 0.0004273100000000, 0.0009228100000000 ] - [ 0.0001624300000000, 0.0004611300000000, 0.0054352900000000 ] - [ -0.0004790800000000, -0.0018385200000000, -0.0000783500000000 ] - [ -0.0014535600000000, 0.0014141900000000, -0.0012691500000000 ] - [ -0.0007229400000000, 0.0005550600000000, 0.0015053200000000 ] - [ 0.0023969100000000, -0.0053237000000000, 0.0019909000000000 ] - [ 0.0006824900000000, -0.0003346000000000, -0.0006657200000000 ] - [ 0.0009115900000000, 0.0018736400000000, -0.0046138500000000 ] - [ 0.0006860200000000, -0.0003475300000000, 0.0007751900000000 ] - [ 0.0025432300000000, 0.0053493600000000, 0.0087659900000000 ] - [ 0.0011204500000000, 0.0057683300000000, 0.0091567500000000 ] - [ -0.0007907400000000, -0.0003508100000000, 0.0008474800000000 ] - [ -0.0005584300000000, 0.0018447500000000, -0.0045297500000000 ] - [ -0.0007916000000000, -0.0003318700000000, -0.0006021100000000 ] - [ 0.0032234900000000, -0.0042188300000000, 0.0005028400000000 ] - [ 0.0000943500000000, 0.0016670100000000, 0.0000148900000000 ] - [ -0.0006291000000000, 0.0025179400000000, -0.0027763200000000 ] - [ 0.0003419400000000, -0.0007256100000000, -0.0015770700000000 ] - [ 0.0007594300000000, -0.0005520800000000, 0.0041569300000000 ] - [ 0.0003249800000000, -0.0006733500000000, -0.0005665600000000 ] - [ -0.0012045400000000, 0.0003821700000000, -0.0048491100000000 ] - [ 0.0003383700000000, -0.0009610100000000, -0.0009565200000000 ] - [ 0.0006536600000000, -0.0002447300000000, -0.0003264000000000 ] - [ 0.0012471000000000, 0.0003779700000000, 0.0007602400000000 ] - [ 0.0004193000000000, 0.0000107300000000, -0.0009481800000000 ] - [ -0.0003727200000000, -0.0000381500000000, -0.0021226400000000 ] - [ 0.0004400000000000, -0.0005161500000000, 0.0010044700000000 ] - [ 0.0029003600000000, -0.0032044300000000, 0.0078340400000000 ] - [ 0.0003351200000000, 0.0000479300000000, 0.0003042400000000 ] - [ 0.0012173700000000, -0.0013360200000000, -0.0055916000000000 ] - [ -0.0003475000000000, 0.0001671900000000, 0.0016554300000000 ] - [ 0.0003812100000000, 0.0003081300000000, 0.0012594800000000 ] - [ 0.0011812000000000, 0.0010714700000000, -0.0002798100000000 ] - [ 0.0006134600000000, 0.0004307100000000, 0.0002045300000000 ] - [ -0.0009220300000000, -0.0002577400000000, 0.0023534200000000 ] - [ 0.0003163300000000, -0.0007327600000000, 0.0009744100000000 ] - [ 0.0012213200000000, -0.0003859300000000, -0.0006991700000000 ] - [ 0.0005918800000000, -0.0007838200000000, 0.0004651800000000 ] - [ -0.0007497900000000, -0.0000895800000000, 0.0004243500000000 ] - [ -0.0007016600000000, -0.0000539200000000, 0.0001905700000000 ] - [ -0.0004723100000000, 0.0001809000000000, -0.0005345100000000 ] - [ -0.0006810600000000, -0.0001334000000000, -0.0002094700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013193600000000, -0.0016427000000000, -0.0002547800000000 ] - [ -0.0000623600000000, 0.0005081600000000, 0.0001707400000000 ] - [ 0.0102023000000000, -0.0083588400000000, 0.0000157200000000 ] - [ -0.0000461200000000, 0.0008865800000000, 0.0000023600000000 ] - [ 0.0013193600000000, 0.0016427000000000, -0.0002547800000000 ] - [ -0.0000623600000000, -0.0005081600000000, 0.0001707400000000 ] - [ 0.0102023000000000, 0.0083588400000000, 0.0000157200000000 ] - [ -0.0000461200000000, -0.0008865800000000, 0.0000023600000000 ] - [ -0.0784212900000000, 0.0000000000000000, 0.0000875100000000 ] - [ -0.0002744600000000, 0.0000000000000000, 0.0009028100000000 ] - [ -0.0031068300000000, 0.0000000000000000, 0.0013620300000000 ] - [ 0.0000566300000000, 0.0000000000000000, 0.0012664000000000 ] - [ 0.0053336800000000, 0.0000000000000000, -0.0005115600000000 ] - [ 0.0012270100000000, 0.0000000000000000, -0.0012128900000000 ] - [ 0.0051564100000000, 0.0000000000000000, -0.0016508300000000 ] - [ 0.0012999900000000, 0.0000000000000000, -0.0012503300000000 ] - [ 0.0015956900000000, 0.0033253600000000, 0.0049856700000000 ] - [ 0.0002184500000000, -0.0006629600000000, 0.0004776700000000 ] - [ 0.0010346300000000, 0.0053171000000000, -0.0066099600000000 ] - [ 0.0000968400000000, -0.0007296200000000, -0.0003014200000000 ] - [ 0.0015956900000000, -0.0033253600000000, 0.0049856700000000 ] - [ 0.0002184500000000, 0.0006629600000000, 0.0004776700000000 ] - [ 0.0010346300000000, -0.0053171000000000, -0.0066099600000000 ] - [ 0.0000968400000000, 0.0007296200000000, -0.0003014200000000 ] - [ -0.0031757300000000, 0.0014151300000000, 0.0013979600000000 ] - [ -0.0031757300000000, -0.0014151300000000, 0.0013979600000000 ] - [ -0.0031705100000000, 0.0026192000000000, 0.0018783300000000 ] - [ -0.0031705100000000, -0.0026192000000000, 0.0018783300000000 ] - [ 0.0006989800000000, -0.0002949400000000, -0.0012277500000000 ] - [ 0.0006989800000000, 0.0002949400000000, -0.0012277500000000 ] - [ 0.0016803700000000, -0.0011505700000000, -0.0008950700000000 ] - [ 0.0016803700000000, 0.0011505700000000, -0.0008950700000000 ] - [ -0.0001517000000000, -0.0044275500000000, 0.0012521600000000 ] - [ -0.0001517000000000, 0.0044275500000000, 0.0012521600000000 ] - [ -0.0019143800000000, -0.0000553600000000, 0.0013967300000000 ] - [ -0.0019143800000000, 0.0000553600000000, 0.0013967300000000 ] - [ 0.0007590800000000, 0.0008345700000000, -0.0011991200000000 ] - [ 0.0007590800000000, -0.0008345700000000, -0.0011991200000000 ] - [ 0.0006687700000000, 0.0003393100000000, -0.0001126800000000 ] - [ 0.0006687700000000, -0.0003393100000000, -0.0001126800000000 ] - [ 0.0022396600000000, 0.0000000000000000, -0.0141944700000000 ] - [ 0.0002516700000000, 0.0000000000000000, 0.0008849900000000 ] - [ 0.0116260000000000, 0.0000000000000000, 0.0153236100000000 ] - [ 0.0004358400000000, 0.0000000000000000, 0.0010530800000000 ] - [ 0.0012167000000000, 0.0000000000000000, -0.0019609400000000 ] - [ 0.0008575100000000, 0.0000000000000000, -0.0011138100000000 ] - [ 0.0188105800000000, 0.0000000000000000, -0.0008394300000000 ] - [ 0.0009095900000000, 0.0000000000000000, -0.0010479500000000 ] - [ 0.0001327200000000, 0.0013698500000000, -0.0000793700000000 ] - [ 0.0001327200000000, -0.0013698500000000, -0.0000793700000000 ] - [ 0.0009322700000000, 0.0012114500000000, 0.0012990600000000 ] - [ 0.0009322700000000, -0.0012114500000000, 0.0012990600000000 ] - [ 0.0003087000000000, 0.0020906100000000, -0.0013550500000000 ] - [ 0.0048539900000000, -0.0001080400000000, -0.0006071700000000 ] - [ 0.0004842900000000, 0.0006187100000000, -0.0012309500000000 ] - [ 0.0014910800000000, 0.0007907800000000, -0.0004563300000000 ] - [ 0.0048539900000000, 0.0001080400000000, -0.0006071700000000 ] - [ 0.0003087000000000, -0.0020906100000000, -0.0013550500000000 ] - [ 0.0014910800000000, -0.0007907800000000, -0.0004563300000000 ] - [ 0.0004842900000000, -0.0006187100000000, -0.0012309500000000 ] - [ 0.0067823500000000, 0.0000000000000000, -0.0005772500000000 ] - [ -0.0000498400000000, 0.0000000000000000, -0.0005062400000000 ] - [ -0.0014452300000000, 0.0000000000000000, -0.0045245300000000 ] - [ -0.0002364300000000, 0.0000000000000000, -0.0006571800000000 ] - [ -0.0066074000000000, 0.0000000000000000, -0.0032829700000000 ] - [ -0.0007723300000000, 0.0000000000000000, 0.0006602000000000 ] - [ -0.0017300900000000, 0.0000000000000000, 0.0019420000000000 ] - [ -0.0007794800000000, 0.0000000000000000, 0.0008021000000000 ] - [ -0.0012381800000000, 0.0001041800000000, 0.0004039800000000 ] - [ -0.0025238600000000, 0.0010242700000000, 0.0013101700000000 ] - [ -0.0010319800000000, 0.0001790000000000, 0.0003708400000000 ] - [ -0.0017310400000000, 0.0004736700000000, 0.0007739600000000 ] - [ -0.0025238600000000, -0.0010242700000000, 0.0013101700000000 ] - [ -0.0012381800000000, -0.0001041800000000, 0.0004039800000000 ] - [ -0.0017310400000000, -0.0004736700000000, 0.0007739600000000 ] - [ -0.0010319800000000, -0.0001790000000000, 0.0003708400000000 ] - [ 0.0003285300000000, -0.0016883100000000, 0.0010914900000000 ] - [ 0.0003285300000000, 0.0016883100000000, 0.0010914900000000 ] - [ 0.0002851100000000, -0.0008624000000000, -0.0001345500000000 ] - [ 0.0002851100000000, 0.0008624000000000, -0.0001345500000000 ] - [ -0.0041137400000000, 0.0000000000000000, 0.0028451600000000 ] - [ -0.0007395900000000, 0.0000000000000000, -0.0001630400000000 ] - [ -0.0054200800000000, 0.0000000000000000, -0.0015483100000000 ] - [ -0.0008389600000000, 0.0000000000000000, -0.0002120700000000 ] - [ 0.0020397200000000, -0.0017116000000000, 0.0026330800000000 ] - [ 0.0007505200000000, 0.0005653800000000, -0.0007167900000000 ] - [ 0.0064455000000000, 0.0003718800000000, 0.0005165900000000 ] - [ 0.0007325100000000, 0.0009017000000000, -0.0004841700000000 ] - [ 0.0020397200000000, 0.0017116000000000, 0.0026330800000000 ] - [ 0.0007505200000000, -0.0005653800000000, -0.0007167900000000 ] - [ 0.0064455000000000, -0.0003718800000000, 0.0005165900000000 ] - [ 0.0007325100000000, -0.0009017000000000, -0.0004841700000000 ] - [ 0.0013774600000000, 0.0005314600000000, -0.0012828400000000 ] - [ 0.0013774600000000, -0.0005314600000000, -0.0012828400000000 ] - [ 0.0013397600000000, 0.0020164700000000, 0.0001287500000000 ] - [ 0.0013397600000000, -0.0020164700000000, 0.0001287500000000 ] - [ -0.0002405300000000, -0.0005361500000000, 0.0007131500000000 ] - [ -0.0002405300000000, 0.0005361500000000, 0.0007131500000000 ] - [ -0.0010945000000000, -0.0012835000000000, -0.0001991600000000 ] - [ -0.0010945000000000, 0.0012835000000000, -0.0001991600000000 ] - [ -0.0007151100000000, 0.0008110500000000, 0.0006628100000000 ] - [ 0.0000273900000000, 0.0005400200000000, 0.0007813600000000 ] - [ -0.0045603400000000, 0.0032056700000000, 0.0020546900000000 ] - [ 0.0000318400000000, 0.0004221900000000, 0.0008969200000000 ] - [ -0.0007151100000000, -0.0008110500000000, 0.0006628100000000 ] - [ 0.0000273900000000, -0.0005400200000000, 0.0007813600000000 ] - [ -0.0045603400000000, -0.0032056700000000, 0.0020546900000000 ] - [ 0.0000318400000000, -0.0004221900000000, 0.0008969200000000 ] - [ -0.0000534900000000, 0.0000000000000000, -0.0013556100000000 ] - [ -0.0006968400000000, 0.0000000000000000, -0.0003554300000000 ] - [ 0.0134936400000000, 0.0000000000000000, -0.0061508100000000 ] - [ -0.0007701900000000, 0.0000000000000000, -0.0001482700000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013254700000000, 0.0016439000000000, 0.0002538000000000 ] - [ 0.0000592600000000, -0.0005058800000000, -0.0001699700000000 ] - [ -0.0101317300000000, 0.0082760300000000, -0.0000134200000000 ] - [ 0.0000408300000000, -0.0008819300000000, -0.0000017300000000 ] - [ -0.0013254700000000, -0.0016439000000000, 0.0002538000000000 ] - [ 0.0000592600000000, 0.0005058800000000, -0.0001699700000000 ] - [ -0.0101317300000000, -0.0082760300000000, -0.0000134200000000 ] - [ 0.0000408300000000, 0.0008819300000000, -0.0000017300000000 ] - [ 0.0796818100000000, 0.0000000000000000, 0.0015588300000000 ] - [ 0.0014857400000000, 0.0000000000000000, 0.0014502500000000 ] - [ 0.0043235100000000, 0.0000000000000000, 0.0009961300000000 ] - [ 0.0011564900000000, 0.0000000000000000, 0.0010908300000000 ] - [ -0.0041352800000000, 0.0000000000000000, -0.0018564900000000 ] - [ -0.0000135200000000, 0.0000000000000000, -0.0011443200000000 ] - [ -0.0039485400000000, 0.0000000000000000, -0.0006952600000000 ] - [ -0.0000862400000000, 0.0000000000000000, -0.0011051800000000 ] - [ -0.0015679300000000, -0.0033535200000000, -0.0050046500000000 ] - [ -0.0002133800000000, 0.0006603800000000, -0.0004737300000000 ] - [ -0.0010230000000000, -0.0053557200000000, 0.0066491700000000 ] - [ -0.0000934000000000, 0.0007312800000000, 0.0002989300000000 ] - [ -0.0015679300000000, 0.0033535200000000, -0.0050046500000000 ] - [ -0.0002133800000000, -0.0006603800000000, -0.0004737300000000 ] - [ -0.0010230000000000, 0.0053557200000000, 0.0066491700000000 ] - [ -0.0000934000000000, -0.0007312800000000, 0.0002989300000000 ] - [ 0.0019469700000000, -0.0014281700000000, 0.0009709200000000 ] - [ 0.0019469700000000, 0.0014281700000000, 0.0009709200000000 ] - [ 0.0019525800000000, -0.0026313800000000, 0.0004679900000000 ] - [ 0.0019525800000000, 0.0026313800000000, 0.0004679900000000 ] - [ -0.0019114500000000, 0.0002991700000000, -0.0011269900000000 ] - [ -0.0019114500000000, -0.0002991700000000, -0.0011269900000000 ] - [ -0.0028904000000000, 0.0011636100000000, -0.0014648300000000 ] - [ -0.0028904000000000, -0.0011636100000000, -0.0014648300000000 ] - [ -0.0009544100000000, 0.0043922200000000, 0.0007036200000000 ] - [ -0.0009544100000000, -0.0043922200000000, 0.0007036200000000 ] - [ 0.0007698900000000, 0.0000577500000000, 0.0005844100000000 ] - [ 0.0007698900000000, -0.0000577500000000, 0.0005844100000000 ] - [ -0.0019229600000000, -0.0008272500000000, -0.0007852600000000 ] - [ -0.0019229600000000, 0.0008272500000000, -0.0007852600000000 ] - [ -0.0018326200000000, -0.0003366500000000, -0.0018586000000000 ] - [ -0.0018326200000000, 0.0003366500000000, -0.0018586000000000 ] - [ -0.0010824900000000, 0.0000000000000000, 0.0161118900000000 ] - [ 0.0009051900000000, 0.0000000000000000, 0.0010943400000000 ] - [ -0.0104712300000000, 0.0000000000000000, -0.0131985700000000 ] - [ 0.0007164600000000, 0.0000000000000000, 0.0009217300000000 ] - [ -0.0000577000000000, 0.0000000000000000, -0.0000121500000000 ] - [ 0.0002985200000000, 0.0000000000000000, -0.0008661600000000 ] - [ -0.0178402500000000, 0.0000000000000000, -0.0010939300000000 ] - [ 0.0002504200000000, 0.0000000000000000, -0.0009324500000000 ] - [ 0.0013314900000000, -0.0013695000000000, 0.0001465400000000 ] - [ 0.0013314900000000, 0.0013695000000000, 0.0001465400000000 ] - [ 0.0005531100000000, -0.0012200300000000, -0.0012373100000000 ] - [ 0.0005531100000000, 0.0012200300000000, -0.0012373100000000 ] - [ -0.0011361200000000, -0.0009686000000000, -0.0001431200000000 ] - [ -0.0057082000000000, 0.0011379900000000, -0.0009133000000000 ] - [ -0.0013101800000000, 0.0004848500000000, -0.0002657100000000 ] - [ -0.0023211600000000, 0.0003157700000000, -0.0010431300000000 ] - [ -0.0057082000000000, -0.0011379900000000, -0.0009133000000000 ] - [ -0.0011361200000000, 0.0009686000000000, -0.0001431200000000 ] - [ -0.0023211600000000, -0.0003157700000000, -0.0010431300000000 ] - [ -0.0013101800000000, -0.0004848500000000, -0.0002657100000000 ] - [ -0.0070668700000000, 0.0000000000000000, -0.0010533100000000 ] - [ -0.0008356000000000, 0.0000000000000000, -0.0007524500000000 ] - [ 0.0005635400000000, 0.0000000000000000, 0.0032549700000000 ] - [ -0.0006520600000000, 0.0000000000000000, -0.0006109700000000 ] - [ 0.0057712600000000, 0.0000000000000000, 0.0045875800000000 ] - [ -0.0001190300000000, 0.0000000000000000, 0.0006197100000000 ] - [ 0.0008407400000000, 0.0000000000000000, -0.0006877000000000 ] - [ -0.0001109400000000, 0.0000000000000000, 0.0004631300000000 ] - [ 0.0004200700000000, 0.0010038700000000, 0.0010981900000000 ] - [ 0.0016999600000000, 0.0000891200000000, 0.0001952300000000 ] - [ 0.0002119500000000, 0.0009235100000000, 0.0011258200000000 ] - [ 0.0009084400000000, 0.0006276300000000, 0.0007178000000000 ] - [ 0.0016999600000000, -0.0000891200000000, 0.0001952300000000 ] - [ 0.0004200700000000, -0.0010038700000000, 0.0010981900000000 ] - [ 0.0009084400000000, -0.0006276300000000, 0.0007178000000000 ] - [ 0.0002119500000000, -0.0009235100000000, 0.0011258200000000 ] - [ 0.0011728000000000, 0.0016792200000000, -0.0011539300000000 ] - [ 0.0011728000000000, -0.0016792200000000, -0.0011539300000000 ] - [ 0.0012146800000000, 0.0008627000000000, 0.0000650600000000 ] - [ 0.0012146800000000, -0.0008627000000000, 0.0000650600000000 ] - [ 0.0026416400000000, 0.0000000000000000, -0.0027822900000000 ] - [ -0.0007492300000000, 0.0000000000000000, 0.0002307500000000 ] - [ 0.0039446200000000, 0.0000000000000000, 0.0015899100000000 ] - [ -0.0006515700000000, 0.0000000000000000, 0.0002801400000000 ] - [ -0.0012011600000000, 0.0028109300000000, -0.0041265300000000 ] - [ 0.0000734000000000, 0.0005396200000000, -0.0007840900000000 ] - [ -0.0054625100000000, 0.0008679000000000, -0.0018042400000000 ] - [ 0.0000961700000000, 0.0001959900000000, -0.0010116400000000 ] - [ -0.0012011600000000, -0.0028109300000000, -0.0041265300000000 ] - [ 0.0000734000000000, -0.0005396200000000, -0.0007840900000000 ] - [ -0.0054625100000000, -0.0008679000000000, -0.0018042400000000 ] - [ 0.0000961700000000, -0.0001959900000000, -0.0010116400000000 ] - [ -0.0004944500000000, -0.0005339300000000, 0.0000162500000000 ] - [ -0.0004944500000000, 0.0005339300000000, 0.0000162500000000 ] - [ -0.0004674600000000, -0.0020143900000000, -0.0013766400000000 ] - [ -0.0004674600000000, 0.0020143900000000, -0.0013766400000000 ] - [ 0.0011307200000000, 0.0005340700000000, 0.0005516000000000 ] - [ 0.0011307200000000, -0.0005340700000000, 0.0005516000000000 ] - [ 0.0019834100000000, 0.0012743400000000, 0.0014623400000000 ] - [ 0.0019834100000000, -0.0012743400000000, 0.0014623400000000 ] - [ 0.0015352400000000, 0.0002910000000000, 0.0008369400000000 ] - [ 0.0007917400000000, 0.0005682800000000, 0.0007174400000000 ] - [ 0.0053999200000000, -0.0021117400000000, -0.0005710100000000 ] - [ 0.0007912200000000, 0.0006805500000000, 0.0005980600000000 ] - [ 0.0015352400000000, -0.0002910000000000, 0.0008369400000000 ] - [ 0.0007917400000000, -0.0005682800000000, 0.0007174400000000 ] - [ 0.0053999200000000, 0.0021117400000000, -0.0005710100000000 ] - [ 0.0007912200000000, -0.0006805500000000, 0.0005980600000000 ] - [ -0.0014506900000000, 0.0000000000000000, 0.0012839600000000 ] - [ -0.0007946000000000, 0.0000000000000000, 0.0002862000000000 ] - [ -0.0160115500000000, 0.0000000000000000, 0.0066344100000000 ] - [ -0.0007342500000000, 0.0000000000000000, 0.0000759200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003447300000000, -0.0009076900000000, -0.0001439700000000 ] - [ 0.0000901500000000, 0.0009946700000000, 0.0000537400000000 ] - [ -0.0063935900000000, 0.0001629200000000, 0.0005157900000000 ] - [ 0.0002478700000000, 0.0015134600000000, 0.0003038700000000 ] - [ 0.0003406600000000, -0.0009176000000000, 0.0001429000000000 ] - [ -0.0000874100000000, 0.0009994900000000, -0.0000574300000000 ] - [ 0.0063968900000000, 0.0001254000000000, -0.0005114100000000 ] - [ -0.0002434800000000, 0.0015151700000000, -0.0003009900000000 ] - [ 0.0006651400000000, -0.0456264300000000, 0.0013265700000000 ] - [ 0.0006094400000000, 0.0032766100000000, 0.0011801800000000 ] - [ 0.0006108300000000, -0.0027319900000000, 0.0011771800000000 ] - [ 0.0006074500000000, 0.0017669900000000, 0.0011774300000000 ] - [ 0.0006049700000000, -0.0015442800000000, -0.0011765300000000 ] - [ 0.0006064900000000, 0.0011906200000000, -0.0011785700000000 ] - [ 0.0006063900000000, -0.0012267500000000, -0.0011818900000000 ] - [ 0.0006058500000000, 0.0010566900000000, -0.0011784500000000 ] - [ 0.0047948800000000, -0.0024898800000000, 0.0048726500000000 ] - [ -0.0010792500000000, 0.0025147300000000, -0.0013011300000000 ] - [ 0.0034313000000000, -0.0015458800000000, -0.0028974900000000 ] - [ -0.0010354500000000, 0.0021322000000000, 0.0005566400000000 ] - [ -0.0048095500000000, -0.0025228300000000, -0.0048849200000000 ] - [ 0.0010754900000000, 0.0025125000000000, 0.0012948100000000 ] - [ -0.0034365400000000, -0.0015836800000000, 0.0028920500000000 ] - [ 0.0010313500000000, 0.0021298400000000, -0.0005492100000000 ] - [ 0.0020262300000000, 0.0035933500000000, -0.0025742300000000 ] - [ -0.0032241400000000, 0.0035775800000000, 0.0049003100000000 ] - [ 0.0008245300000000, 0.0035861000000000, 0.0042443600000000 ] - [ -0.0020187100000000, 0.0035846500000000, -0.0018620100000000 ] - [ -0.0009061300000000, 0.0001181900000000, -0.0012081600000000 ] - [ -0.0003116800000000, 0.0001224400000000, -0.0011508000000000 ] - [ -0.0017688300000000, 0.0001724100000000, -0.0006854000000000 ] - [ 0.0005456900000000, 0.0001812500000000, -0.0016684700000000 ] - [ -0.0072465600000000, 0.0129997000000000, 0.0022123300000000 ] - [ 0.0060339400000000, 0.0128886700000000, -0.0002621300000000 ] - [ -0.0009073100000000, 0.0003520500000000, 0.0001848300000000 ] - [ -0.0002413100000000, 0.0003602900000000, 0.0017875100000000 ] - [ 0.0005204100000000, 0.0002666000000000, -0.0015834300000000 ] - [ -0.0016715400000000, 0.0002737200000000, -0.0003967300000000 ] - [ 0.0002686700000000, 0.0001497900000000, -0.0004833500000000 ] - [ -0.0014238200000000, 0.0001579300000000, -0.0014977400000000 ] - [ 0.0005702300000000, -0.0048326500000000, 0.0010259400000000 ] - [ 0.0005811700000000, 0.0020681100000000, 0.0009871100000000 ] - [ 0.0005445900000000, -0.0178335600000000, 0.0009554600000000 ] - [ 0.0005823000000000, 0.0019303000000000, 0.0009947200000000 ] - [ 0.0005779800000000, -0.0019060600000000, -0.0009909500000000 ] - [ 0.0005748400000000, 0.0012671600000000, -0.0009903200000000 ] - [ 0.0006115500000000, -0.0029019600000000, -0.0009874500000000 ] - [ 0.0005735400000000, 0.0018070500000000, -0.0009888900000000 ] - [ 0.0048659300000000, -0.0022180600000000, 0.0010790300000000 ] - [ -0.0033688000000000, -0.0022116400000000, -0.0010004300000000 ] - [ 0.0012907100000000, -0.0001652300000000, 0.0001333300000000 ] - [ 0.0001890200000000, -0.0001724100000000, -0.0000645200000000 ] - [ -0.0004221900000000, -0.0043479600000000, 0.0000304500000000 ] - [ -0.0009323400000000, 0.0059735800000000, -0.0007410100000000 ] - [ -0.0002741100000000, -0.0004916900000000, -0.0010465200000000 ] - [ -0.0007123000000000, 0.0009635500000000, 0.0000013100000000 ] - [ -0.0000686800000000, 0.0055170200000000, -0.0010066400000000 ] - [ -0.0003933000000000, -0.0054474800000000, -0.0015171600000000 ] - [ -0.0001135400000000, -0.0001272900000000, -0.0014958800000000 ] - [ -0.0005483400000000, -0.0015989100000000, -0.0004525400000000 ] - [ -0.0004580200000000, 0.0048818000000000, -0.0006230500000000 ] - [ -0.0004469000000000, -0.0010809100000000, -0.0006346200000000 ] - [ -0.0004442600000000, 0.0034790600000000, -0.0006267400000000 ] - [ -0.0004458600000000, -0.0008315900000000, -0.0006247800000000 ] - [ -0.0004553400000000, 0.0025802000000000, 0.0006144500000000 ] - [ -0.0004434700000000, -0.0013158800000000, 0.0006315300000000 ] - [ -0.0004453900000000, 0.0014947200000000, 0.0006357100000000 ] - [ -0.0004438200000000, -0.0011894800000000, 0.0006232500000000 ] - [ -0.0006473600000000, -0.0001956700000000, 0.0008673400000000 ] - [ 0.0001386000000000, 0.0009008000000000, 0.0001660800000000 ] - [ -0.0006347500000000, 0.0000004600000000, 0.0006591500000000 ] - [ -0.0001535800000000, 0.0010022500000000, 0.0007820000000000 ] - [ -0.0009563500000000, -0.0002006200000000, 0.0013317400000000 ] - [ -0.0001780400000000, -0.0012999900000000, 0.0006290400000000 ] - [ -0.0006666500000000, -0.0000963600000000, 0.0007159300000000 ] - [ -0.0001831600000000, -0.0011121100000000, 0.0008405200000000 ] - [ -0.0010117900000000, -0.0006445300000000, 0.0001954200000000 ] - [ 0.0024824300000000, -0.0006497700000000, -0.0002636100000000 ] - [ -0.0003147500000000, -0.0003234300000000, -0.0007068500000000 ] - [ 0.0017780400000000, -0.0003306800000000, 0.0006436100000000 ] - [ -0.0007301800000000, 0.0011613600000000, 0.0000254600000000 ] - [ -0.0007470900000000, -0.0008848400000000, 0.0000369100000000 ] - [ -0.0007293700000000, 0.0042214900000000, 0.0000318600000000 ] - [ -0.0007343700000000, -0.0009755900000000, 0.0000308400000000 ] - [ -0.0009681900000000, 0.0030045800000000, 0.0005363900000000 ] - [ 0.0008668500000000, -0.0015151900000000, -0.0009384500000000 ] - [ -0.0014986600000000, 0.0102818600000000, -0.0018170800000000 ] - [ 0.0008157100000000, -0.0013307300000000, -0.0007050000000000 ] - [ 0.0017768800000000, 0.0018670900000000, -0.0020478900000000 ] - [ -0.0000437400000000, -0.0026152000000000, -0.0005533300000000 ] - [ 0.0024662200000000, 0.0090323600000000, 0.0004945000000000 ] - [ -0.0000041700000000, -0.0024478300000000, -0.0008013400000000 ] - [ 0.0008980000000000, -0.0005583700000000, 0.0004082100000000 ] - [ -0.0000047700000000, -0.0005608300000000, -0.0016623900000000 ] - [ 0.0028837700000000, -0.0035018400000000, -0.0040151700000000 ] - [ -0.0019708700000000, -0.0034753000000000, 0.0027213100000000 ] - [ 0.0002945000000000, -0.0000552300000000, 0.0011264800000000 ] - [ 0.0005962600000000, -0.0000605300000000, 0.0001417800000000 ] - [ 0.0001859400000000, -0.0004198700000000, 0.0001890400000000 ] - [ 0.0007083000000000, -0.0004259200000000, 0.0010690900000000 ] - [ 0.0010135500000000, 0.0019640800000000, 0.0015990600000000 ] - [ 0.0002434300000000, -0.0004426900000000, 0.0004221500000000 ] - [ 0.0005680600000000, 0.0021165200000000, 0.0009241500000000 ] - [ 0.0002755700000000, -0.0007239000000000, 0.0006647700000000 ] - [ -0.0001868100000000, 0.0008569700000000, -0.0001003200000000 ] - [ 0.0005748600000000, -0.0015561600000000, 0.0010811700000000 ] - [ 0.0002370900000000, 0.0009926400000000, 0.0005789200000000 ] - [ 0.0005474500000000, -0.0018322600000000, 0.0008339800000000 ] - [ -0.0007461100000000, 0.0022390900000000, -0.0000338200000000 ] - [ -0.0007316100000000, -0.0013957400000000, -0.0000292900000000 ] - [ -0.0007079200000000, 0.0050514800000000, -0.0000470300000000 ] - [ -0.0007410000000000, -0.0015306600000000, -0.0000348300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002514000000000, 0.0002472400000000, 0.0024799600000000 ] - [ -0.0000840100000000, 0.0001200600000000, 0.0005122700000000 ] - [ 0.0002435400000000, -0.0001509300000000, -0.0052196900000000 ] - [ -0.0000524700000000, 0.0000433900000000, -0.0005142000000000 ] - [ -0.0002514000000000, -0.0002472400000000, 0.0024799600000000 ] - [ -0.0000840100000000, -0.0001200600000000, 0.0005122700000000 ] - [ 0.0002435400000000, 0.0001509300000000, -0.0052196900000000 ] - [ -0.0000524700000000, -0.0000433900000000, -0.0005142000000000 ] - [ -0.0003583500000000, 0.0000000000000000, -0.0496923800000000 ] - [ 0.0003326400000000, 0.0000000000000000, 0.0006022000000000 ] - [ 0.0007865700000000, 0.0000000000000000, 0.0062474800000000 ] - [ 0.0006956700000000, 0.0000000000000000, 0.0015988400000000 ] - [ -0.0000603600000000, 0.0000000000000000, -0.0015565800000000 ] - [ 0.0006427900000000, 0.0000000000000000, -0.0011538800000000 ] - [ 0.0010900600000000, 0.0000000000000000, -0.0003787000000000 ] - [ 0.0006814100000000, 0.0000000000000000, -0.0012150600000000 ] - [ 0.0041206300000000, 0.0018893200000000, 0.0025203300000000 ] - [ 0.0003296100000000, -0.0004665200000000, 0.0004418200000000 ] - [ -0.0032678500000000, -0.0036292600000000, 0.0033174500000000 ] - [ -0.0001455700000000, 0.0004105400000000, -0.0002177200000000 ] - [ 0.0041206300000000, -0.0018893200000000, 0.0025203300000000 ] - [ 0.0003296100000000, 0.0004665200000000, 0.0004418200000000 ] - [ -0.0032678500000000, 0.0036292600000000, 0.0033174500000000 ] - [ -0.0001455700000000, -0.0004105400000000, -0.0002177200000000 ] - [ -0.0013179000000000, -0.0030460200000000, 0.0023570600000000 ] - [ -0.0013179000000000, 0.0030460200000000, 0.0023570600000000 ] - [ -0.0008209200000000, 0.0037452000000000, 0.0023484400000000 ] - [ -0.0008209200000000, -0.0037452000000000, 0.0023484400000000 ] - [ -0.0006576700000000, -0.0000273900000000, -0.0007216800000000 ] - [ -0.0006576700000000, 0.0000273900000000, -0.0007216800000000 ] - [ -0.0003204600000000, 0.0004897900000000, -0.0017974400000000 ] - [ -0.0003204600000000, -0.0004897900000000, -0.0017974400000000 ] - [ 0.0017750700000000, -0.0033837700000000, -0.0030286100000000 ] - [ 0.0017750700000000, 0.0033837700000000, -0.0030286100000000 ] - [ -0.0008338400000000, 0.0006474800000000, 0.0026522800000000 ] - [ -0.0008338400000000, -0.0006474800000000, 0.0026522800000000 ] - [ -0.0011687300000000, -0.0001020300000000, -0.0009016400000000 ] - [ -0.0011687300000000, 0.0001020300000000, -0.0009016400000000 ] - [ -0.0000595000000000, 0.0004974400000000, -0.0009927000000000 ] - [ -0.0000595000000000, -0.0004974400000000, -0.0009927000000000 ] - [ -0.0066025200000000, 0.0000000000000000, 0.0093921700000000 ] - [ 0.0001984900000000, 0.0000000000000000, 0.0008355700000000 ] - [ 0.0168827100000000, 0.0000000000000000, 0.0135882800000000 ] - [ 0.0008053200000000, 0.0000000000000000, 0.0011505800000000 ] - [ 0.0014961800000000, 0.0000000000000000, 0.0010690100000000 ] - [ 0.0006403700000000, 0.0000000000000000, -0.0007048400000000 ] - [ -0.0051782700000000, 0.0000000000000000, -0.0058989500000000 ] - [ 0.0007201100000000, 0.0000000000000000, -0.0013465300000000 ] - [ -0.0007779400000000, 0.0009612800000000, 0.0006027400000000 ] - [ -0.0007779400000000, -0.0009612800000000, 0.0006027400000000 ] - [ 0.0008419400000000, -0.0007094800000000, -0.0007864900000000 ] - [ 0.0008419400000000, 0.0007094800000000, -0.0007864900000000 ] - [ -0.0006941900000000, 0.0022691300000000, -0.0003917000000000 ] - [ -0.0005202100000000, 0.0001744300000000, 0.0038991600000000 ] - [ -0.0000909100000000, 0.0001066900000000, -0.0013427400000000 ] - [ -0.0001230800000000, 0.0013778700000000, -0.0025497200000000 ] - [ -0.0005202100000000, -0.0001744300000000, 0.0038991600000000 ] - [ -0.0006941900000000, -0.0022691300000000, -0.0003917000000000 ] - [ -0.0001230800000000, -0.0013778700000000, -0.0025497200000000 ] - [ -0.0000909100000000, -0.0001066900000000, -0.0013427400000000 ] - [ -0.0022418200000000, 0.0000000000000000, 0.0041409300000000 ] - [ -0.0002559200000000, 0.0000000000000000, -0.0004658700000000 ] - [ -0.0020902300000000, 0.0000000000000000, -0.0053981800000000 ] - [ -0.0004924900000000, 0.0000000000000000, -0.0007854300000000 ] - [ -0.0016338400000000, 0.0000000000000000, 0.0042035800000000 ] - [ -0.0005935100000000, 0.0000000000000000, 0.0008477200000000 ] - [ -0.0002258900000000, 0.0000000000000000, -0.0013212600000000 ] - [ -0.0004192900000000, 0.0000000000000000, 0.0004595200000000 ] - [ -0.0002745000000000, 0.0006132600000000, 0.0008564900000000 ] - [ -0.0004935400000000, 0.0005662600000000, 0.0012996600000000 ] - [ -0.0005434300000000, 0.0003187500000000, 0.0006314000000000 ] - [ -0.0003493700000000, 0.0008398000000000, 0.0002420000000000 ] - [ -0.0004935400000000, -0.0005662600000000, 0.0012996600000000 ] - [ -0.0002745000000000, -0.0006132600000000, 0.0008564900000000 ] - [ -0.0003493700000000, -0.0008398000000000, 0.0002420000000000 ] - [ -0.0005434300000000, -0.0003187500000000, 0.0006314000000000 ] - [ 0.0015852600000000, 0.0001734600000000, 0.0005029500000000 ] - [ 0.0015852600000000, -0.0001734600000000, 0.0005029500000000 ] - [ 0.0001302300000000, -0.0003350200000000, -0.0007202100000000 ] - [ 0.0001302300000000, 0.0003350200000000, -0.0007202100000000 ] - [ 0.0014897400000000, 0.0000000000000000, -0.0018525200000000 ] - [ -0.0005504200000000, 0.0000000000000000, -0.0001406000000000 ] - [ -0.0050562800000000, 0.0000000000000000, 0.0012090100000000 ] - [ -0.0008565000000000, 0.0000000000000000, 0.0001518800000000 ] - [ 0.0020299400000000, 0.0017373100000000, -0.0046466300000000 ] - [ 0.0006173100000000, 0.0001383600000000, -0.0010259900000000 ] - [ 0.0017277500000000, 0.0016242100000000, 0.0071458200000000 ] - [ 0.0003332600000000, 0.0010078200000000, -0.0003822000000000 ] - [ 0.0020299400000000, -0.0017373100000000, -0.0046466300000000 ] - [ 0.0006173100000000, -0.0001383600000000, -0.0010259900000000 ] - [ 0.0017277500000000, -0.0016242100000000, 0.0071458200000000 ] - [ 0.0003332600000000, -0.0010078200000000, -0.0003822000000000 ] - [ 0.0003716300000000, 0.0003541600000000, -0.0021442800000000 ] - [ 0.0003716300000000, -0.0003541600000000, -0.0021442800000000 ] - [ 0.0005270000000000, -0.0009890500000000, 0.0021162100000000 ] - [ 0.0005270000000000, 0.0009890500000000, 0.0021162100000000 ] - [ 0.0006107000000000, 0.0000578200000000, 0.0003933600000000 ] - [ 0.0006107000000000, -0.0000578200000000, 0.0003933600000000 ] - [ 0.0002813200000000, -0.0001908300000000, 0.0009679100000000 ] - [ 0.0002813200000000, 0.0001908300000000, 0.0009679100000000 ] - [ -0.0000248000000000, 0.0004952700000000, 0.0000003400000000 ] - [ 0.0003318300000000, 0.0005572200000000, 0.0005661100000000 ] - [ 0.0020089900000000, -0.0003409300000000, 0.0013613900000000 ] - [ 0.0003404600000000, 0.0006238700000000, 0.0009132900000000 ] - [ -0.0000248000000000, -0.0004952700000000, 0.0000003400000000 ] - [ 0.0003318300000000, -0.0005572200000000, 0.0005661100000000 ] - [ 0.0020089900000000, 0.0003409300000000, 0.0013613900000000 ] - [ 0.0003404600000000, -0.0006238700000000, 0.0009132900000000 ] - [ -0.0019738600000000, 0.0000000000000000, -0.0020010500000000 ] - [ -0.0007729600000000, 0.0000000000000000, -0.0003437900000000 ] - [ -0.0069361100000000, 0.0000000000000000, 0.0070107900000000 ] - [ -0.0008317300000000, 0.0000000000000000, 0.0002584500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002619600000000, -0.0002589700000000, -0.0024861700000000 ] - [ 0.0000838600000000, -0.0001173400000000, -0.0005113600000000 ] - [ -0.0002670500000000, 0.0001596600000000, 0.0052195000000000 ] - [ 0.0000521700000000, -0.0000435800000000, 0.0005140500000000 ] - [ 0.0002619600000000, 0.0002589700000000, -0.0024861700000000 ] - [ 0.0000838600000000, 0.0001173400000000, -0.0005113600000000 ] - [ -0.0002670500000000, -0.0001596600000000, 0.0052195000000000 ] - [ 0.0000521700000000, 0.0000435800000000, 0.0005140500000000 ] - [ 0.0011271500000000, 0.0000000000000000, 0.0514779600000000 ] - [ 0.0008796500000000, 0.0000000000000000, 0.0017507200000000 ] - [ 0.0004200900000000, 0.0000000000000000, -0.0038929100000000 ] - [ 0.0005201500000000, 0.0000000000000000, 0.0007574700000000 ] - [ 0.0012837900000000, 0.0000000000000000, -0.0007904500000000 ] - [ 0.0005744500000000, 0.0000000000000000, -0.0012006900000000 ] - [ 0.0001324500000000, 0.0000000000000000, -0.0019823800000000 ] - [ 0.0005347800000000, 0.0000000000000000, -0.0011409100000000 ] - [ -0.0041331700000000, -0.0019041000000000, -0.0025010100000000 ] - [ -0.0003281900000000, 0.0004642500000000, -0.0004357900000000 ] - [ 0.0032440800000000, 0.0036197200000000, -0.0033311800000000 ] - [ 0.0001454500000000, -0.0004102900000000, 0.0002138300000000 ] - [ -0.0041331700000000, 0.0019041000000000, -0.0025010100000000 ] - [ -0.0003281900000000, -0.0004642500000000, -0.0004357900000000 ] - [ 0.0032440800000000, -0.0036197200000000, -0.0033311800000000 ] - [ 0.0001454500000000, 0.0004102900000000, 0.0002138300000000 ] - [ 0.0000934400000000, 0.0030603200000000, 0.0000105800000000 ] - [ 0.0000934400000000, -0.0030603200000000, 0.0000105800000000 ] - [ -0.0003935100000000, -0.0037289200000000, 0.0000025100000000 ] - [ -0.0003935100000000, 0.0037289200000000, 0.0000025100000000 ] - [ -0.0005564500000000, 0.0000296700000000, -0.0016333300000000 ] - [ -0.0005564500000000, -0.0000296700000000, -0.0016333300000000 ] - [ -0.0008895100000000, -0.0004924800000000, -0.0005577900000000 ] - [ -0.0008895100000000, 0.0004924800000000, -0.0005577900000000 ] - [ -0.0029050200000000, 0.0033469200000000, 0.0049913100000000 ] - [ -0.0029050200000000, -0.0033469200000000, 0.0049913100000000 ] - [ -0.0003229100000000, -0.0006363200000000, -0.0006692500000000 ] - [ -0.0003229100000000, 0.0006363200000000, -0.0006692500000000 ] - [ 0.0000158900000000, 0.0001040500000000, -0.0010734600000000 ] - [ 0.0000158900000000, -0.0001040500000000, -0.0010734600000000 ] - [ -0.0010936900000000, -0.0004957200000000, -0.0009893900000000 ] - [ -0.0010936900000000, 0.0004957200000000, -0.0009893900000000 ] - [ 0.0078387800000000, 0.0000000000000000, -0.0074488100000000 ] - [ 0.0009571700000000, 0.0000000000000000, 0.0011433600000000 ] - [ -0.0155502500000000, 0.0000000000000000, -0.0115328200000000 ] - [ 0.0003508300000000, 0.0000000000000000, 0.0008255900000000 ] - [ -0.0003578200000000, 0.0000000000000000, -0.0030475600000000 ] - [ 0.0005115300000000, 0.0000000000000000, -0.0012756800000000 ] - [ 0.0063807300000000, 0.0000000000000000, 0.0039279500000000 ] - [ 0.0004331600000000, 0.0000000000000000, -0.0006369300000000 ] - [ 0.0022324500000000, -0.0009550900000000, -0.0005422200000000 ] - [ 0.0022324500000000, 0.0009550900000000, -0.0005422200000000 ] - [ 0.0006313900000000, 0.0007088600000000, 0.0008545600000000 ] - [ 0.0006313900000000, -0.0007088600000000, 0.0008545600000000 ] - [ -0.0001270600000000, -0.0011507700000000, -0.0011059500000000 ] - [ -0.0003291300000000, 0.0008239600000000, -0.0054254100000000 ] - [ -0.0007304200000000, 0.0009928100000000, -0.0001530800000000 ] - [ -0.0006888400000000, -0.0002544100000000, 0.0010487400000000 ] - [ -0.0003291300000000, -0.0008239600000000, -0.0054254100000000 ] - [ -0.0001270600000000, 0.0011507700000000, -0.0011059500000000 ] - [ -0.0006888400000000, 0.0002544100000000, 0.0010487400000000 ] - [ -0.0007304200000000, -0.0009928100000000, -0.0001530800000000 ] - [ 0.0015049900000000, 0.0000000000000000, -0.0054470500000000 ] - [ -0.0006341900000000, 0.0000000000000000, -0.0008054300000000 ] - [ 0.0011848200000000, 0.0000000000000000, 0.0041183400000000 ] - [ -0.0003982100000000, 0.0000000000000000, -0.0004815300000000 ] - [ 0.0007311500000000, 0.0000000000000000, -0.0029466100000000 ] - [ -0.0002987500000000, 0.0000000000000000, 0.0004302100000000 ] - [ -0.0006632800000000, 0.0000000000000000, 0.0026024500000000 ] - [ -0.0004720400000000, 0.0000000000000000, 0.0008118400000000 ] - [ -0.0005490800000000, 0.0004911400000000, 0.0006386500000000 ] - [ -0.0003313600000000, 0.0005388800000000, 0.0001947700000000 ] - [ -0.0002790300000000, 0.0007843000000000, 0.0008653700000000 ] - [ -0.0004765200000000, 0.0002655200000000, 0.0012578300000000 ] - [ -0.0003313600000000, -0.0005388800000000, 0.0001947700000000 ] - [ -0.0005490800000000, -0.0004911400000000, 0.0006386500000000 ] - [ -0.0004765200000000, -0.0002655200000000, 0.0012578300000000 ] - [ -0.0002790300000000, -0.0007843000000000, 0.0008653700000000 ] - [ -0.0001149500000000, -0.0001758100000000, -0.0005689800000000 ] - [ -0.0001149500000000, 0.0001758100000000, -0.0005689800000000 ] - [ 0.0013367700000000, 0.0003325100000000, 0.0006598900000000 ] - [ 0.0013367700000000, -0.0003325100000000, 0.0006598900000000 ] - [ -0.0029839100000000, 0.0000000000000000, 0.0019236300000000 ] - [ -0.0009210300000000, 0.0000000000000000, 0.0002049500000000 ] - [ 0.0035758000000000, 0.0000000000000000, -0.0011396300000000 ] - [ -0.0006203700000000, 0.0000000000000000, -0.0000849100000000 ] - [ -0.0012304100000000, -0.0006458000000000, 0.0031706100000000 ] - [ 0.0002052100000000, 0.0009667700000000, -0.0004711400000000 ] - [ -0.0006716300000000, -0.0003240400000000, -0.0083902700000000 ] - [ 0.0004917200000000, 0.0000950500000000, -0.0011111400000000 ] - [ -0.0012304100000000, 0.0006458000000000, 0.0031706100000000 ] - [ 0.0002052100000000, -0.0009667700000000, -0.0004711400000000 ] - [ -0.0006716300000000, 0.0003240400000000, -0.0083902700000000 ] - [ 0.0004917200000000, -0.0000950500000000, -0.0011111400000000 ] - [ 0.0005225900000000, -0.0003574900000000, 0.0008700100000000 ] - [ 0.0005225900000000, 0.0003574900000000, 0.0008700100000000 ] - [ 0.0003655200000000, 0.0009922300000000, -0.0033756500000000 ] - [ 0.0003655200000000, -0.0009922300000000, -0.0033756500000000 ] - [ 0.0002787400000000, -0.0000612100000000, 0.0008720100000000 ] - [ 0.0002787400000000, 0.0000612100000000, 0.0008720100000000 ] - [ 0.0006095900000000, 0.0001906700000000, 0.0003039400000000 ] - [ 0.0006095900000000, -0.0001906700000000, 0.0003039400000000 ] - [ 0.0008507300000000, 0.0006025700000000, 0.0014925100000000 ] - [ 0.0004878500000000, 0.0005504900000000, 0.0009304000000000 ] - [ -0.0012017100000000, 0.0014565700000000, 0.0001408800000000 ] - [ 0.0004814000000000, 0.0004795800000000, 0.0005829300000000 ] - [ 0.0008507300000000, -0.0006025700000000, 0.0014925100000000 ] - [ 0.0004878500000000, -0.0005504900000000, 0.0009304000000000 ] - [ -0.0012017100000000, -0.0014565700000000, 0.0001408800000000 ] - [ 0.0004814000000000, -0.0004795800000000, 0.0005829300000000 ] - [ 0.0005177900000000, 0.0000000000000000, 0.0019372500000000 ] - [ -0.0006968400000000, 0.0000000000000000, 0.0002774800000000 ] - [ 0.0052401500000000, 0.0000000000000000, -0.0070147900000000 ] - [ -0.0006450300000000, 0.0000000000000000, -0.0003247100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005256600000000, -0.0002588200000000, -0.0001183900000000 ] - [ 0.0012742100000000, -0.0003564600000000, -0.0006128400000000 ] - [ 0.0009076300000000, -0.0004470500000000, -0.0000912800000000 ] - [ 0.0037397200000000, -0.0001417500000000, 0.0002910300000000 ] - [ 0.0012742100000000, 0.0003564600000000, -0.0006128400000000 ] - [ 0.0005256600000000, 0.0002588200000000, -0.0001183900000000 ] - [ 0.0037397200000000, 0.0001417500000000, 0.0002910300000000 ] - [ 0.0009076300000000, 0.0004470500000000, -0.0000912800000000 ] - [ 0.0009987000000000, -0.0066450800000000, 0.0035163600000000 ] - [ 0.0009987000000000, 0.0066450800000000, 0.0035163600000000 ] - [ -0.0007387500000000, -0.0003324700000000, 0.0009228900000000 ] - [ -0.0007387500000000, 0.0003324700000000, 0.0009228900000000 ] - [ 0.0019490000000000, 0.0010969200000000, -0.0005861800000000 ] - [ 0.0019490000000000, -0.0010969200000000, -0.0005861800000000 ] - [ 0.0018560900000000, 0.0008451800000000, -0.0016929800000000 ] - [ 0.0018560900000000, -0.0008451800000000, -0.0016929800000000 ] - [ -0.0009807500000000, 0.0008659800000000, -0.0004319100000000 ] - [ -0.0067522900000000, -0.0119454600000000, 0.0114625600000000 ] - [ -0.0007029100000000, 0.0004017600000000, 0.0000176000000000 ] - [ -0.0019280400000000, -0.0019075500000000, -0.0038636500000000 ] - [ -0.0067522900000000, 0.0119454600000000, 0.0114625600000000 ] - [ -0.0009807500000000, -0.0008659800000000, -0.0004319100000000 ] - [ -0.0019280400000000, 0.0019075500000000, -0.0038636500000000 ] - [ -0.0007029100000000, -0.0004017600000000, 0.0000176000000000 ] - [ 0.0104652000000000, 0.0000000000000000, -0.0151256900000000 ] - [ -0.0007488300000000, 0.0000000000000000, 0.0009494200000000 ] - [ 0.0010514200000000, 0.0000000000000000, 0.0084238600000000 ] - [ -0.0009344700000000, 0.0000000000000000, 0.0015560400000000 ] - [ 0.0000336400000000, 0.0000000000000000, -0.0002454200000000 ] - [ -0.0003283200000000, 0.0000000000000000, -0.0011117100000000 ] - [ 0.0176664900000000, 0.0000000000000000, -0.0069656600000000 ] - [ -0.0002761600000000, 0.0000000000000000, -0.0010347500000000 ] - [ -0.2870283700000000, 0.0000000000000000, 0.0140745000000000 ] - [ -0.0018993900000000, 0.0000000000000000, 0.0015094000000000 ] - [ -0.0015375300000000, 0.0000000000000000, 0.0011137100000000 ] - [ -0.0011036000000000, 0.0000000000000000, 0.0011620700000000 ] - [ 0.0047452600000000, 0.0000000000000000, -0.0000426100000000 ] - [ 0.0001241500000000, 0.0000000000000000, -0.0008827300000000 ] - [ 0.0006319300000000, 0.0000000000000000, -0.0022469400000000 ] - [ 0.0001083700000000, 0.0000000000000000, -0.0007539100000000 ] - [ 0.0021971300000000, -0.0014738400000000, 0.0004375400000000 ] - [ 0.0021971300000000, 0.0014738400000000, 0.0004375400000000 ] - [ 0.0022006800000000, -0.0009472300000000, 0.0017713900000000 ] - [ 0.0022006800000000, 0.0009472300000000, 0.0017713900000000 ] - [ 0.0011583200000000, 0.0005720800000000, -0.0004837800000000 ] - [ 0.0011583200000000, -0.0005720800000000, -0.0004837800000000 ] - [ -0.0017404900000000, 0.0042299300000000, -0.0017016400000000 ] - [ -0.0017404900000000, -0.0042299300000000, -0.0017016400000000 ] - [ 0.1285858400000000, 0.0000000000000000, 0.0368071800000000 ] - [ 0.0015417000000000, 0.0000000000000000, 0.0002856200000000 ] - [ 0.0016248900000000, 0.0000000000000000, 0.0003169000000000 ] - [ 0.0010339200000000, 0.0000000000000000, 0.0000976300000000 ] - [ 0.0580428300000000, 0.0490440200000000, -0.0225150100000000 ] - [ 0.0004747400000000, 0.0014552900000000, -0.0004049200000000 ] - [ 0.0007903700000000, 0.0005680000000000, -0.0007933900000000 ] - [ 0.0000685800000000, 0.0005973600000000, -0.0008826000000000 ] - [ 0.0580428300000000, -0.0490440200000000, -0.0225150100000000 ] - [ 0.0004747400000000, -0.0014552900000000, -0.0004049200000000 ] - [ 0.0007903700000000, -0.0005680000000000, -0.0007933900000000 ] - [ 0.0000685800000000, -0.0005973600000000, -0.0008826000000000 ] - [ -0.0017752600000000, 0.0005916900000000, -0.0003911600000000 ] - [ -0.0017752600000000, -0.0005916900000000, -0.0003911600000000 ] - [ -0.0008085200000000, 0.0001876900000000, -0.0013957900000000 ] - [ -0.0008085200000000, -0.0001876900000000, -0.0013957900000000 ] - [ -0.0000002800000000, -0.0022407000000000, 0.0006420600000000 ] - [ -0.0000002800000000, 0.0022407000000000, 0.0006420600000000 ] - [ -0.0003443400000000, -0.0002022200000000, 0.0002565500000000 ] - [ -0.0003443400000000, 0.0002022200000000, 0.0002565500000000 ] - [ -0.0040972400000000, 0.0012001000000000, -0.0006189900000000 ] - [ -0.0009647000000000, 0.0003310500000000, 0.0007669600000000 ] - [ -0.0011783300000000, 0.0007035000000000, 0.0011638100000000 ] - [ -0.0008666900000000, 0.0002919700000000, 0.0007670400000000 ] - [ -0.0040972400000000, -0.0012001000000000, -0.0006189900000000 ] - [ -0.0009647000000000, -0.0003310500000000, 0.0007669600000000 ] - [ -0.0011783300000000, -0.0007035000000000, 0.0011638100000000 ] - [ -0.0008666900000000, -0.0002919700000000, 0.0007670400000000 ] - [ -0.0046503300000000, 0.0000000000000000, 0.0001246100000000 ] - [ 0.0002487000000000, 0.0000000000000000, 0.0001224300000000 ] - [ -0.0003129000000000, 0.0000000000000000, 0.0006260400000000 ] - [ 0.0002979200000000, 0.0000000000000000, -0.0000233500000000 ] - [ -0.0021183700000000, 0.0001175400000000, 0.0001932800000000 ] - [ -0.0021183700000000, -0.0001175400000000, 0.0001932800000000 ] - [ -0.0022093100000000, 0.0001540800000000, -0.0000500900000000 ] - [ -0.0022093100000000, -0.0001540800000000, -0.0000500900000000 ] - [ -0.0008848900000000, 0.0027126400000000, 0.0006528700000000 ] - [ 0.0003285900000000, -0.0001228100000000, -0.0003449100000000 ] - [ -0.0014060400000000, 0.0019126300000000, -0.0023870500000000 ] - [ -0.0005143700000000, -0.0003209300000000, -0.0016046900000000 ] - [ 0.0003285900000000, 0.0001228100000000, -0.0003449100000000 ] - [ -0.0008848900000000, -0.0027126400000000, 0.0006528700000000 ] - [ -0.0005143700000000, 0.0003209300000000, -0.0016046900000000 ] - [ -0.0014060400000000, -0.0019126300000000, -0.0023870500000000 ] - [ 0.0043238600000000, 0.0000000000000000, -0.0009216800000000 ] - [ 0.0009123500000000, 0.0000000000000000, -0.0007348300000000 ] - [ 0.0290167300000000, 0.0000000000000000, -0.0086345400000000 ] - [ 0.0010128500000000, 0.0000000000000000, -0.0010117900000000 ] - [ -0.0010825300000000, 0.0000000000000000, 0.0001591200000000 ] - [ 0.0000719300000000, 0.0000000000000000, 0.0005365500000000 ] - [ -0.0029533200000000, 0.0000000000000000, 0.0019944800000000 ] - [ -0.0000331900000000, 0.0000000000000000, 0.0004246100000000 ] - [ 0.0004329600000000, 0.0000788200000000, 0.0004459800000000 ] - [ 0.0002131300000000, 0.0010543500000000, 0.0007625700000000 ] - [ -0.0003535800000000, -0.0038534400000000, 0.0028973600000000 ] - [ 0.0005611900000000, 0.0018732900000000, 0.0011712300000000 ] - [ 0.0002131300000000, -0.0010543500000000, 0.0007625700000000 ] - [ 0.0004329600000000, -0.0000788200000000, 0.0004459800000000 ] - [ 0.0005611900000000, -0.0018732900000000, 0.0011712300000000 ] - [ -0.0003535800000000, 0.0038534400000000, 0.0028973600000000 ] - [ 0.0000527500000000, -0.0022869200000000, -0.0021198900000000 ] - [ 0.0000527500000000, 0.0022869200000000, -0.0021198900000000 ] - [ 0.0022887700000000, -0.0006036500000000, -0.0003222300000000 ] - [ 0.0022887700000000, 0.0006036500000000, -0.0003222300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005252500000000, 0.0002576300000000, 0.0001176600000000 ] - [ -0.0012738900000000, 0.0003579700000000, 0.0006121600000000 ] - [ -0.0009092800000000, 0.0004456600000000, 0.0000899000000000 ] - [ -0.0037287600000000, 0.0001521600000000, -0.0002896300000000 ] - [ -0.0012738900000000, -0.0003579700000000, 0.0006121600000000 ] - [ -0.0005252500000000, -0.0002576300000000, 0.0001176600000000 ] - [ -0.0037287600000000, -0.0001521600000000, -0.0002896300000000 ] - [ -0.0009092800000000, -0.0004456600000000, 0.0000899000000000 ] - [ 0.0002004500000000, 0.0066337900000000, -0.0011645600000000 ] - [ 0.0002004500000000, -0.0066337900000000, -0.0011645600000000 ] - [ 0.0019516400000000, 0.0003331400000000, 0.0014342300000000 ] - [ 0.0019516400000000, -0.0003331400000000, 0.0014342300000000 ] - [ -0.0007289400000000, -0.0010960400000000, -0.0017719800000000 ] - [ -0.0007289400000000, 0.0010960400000000, -0.0017719800000000 ] - [ -0.0006402100000000, -0.0008485300000000, -0.0006596900000000 ] - [ -0.0006402100000000, 0.0008485300000000, -0.0006596900000000 ] - [ 0.0009833100000000, -0.0008626900000000, 0.0004320600000000 ] - [ 0.0067975300000000, 0.0119269900000000, -0.0114546700000000 ] - [ 0.0007041000000000, -0.0004010100000000, -0.0000187100000000 ] - [ 0.0019458200000000, 0.0019145600000000, 0.0038727600000000 ] - [ 0.0067975300000000, -0.0119269900000000, -0.0114546700000000 ] - [ 0.0009833100000000, 0.0008626900000000, 0.0004320600000000 ] - [ 0.0019458200000000, -0.0019145600000000, 0.0038727600000000 ] - [ 0.0007041000000000, 0.0004010100000000, -0.0000187100000000 ] - [ -0.0116322500000000, 0.0000000000000000, 0.0173070200000000 ] - [ -0.0004697300000000, 0.0000000000000000, 0.0014056700000000 ] - [ -0.0022694800000000, 0.0000000000000000, -0.0060159900000000 ] - [ -0.0002834200000000, 0.0000000000000000, 0.0007971700000000 ] - [ -0.0012415400000000, 0.0000000000000000, -0.0021010200000000 ] - [ -0.0008875700000000, 0.0000000000000000, -0.0012439000000000 ] - [ -0.0189828700000000, 0.0000000000000000, 0.0045950400000000 ] - [ -0.0009394300000000, 0.0000000000000000, -0.0013220600000000 ] - [ 0.2933418700000000, 0.0000000000000000, -0.0055012500000000 ] - [ 0.0007548000000000, 0.0000000000000000, 0.0004695600000000 ] - [ 0.0003794600000000, 0.0000000000000000, 0.0008636200000000 ] - [ -0.0000514700000000, 0.0000000000000000, 0.0008215800000000 ] - [ -0.0058808300000000, 0.0000000000000000, -0.0019464800000000 ] - [ -0.0012800600000000, 0.0000000000000000, -0.0011028000000000 ] - [ -0.0017850100000000, 0.0000000000000000, 0.0002683500000000 ] - [ -0.0012674700000000, 0.0000000000000000, -0.0012289500000000 ] - [ -0.0010452600000000, 0.0014715500000000, 0.0015449800000000 ] - [ -0.0010452600000000, -0.0014715500000000, 0.0015449800000000 ] - [ -0.0010428200000000, 0.0009366500000000, 0.0002104000000000 ] - [ -0.0010428200000000, -0.0009366500000000, 0.0002104000000000 ] - [ -0.0000107200000000, -0.0005695200000000, -0.0014947300000000 ] - [ -0.0000107200000000, 0.0005695200000000, -0.0014947300000000 ] - [ 0.0029079200000000, -0.0042465700000000, -0.0002849200000000 ] - [ 0.0029079200000000, 0.0042465700000000, -0.0002849200000000 ] - [ -0.1351224500000000, 0.0000000000000000, -0.0405803900000000 ] - [ -0.0000777100000000, 0.0000000000000000, -0.0002196100000000 ] - [ -0.0001509000000000, 0.0000000000000000, -0.0002461600000000 ] - [ 0.0004305300000000, 0.0000000000000000, -0.0000343400000000 ] - [ -0.0586484600000000, -0.0464191200000000, 0.0202393700000000 ] - [ -0.0012954900000000, -0.0003534600000000, -0.0010916000000000 ] - [ -0.0016042000000000, 0.0005390300000000, -0.0007045400000000 ] - [ -0.0008879800000000, 0.0005090000000000, -0.0006163900000000 ] - [ -0.0586484600000000, 0.0464191200000000, 0.0202393700000000 ] - [ -0.0012954900000000, 0.0003534600000000, -0.0010916000000000 ] - [ -0.0016042000000000, -0.0005390300000000, -0.0007045400000000 ] - [ -0.0008879800000000, -0.0005090000000000, -0.0006163900000000 ] - [ 0.0008852600000000, -0.0005877100000000, -0.0008828200000000 ] - [ 0.0008852600000000, 0.0005877100000000, -0.0008828200000000 ] - [ -0.0000842500000000, -0.0001846400000000, 0.0001293700000000 ] - [ -0.0000842500000000, 0.0001846400000000, 0.0001293700000000 ] - [ -0.0008986800000000, 0.0022442600000000, 0.0006294700000000 ] - [ -0.0008986800000000, -0.0022442600000000, 0.0006294700000000 ] - [ -0.0005506200000000, 0.0002000300000000, 0.0010086500000000 ] - [ -0.0005506200000000, -0.0002000300000000, 0.0010086500000000 ] - [ 0.0032700200000000, -0.0000963600000000, 0.0021226400000000 ] - [ 0.0001428900000000, 0.0007710300000000, 0.0007277500000000 ] - [ 0.0003553700000000, 0.0004004500000000, 0.0003280000000000 ] - [ 0.0000500100000000, 0.0008201900000000, 0.0007313100000000 ] - [ 0.0032700200000000, 0.0000963600000000, 0.0021226400000000 ] - [ 0.0001428900000000, -0.0007710300000000, 0.0007277500000000 ] - [ 0.0003553700000000, -0.0004004500000000, 0.0003280000000000 ] - [ 0.0000500100000000, -0.0008201900000000, 0.0007313100000000 ] - [ 0.0060858900000000, 0.0000000000000000, -0.0001828200000000 ] - [ 0.0012280400000000, 0.0000000000000000, -0.0001915700000000 ] - [ 0.0017818300000000, 0.0000000000000000, -0.0006967400000000 ] - [ 0.0011671500000000, 0.0000000000000000, -0.0000410900000000 ] - [ 0.0006459500000000, -0.0001162100000000, -0.0001265700000000 ] - [ 0.0006459500000000, 0.0001162100000000, -0.0001265700000000 ] - [ 0.0007425900000000, -0.0001499000000000, 0.0001128700000000 ] - [ 0.0007425900000000, 0.0001499000000000, 0.0001128700000000 ] - [ 0.0017104000000000, -0.0016011700000000, -0.0021496600000000 ] - [ 0.0004934800000000, 0.0012255800000000, -0.0011522800000000 ] - [ 0.0022227700000000, -0.0007885000000000, 0.0008810300000000 ] - [ 0.0013356500000000, 0.0014309200000000, 0.0001085600000000 ] - [ 0.0004934800000000, -0.0012255800000000, -0.0011522800000000 ] - [ 0.0017104000000000, 0.0016011700000000, -0.0021496600000000 ] - [ 0.0013356500000000, -0.0014309200000000, 0.0001085600000000 ] - [ 0.0022227700000000, 0.0007885000000000, 0.0008810300000000 ] - [ -0.0034189900000000, 0.0000000000000000, -0.0003591900000000 ] - [ -0.0000195300000000, 0.0000000000000000, -0.0005240000000000 ] - [ -0.0280391600000000, 0.0000000000000000, 0.0063748700000000 ] - [ -0.0001189700000000, 0.0000000000000000, -0.0002629600000000 ] - [ 0.0019705700000000, 0.0000000000000000, 0.0011057700000000 ] - [ 0.0008210300000000, 0.0000000000000000, 0.0007359200000000 ] - [ 0.0038430500000000, 0.0000000000000000, -0.0007276300000000 ] - [ 0.0009255700000000, 0.0000000000000000, 0.0008325200000000 ] - [ 0.0003841200000000, 0.0010240300000000, 0.0010478100000000 ] - [ 0.0006043500000000, 0.0000545500000000, 0.0007345400000000 ] - [ 0.0011828200000000, 0.0049792700000000, -0.0014120700000000 ] - [ 0.0002526000000000, -0.0007695600000000, 0.0003262400000000 ] - [ 0.0006043500000000, -0.0000545500000000, 0.0007345400000000 ] - [ 0.0003841200000000, -0.0010240300000000, 0.0010478100000000 ] - [ 0.0002526000000000, 0.0007695600000000, 0.0003262400000000 ] - [ 0.0011828200000000, -0.0049792700000000, -0.0014120700000000 ] - [ -0.0015276700000000, 0.0022915100000000, 0.0020530400000000 ] - [ -0.0015276700000000, -0.0022915100000000, 0.0020530400000000 ] - [ -0.0037719900000000, 0.0005990300000000, 0.0002559200000000 ] - [ -0.0037719900000000, -0.0005990300000000, 0.0002559200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003677700000000, 0.0011379900000000, 0.0001648500000000 ] - [ 0.0004244600000000, -0.0012442600000000, -0.0002331500000000 ] - [ -0.0009013200000000, 0.0017121600000000, 0.0002200500000000 ] - [ 0.0027783000000000, -0.0015823000000000, 0.0000828200000000 ] - [ -0.0004283600000000, -0.0012390500000000, 0.0002364000000000 ] - [ 0.0003655500000000, 0.0011334200000000, -0.0001623000000000 ] - [ -0.0027840100000000, -0.0015732100000000, -0.0000905300000000 ] - [ 0.0008989500000000, 0.0017079200000000, -0.0002226400000000 ] - [ -0.0037762400000000, 0.0129141000000000, -0.0021944100000000 ] - [ 0.0050436700000000, 0.0129741700000000, 0.0045363600000000 ] - [ 0.0005533600000000, 0.0003600900000000, 0.0018233600000000 ] - [ 0.0006656500000000, 0.0003530600000000, 0.0005396700000000 ] - [ 0.0014338100000000, 0.0002719700000000, -0.0010774100000000 ] - [ -0.0002283600000000, 0.0002672600000000, -0.0012835500000000 ] - [ 0.0009418300000000, 0.0001544700000000, -0.0016751600000000 ] - [ 0.0002661200000000, 0.0001505600000000, -0.0006821100000000 ] - [ 0.0000409500000000, 0.0023758300000000, 0.0004960600000000 ] - [ -0.0108938800000000, 0.0047527000000000, -0.0159665600000000 ] - [ -0.0001036400000000, 0.0020496400000000, -0.0012169100000000 ] - [ -0.0017187400000000, -0.0009183800000000, 0.0061875000000000 ] - [ 0.0108479500000000, 0.0047541100000000, 0.0158485700000000 ] - [ -0.0000380000000000, 0.0023760100000000, -0.0005017800000000 ] - [ 0.0017070700000000, -0.0008971500000000, -0.0061500300000000 ] - [ 0.0001051000000000, 0.0020552500000000, 0.0012247100000000 ] - [ -0.0006296900000000, -0.0178329800000000, 0.0012073500000000 ] - [ -0.0006041400000000, 0.0019310300000000, 0.0011774900000000 ] - [ -0.0006077500000000, -0.0048326500000000, 0.0011722700000000 ] - [ -0.0006054700000000, 0.0020681600000000, 0.0011791200000000 ] - [ -0.0006077300000000, -0.0019070100000000, -0.0011787900000000 ] - [ -0.0006077800000000, 0.0012651100000000, -0.0011790300000000 ] - [ -0.0005980800000000, -0.0029018000000000, -0.0011790900000000 ] - [ -0.0006083100000000, 0.0018063600000000, -0.0011803500000000 ] - [ -0.0044175100000000, -0.2975886500000000, 0.0045069600000000 ] - [ -0.0005740900000000, 0.0035985300000000, 0.0009875100000000 ] - [ -0.0005716200000000, -0.0012792500000000, 0.0009866000000000 ] - [ -0.0005734000000000, 0.0014527800000000, 0.0009929700000000 ] - [ -0.0005865000000000, -0.0014792500000000, -0.0009927600000000 ] - [ -0.0005815500000000, 0.0014006200000000, -0.0009921400000000 ] - [ -0.0005814300000000, -0.0014285200000000, -0.0009959700000000 ] - [ -0.0005804100000000, 0.0012612300000000, -0.0009926900000000 ] - [ -0.0003696600000000, 0.0012335000000000, 0.0030446100000000 ] - [ 0.0015142400000000, 0.0012190800000000, -0.0010631400000000 ] - [ -0.0008944000000000, 0.0012258200000000, -0.0001891900000000 ] - [ 0.0020524700000000, 0.0012267100000000, 0.0021740900000000 ] - [ 0.0011446100000000, 0.0010514700000000, -0.0002555700000000 ] - [ 0.0000030400000000, 0.0010512100000000, -0.0017247300000000 ] - [ 0.0047922000000000, 0.0016541300000000, -0.0017944100000000 ] - [ -0.0036844000000000, 0.0016549900000000, -0.0001873600000000 ] - [ 0.0011144200000000, 0.0292330000000000, 0.0001680500000000 ] - [ 0.0007393900000000, -0.0016010600000000, 0.0000349100000000 ] - [ 0.0007346500000000, 0.0015002000000000, 0.0000309600000000 ] - [ 0.0007327800000000, -0.0013644400000000, 0.0000285100000000 ] - [ 0.0504549500000000, 0.1190471500000000, -0.0412313000000000 ] - [ -0.0010807600000000, -0.0030749100000000, -0.0011949900000000 ] - [ -0.0003735700000000, 0.0019620200000000, -0.0009108300000000 ] - [ -0.0004116900000000, -0.0006401900000000, -0.0005491300000000 ] - [ -0.0478169700000000, 0.1130196500000000, 0.0367446100000000 ] - [ 0.0002566900000000, -0.0041826200000000, -0.0002969100000000 ] - [ -0.0004530200000000, 0.0008506300000000, -0.0005854600000000 ] - [ -0.0004092600000000, -0.0017540300000000, -0.0009522700000000 ] - [ 0.0017452400000000, -0.0011092000000000, -0.0016923500000000 ] - [ -0.0026338300000000, -0.0011010000000000, 0.0004310300000000 ] - [ 0.0000569300000000, -0.0002716300000000, 0.0004553300000000 ] - [ -0.0009482400000000, -0.0002687800000000, -0.0017195500000000 ] - [ -0.0023872100000000, -0.0016265400000000, 0.0005822300000000 ] - [ 0.0015097400000000, -0.0016334600000000, 0.0006900400000000 ] - [ -0.0004033900000000, 0.0000191000000000, 0.0001490300000000 ] - [ -0.0004862300000000, 0.0000206400000000, 0.0011091000000000 ] - [ -0.0004038600000000, 0.0018693500000000, 0.0010118600000000 ] - [ -0.0004701200000000, -0.0005993200000000, 0.0005778400000000 ] - [ -0.0003238600000000, 0.0016413600000000, 0.0008533400000000 ] - [ -0.0004975600000000, -0.0004442700000000, 0.0007084000000000 ] - [ -0.0004192000000000, 0.0007599800000000, 0.0004794600000000 ] - [ -0.0003477300000000, -0.0017103900000000, 0.0009216600000000 ] - [ -0.0004941500000000, 0.0005298400000000, 0.0006429000000000 ] - [ -0.0003255400000000, -0.0015450100000000, 0.0007830900000000 ] - [ 0.0007483100000000, 0.0018202500000000, -0.0000366200000000 ] - [ 0.0007355600000000, -0.0010828400000000, -0.0000315400000000 ] - [ 0.0007311600000000, 0.0011010200000000, -0.0000298700000000 ] - [ 0.0007433600000000, -0.0009228400000000, -0.0000370200000000 ] - [ -0.0003309800000000, -0.0001684900000000, -0.0006692900000000 ] - [ -0.0011372700000000, -0.0001648600000000, 0.0007348300000000 ] - [ 0.0001411900000000, -0.0003457000000000, -0.0001061600000000 ] - [ -0.0016080600000000, -0.0003432700000000, 0.0001716900000000 ] - [ 0.0017112900000000, 0.0017082300000000, -0.0024568000000000 ] - [ 0.0003341500000000, -0.0003555200000000, -0.0002827700000000 ] - [ 0.0027338800000000, 0.0000803600000000, 0.0018574200000000 ] - [ -0.0008326700000000, -0.0011597300000000, -0.0021126500000000 ] - [ 0.0004860300000000, -0.0014720900000000, -0.0012167400000000 ] - [ -0.0008781100000000, 0.0006141800000000, 0.0009515000000000 ] - [ 0.0016544300000000, -0.0022657200000000, 0.0006145000000000 ] - [ -0.0019245100000000, -0.0010263800000000, -0.0033606600000000 ] - [ 0.0004395500000000, 0.0040615100000000, -0.0006292100000000 ] - [ 0.0004439700000000, -0.0011253000000000, -0.0006318400000000 ] - [ 0.0004694600000000, 0.0277076800000000, -0.0011424900000000 ] - [ 0.0004442500000000, -0.0015534300000000, -0.0006378800000000 ] - [ 0.0004474600000000, 0.0008704400000000, 0.0006370800000000 ] - [ 0.0004455400000000, -0.0007770900000000, 0.0006230500000000 ] - [ 0.0004443800000000, 0.0013550000000000, 0.0006283200000000 ] - [ 0.0004464600000000, -0.0010133500000000, 0.0006396300000000 ] - [ -0.0014664200000000, 0.0002482900000000, -0.0010426200000000 ] - [ 0.0007598200000000, -0.0003829900000000, 0.0009000600000000 ] - [ -0.0012803900000000, 0.0010400100000000, 0.0014459900000000 ] - [ 0.0015556600000000, -0.0009670300000000, 0.0002674000000000 ] - [ 0.0000626400000000, -0.0014930400000000, 0.0005956700000000 ] - [ 0.0022983600000000, -0.0008565300000000, 0.0025413600000000 ] - [ -0.0007262400000000, -0.0020742000000000, 0.0012264600000000 ] - [ 0.0021209000000000, -0.0000445700000000, 0.0000411900000000 ] - [ -0.0010210600000000, -0.0011336900000000, -0.0011258600000000 ] - [ -0.0004543100000000, -0.0011355700000000, 0.0010621200000000 ] - [ -0.0038764000000000, -0.0030662100000000, 0.0026540900000000 ] - [ 0.0024249000000000, -0.0030995800000000, -0.0027395000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000935100000000, 0.0000618100000000, 0.0004272200000000 ] - [ -0.0000689800000000, 0.0004926500000000, 0.0016949700000000 ] - [ -0.0003038300000000, 0.0001010800000000, -0.0004540700000000 ] - [ -0.0004071200000000, -0.0006493600000000, -0.0019822800000000 ] - [ -0.0000689800000000, -0.0004926500000000, 0.0016949700000000 ] - [ -0.0000935100000000, -0.0000618100000000, 0.0004272200000000 ] - [ -0.0004071200000000, 0.0006493600000000, -0.0019822800000000 ] - [ -0.0003038300000000, -0.0001010800000000, -0.0004540700000000 ] - [ 0.0008797400000000, 0.0012395900000000, -0.0028398000000000 ] - [ 0.0008797400000000, -0.0012395900000000, -0.0028398000000000 ] - [ 0.0010147100000000, -0.0008041600000000, 0.0028347700000000 ] - [ 0.0010147100000000, 0.0008041600000000, 0.0028347700000000 ] - [ 0.0008141600000000, 0.0005949200000000, -0.0010941800000000 ] - [ 0.0008141600000000, -0.0005949200000000, -0.0010941800000000 ] - [ -0.0002668600000000, -0.0005062100000000, -0.0011847600000000 ] - [ -0.0002668600000000, 0.0005062100000000, -0.0011847600000000 ] - [ 0.0002267200000000, 0.0006822500000000, 0.0001807300000000 ] - [ 0.0087242500000000, -0.0147112500000000, 0.0146039200000000 ] - [ 0.0002828300000000, -0.0012767700000000, 0.0000169400000000 ] - [ -0.0083138300000000, 0.0128206200000000, 0.0092635800000000 ] - [ 0.0087242500000000, 0.0147112500000000, 0.0146039200000000 ] - [ 0.0002267200000000, -0.0006822500000000, 0.0001807300000000 ] - [ -0.0083138300000000, -0.0128206200000000, 0.0092635800000000 ] - [ 0.0002828300000000, 0.0012767700000000, 0.0000169400000000 ] - [ -0.0147713300000000, 0.0000000000000000, 0.0136969400000000 ] - [ -0.0006735900000000, 0.0000000000000000, 0.0013374000000000 ] - [ 0.0145709200000000, 0.0000000000000000, 0.0096148600000000 ] - [ -0.0005022100000000, 0.0000000000000000, 0.0010197400000000 ] - [ -0.0015850500000000, 0.0000000000000000, 0.0008798700000000 ] - [ -0.0007309700000000, 0.0000000000000000, -0.0008971700000000 ] - [ -0.0004703200000000, 0.0000000000000000, -0.0061012400000000 ] - [ -0.0006660900000000, 0.0000000000000000, -0.0015357600000000 ] - [ 0.0095329900000000, 0.0000000000000000, -0.3722228500000000 ] - [ -0.0000537200000000, 0.0000000000000000, 0.0000933900000000 ] - [ -0.0004498900000000, 0.0000000000000000, 0.0116823500000000 ] - [ -0.0004034300000000, 0.0000000000000000, 0.0015872500000000 ] - [ -0.0015299800000000, 0.0000000000000000, 0.0002036300000000 ] - [ -0.0006885800000000, 0.0000000000000000, -0.0008553300000000 ] - [ 0.0006811400000000, 0.0000000000000000, -0.0028820300000000 ] - [ -0.0008178600000000, 0.0000000000000000, -0.0011762700000000 ] - [ -0.0002006600000000, 0.0011808700000000, 0.0013892500000000 ] - [ -0.0002006600000000, -0.0011808700000000, 0.0013892500000000 ] - [ 0.0011330500000000, -0.0020582300000000, 0.0013859400000000 ] - [ 0.0011330500000000, 0.0020582300000000, 0.0013859400000000 ] - [ 0.0010789500000000, 0.0007325900000000, 0.0025250200000000 ] - [ 0.0010789500000000, -0.0007325900000000, 0.0025250200000000 ] - [ -0.0001334800000000, -0.0007987700000000, -0.0045379900000000 ] - [ -0.0001334800000000, 0.0007987700000000, -0.0045379900000000 ] - [ 0.0445534800000000, 0.0000000000000000, 0.0451507600000000 ] - [ 0.0004304100000000, 0.0000000000000000, 0.0003029400000000 ] - [ 0.0009206700000000, 0.0000000000000000, -0.0057744300000000 ] - [ 0.0006254400000000, 0.0000000000000000, -0.0003889800000000 ] - [ -0.0246927400000000, -0.0415442000000000, 0.0477648700000000 ] - [ -0.0008030100000000, -0.0000235200000000, -0.0007980200000000 ] - [ -0.0008533400000000, 0.0000102500000000, -0.0060475100000000 ] - [ -0.0005237200000000, 0.0006843700000000, -0.0009576700000000 ] - [ -0.0246927400000000, 0.0415442000000000, 0.0477648700000000 ] - [ -0.0008030100000000, 0.0000235200000000, -0.0007980200000000 ] - [ -0.0008533400000000, -0.0000102500000000, -0.0060475100000000 ] - [ -0.0005237200000000, -0.0006843700000000, -0.0009576700000000 ] - [ 0.0003023300000000, -0.0006512500000000, -0.0006160100000000 ] - [ 0.0003023300000000, 0.0006512500000000, -0.0006160100000000 ] - [ -0.0006548800000000, 0.0004597600000000, -0.0010049900000000 ] - [ -0.0006548800000000, -0.0004597600000000, -0.0010049900000000 ] - [ -0.0013682300000000, -0.0014993900000000, 0.0028198300000000 ] - [ -0.0013682300000000, 0.0014993900000000, 0.0028198300000000 ] - [ 0.0012760200000000, 0.0026837500000000, -0.0026777800000000 ] - [ 0.0012760200000000, -0.0026837500000000, -0.0026777800000000 ] - [ -0.0005820100000000, 0.0009938700000000, 0.0007342600000000 ] - [ -0.0003499700000000, 0.0004359500000000, 0.0008358600000000 ] - [ -0.0004447400000000, 0.0002822300000000, 0.0006197300000000 ] - [ -0.0002176300000000, 0.0007411900000000, 0.0006582500000000 ] - [ -0.0005820100000000, -0.0009938700000000, 0.0007342600000000 ] - [ -0.0003499700000000, -0.0004359500000000, 0.0008358600000000 ] - [ -0.0004447400000000, -0.0002822300000000, 0.0006197300000000 ] - [ -0.0002176300000000, -0.0007411900000000, 0.0006582500000000 ] - [ 0.0031563700000000, 0.0000000000000000, 0.0006159100000000 ] - [ 0.0008741300000000, 0.0000000000000000, 0.0000114900000000 ] - [ -0.0033588800000000, 0.0000000000000000, -0.0013072000000000 ] - [ 0.0008471900000000, 0.0000000000000000, -0.0001144200000000 ] - [ -0.0003580500000000, -0.0001355900000000, -0.0004558800000000 ] - [ -0.0003580500000000, 0.0001355900000000, -0.0004558800000000 ] - [ -0.0009888500000000, 0.0003045000000000, 0.0004946400000000 ] - [ -0.0009888500000000, -0.0003045000000000, 0.0004946400000000 ] - [ 0.0011740500000000, -0.0011299500000000, -0.0020745200000000 ] - [ 0.0003366900000000, 0.0010120900000000, -0.0012392800000000 ] - [ -0.0013494800000000, 0.0035799300000000, 0.0007480500000000 ] - [ 0.0010263600000000, 0.0000400100000000, 0.0001850400000000 ] - [ 0.0003366900000000, -0.0010120900000000, -0.0012392800000000 ] - [ 0.0011740500000000, 0.0011299500000000, -0.0020745200000000 ] - [ 0.0010263600000000, -0.0000400100000000, 0.0001850400000000 ] - [ -0.0013494800000000, -0.0035799300000000, 0.0007480500000000 ] - [ 0.0006455500000000, 0.0000000000000000, -0.0099326300000000 ] - [ 0.0004463300000000, 0.0000000000000000, -0.0011068400000000 ] - [ -0.0046137400000000, 0.0000000000000000, 0.1851022700000000 ] - [ 0.0001045200000000, 0.0000000000000000, 0.0000113100000000 ] - [ 0.0008519600000000, 0.0000000000000000, -0.0004985800000000 ] - [ 0.0005098700000000, 0.0000000000000000, 0.0004830700000000 ] - [ -0.0008145100000000, 0.0000000000000000, 0.0024809200000000 ] - [ 0.0006032900000000, 0.0000000000000000, 0.0008353100000000 ] - [ -0.0006440300000000, -0.0001876500000000, -0.0014109700000000 ] - [ 0.0004068300000000, 0.0006068200000000, -0.0000955300000000 ] - [ 0.0023060600000000, 0.0014770200000000, 0.0033809000000000 ] - [ 0.0006775900000000, 0.0000582000000000, 0.0012490600000000 ] - [ 0.0004068300000000, -0.0006068200000000, -0.0000955300000000 ] - [ -0.0006440300000000, 0.0001876500000000, -0.0014109700000000 ] - [ 0.0006775900000000, -0.0000582000000000, 0.0012490600000000 ] - [ 0.0023060600000000, -0.0014770200000000, 0.0033809000000000 ] - [ -0.0009634100000000, -0.0015639900000000, -0.0025193200000000 ] - [ -0.0009634100000000, 0.0015639900000000, -0.0025193200000000 ] - [ -0.0006900200000000, 0.0026653300000000, 0.0030198700000000 ] - [ -0.0006900200000000, -0.0026653300000000, 0.0030198700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000934000000000, -0.0000630100000000, -0.0004308200000000 ] - [ 0.0000699500000000, -0.0004915900000000, -0.0016964400000000 ] - [ 0.0003015600000000, -0.0001001700000000, 0.0004504100000000 ] - [ 0.0004029000000000, 0.0006463000000000, 0.0019750500000000 ] - [ 0.0000699500000000, 0.0004915900000000, -0.0016964400000000 ] - [ 0.0000934000000000, 0.0000630100000000, -0.0004308200000000 ] - [ 0.0004029000000000, -0.0006463000000000, 0.0019750500000000 ] - [ 0.0003015600000000, 0.0001001700000000, 0.0004504100000000 ] - [ 0.0003332900000000, -0.0012376200000000, 0.0051859700000000 ] - [ 0.0003332900000000, 0.0012376200000000, 0.0051859700000000 ] - [ 0.0002028800000000, 0.0007988200000000, -0.0004834100000000 ] - [ 0.0002028800000000, -0.0007988200000000, -0.0004834100000000 ] - [ 0.0003998600000000, -0.0005929500000000, -0.0012628000000000 ] - [ 0.0003998600000000, 0.0005929500000000, -0.0012628000000000 ] - [ 0.0014822400000000, 0.0005073600000000, -0.0011759500000000 ] - [ 0.0014822400000000, -0.0005073600000000, -0.0011759500000000 ] - [ -0.0002255700000000, -0.0006834500000000, -0.0001822100000000 ] - [ -0.0088442400000000, 0.0148790300000000, -0.0146909600000000 ] - [ -0.0002822100000000, 0.0012766800000000, -0.0000219400000000 ] - [ 0.0082878000000000, -0.0127874500000000, -0.0092254600000000 ] - [ -0.0088442400000000, -0.0148790300000000, -0.0146909600000000 ] - [ -0.0002255700000000, 0.0006834500000000, -0.0001822100000000 ] - [ 0.0082878000000000, 0.0127874500000000, -0.0092254600000000 ] - [ -0.0002822100000000, -0.0012766800000000, -0.0000219400000000 ] - [ 0.0137483900000000, 0.0000000000000000, -0.0114213100000000 ] - [ -0.0005428800000000, 0.0000000000000000, 0.0010154600000000 ] - [ -0.0157357200000000, 0.0000000000000000, -0.0072201000000000 ] - [ -0.0007132600000000, 0.0000000000000000, 0.0013306500000000 ] - [ 0.0003638900000000, 0.0000000000000000, -0.0032373400000000 ] - [ -0.0004851200000000, 0.0000000000000000, -0.0014618700000000 ] - [ -0.0007267600000000, 0.0000000000000000, 0.0037312500000000 ] - [ -0.0005499900000000, 0.0000000000000000, -0.0008233900000000 ] - [ -0.0101275900000000, 0.0000000000000000, 0.3623764200000000 ] - [ -0.0010967900000000, 0.0000000000000000, 0.0018825100000000 ] - [ -0.0007005500000000, 0.0000000000000000, -0.0097682500000000 ] - [ -0.0007479600000000, 0.0000000000000000, 0.0003920700000000 ] - [ 0.0003795600000000, 0.0000000000000000, -0.0021844400000000 ] - [ -0.0004696500000000, 0.0000000000000000, -0.0011270300000000 ] - [ -0.0018316900000000, 0.0000000000000000, 0.0008898000000000 ] - [ -0.0003430300000000, 0.0000000000000000, -0.0008101300000000 ] - [ 0.0013572000000000, -0.0011837100000000, 0.0005953800000000 ] - [ 0.0013572000000000, 0.0011837100000000, 0.0005953800000000 ] - [ 0.0000235500000000, 0.0020503400000000, 0.0005915600000000 ] - [ 0.0000235500000000, -0.0020503400000000, 0.0005915600000000 ] - [ 0.0000679700000000, -0.0007367700000000, -0.0045102200000000 ] - [ 0.0000679700000000, 0.0007367700000000, -0.0045102200000000 ] - [ 0.0012861700000000, 0.0008090700000000, 0.0025527200000000 ] - [ 0.0012861700000000, -0.0008090700000000, 0.0025527200000000 ] - [ -0.0440640200000000, 0.0000000000000000, -0.0449944400000000 ] - [ 0.0010396700000000, 0.0000000000000000, -0.0002394500000000 ] - [ 0.0005474700000000, 0.0000000000000000, 0.0058537800000000 ] - [ 0.0008415600000000, 0.0000000000000000, 0.0004520400000000 ] - [ 0.0244267200000000, 0.0436073900000000, -0.0491669500000000 ] - [ -0.0000205600000000, 0.0011256800000000, -0.0007017700000000 ] - [ 0.0000337300000000, 0.0010933600000000, 0.0045609100000000 ] - [ -0.0002973500000000, 0.0004237200000000, -0.0005411500000000 ] - [ 0.0244267200000000, -0.0436073900000000, -0.0491669500000000 ] - [ -0.0000205600000000, -0.0011256800000000, -0.0007017700000000 ] - [ 0.0000337300000000, -0.0010933600000000, 0.0045609100000000 ] - [ -0.0002973500000000, -0.0004237200000000, -0.0005411500000000 ] - [ -0.0011909000000000, 0.0006488400000000, -0.0006675000000000 ] - [ -0.0011909000000000, -0.0006488400000000, -0.0006675000000000 ] - [ -0.0002383000000000, -0.0004584300000000, -0.0002730000000000 ] - [ -0.0002383000000000, 0.0004584300000000, -0.0002730000000000 ] - [ 0.0004775200000000, 0.0015000500000000, -0.0015516100000000 ] - [ 0.0004775200000000, -0.0015000500000000, -0.0015516100000000 ] - [ -0.0021653900000000, -0.0026780900000000, 0.0039414100000000 ] - [ -0.0021653900000000, 0.0026780900000000, 0.0039414100000000 ] - [ -0.0002433900000000, 0.0001164800000000, 0.0007547400000000 ] - [ -0.0004728200000000, 0.0006673900000000, 0.0006542400000000 ] - [ -0.0003774800000000, 0.0008235800000000, 0.0008738300000000 ] - [ -0.0006041300000000, 0.0003630100000000, 0.0008334100000000 ] - [ -0.0002433900000000, -0.0001164800000000, 0.0007547400000000 ] - [ -0.0004728200000000, -0.0006673900000000, 0.0006542400000000 ] - [ -0.0003774800000000, -0.0008235800000000, 0.0008738300000000 ] - [ -0.0006041300000000, -0.0003630100000000, 0.0008334100000000 ] - [ -0.0016962500000000, 0.0000000000000000, -0.0006963900000000 ] - [ 0.0005922700000000, 0.0000000000000000, -0.0000817300000000 ] - [ 0.0048094100000000, 0.0000000000000000, 0.0012377500000000 ] - [ 0.0006196600000000, 0.0000000000000000, 0.0000449900000000 ] - [ -0.0011122100000000, 0.0001368000000000, 0.0005180300000000 ] - [ -0.0011122100000000, -0.0001368000000000, 0.0005180300000000 ] - [ -0.0004783900000000, -0.0003032600000000, -0.0004309000000000 ] - [ -0.0004783900000000, 0.0003032600000000, -0.0004309000000000 ] - [ -0.0003556800000000, 0.0022431700000000, 0.0005732300000000 ] - [ 0.0004836000000000, 0.0000921700000000, -0.0002617300000000 ] - [ 0.0021619600000000, -0.0024624100000000, -0.0022407800000000 ] - [ -0.0002031700000000, 0.0010675600000000, -0.0016806300000000 ] - [ 0.0004836000000000, -0.0000921700000000, -0.0002617300000000 ] - [ -0.0003556800000000, -0.0022431700000000, 0.0005732300000000 ] - [ -0.0002031700000000, -0.0010675600000000, -0.0016806300000000 ] - [ 0.0021619600000000, 0.0024624100000000, -0.0022407800000000 ] - [ 0.0002469700000000, 0.0000000000000000, 0.0087332800000000 ] - [ 0.0004446300000000, 0.0000000000000000, -0.0001675900000000 ] - [ 0.0049095800000000, 0.0000000000000000, -0.1743626600000000 ] - [ 0.0007862300000000, 0.0000000000000000, -0.0012934200000000 ] - [ 0.0000381600000000, 0.0000000000000000, 0.0017658300000000 ] - [ 0.0003824700000000, 0.0000000000000000, 0.0007829900000000 ] - [ 0.0017000000000000, 0.0000000000000000, -0.0012050600000000 ] - [ 0.0002888200000000, 0.0000000000000000, 0.0004331200000000 ] - [ 0.0014719500000000, 0.0012956400000000, 0.0029058900000000 ] - [ 0.0004155500000000, 0.0004971300000000, 0.0015863900000000 ] - [ -0.0014827000000000, -0.0003779200000000, -0.0018829800000000 ] - [ 0.0001447100000000, 0.0010457200000000, 0.0002412700000000 ] - [ 0.0004155500000000, -0.0004971300000000, 0.0015863900000000 ] - [ 0.0014719500000000, -0.0012956400000000, 0.0029058900000000 ] - [ 0.0001447100000000, -0.0010457200000000, 0.0002412700000000 ] - [ -0.0014827000000000, 0.0003779200000000, -0.0018829800000000 ] - [ -0.0005024300000000, 0.0015717100000000, 0.0024547400000000 ] - [ -0.0005024300000000, -0.0015717100000000, 0.0024547400000000 ] - [ -0.0007813400000000, -0.0026635600000000, -0.0030836200000000 ] - [ -0.0007813400000000, 0.0026635600000000, -0.0030836200000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003866200000000, 0.0000634800000000, 0.0000599500000000 ] - [ -0.0012684100000000, 0.0006131500000000, 0.0002641300000000 ] - [ -0.0006454500000000, 0.0001010100000000, 0.0000324000000000 ] - [ -0.0036914000000000, 0.0015439700000000, -0.0000050100000000 ] - [ -0.0012684100000000, -0.0006131500000000, 0.0002641300000000 ] - [ -0.0003866200000000, -0.0000634800000000, 0.0000599500000000 ] - [ -0.0036914000000000, -0.0015439700000000, -0.0000050100000000 ] - [ -0.0006454500000000, -0.0001010100000000, 0.0000324000000000 ] - [ 0.0000240700000000, 0.0041168200000000, -0.0003306200000000 ] - [ 0.0000240700000000, -0.0041168200000000, -0.0003306200000000 ] - [ 0.0008148400000000, 0.0005510400000000, 0.0012818000000000 ] - [ 0.0008148400000000, -0.0005510400000000, 0.0012818000000000 ] - [ 0.0001881900000000, -0.0017395300000000, -0.0020248500000000 ] - [ 0.0001881900000000, 0.0017395300000000, -0.0020248500000000 ] - [ 0.0001493600000000, -0.0010434800000000, -0.0005766500000000 ] - [ 0.0001493600000000, 0.0010434800000000, -0.0005766500000000 ] - [ 0.0006709100000000, -0.0002685300000000, 0.0000582100000000 ] - [ 0.0063883800000000, 0.0022121200000000, -0.0018271600000000 ] - [ 0.0005322400000000, -0.0000489900000000, 0.0000555800000000 ] - [ 0.0034331500000000, -0.0020667200000000, -0.0001635600000000 ] - [ 0.0063883800000000, -0.0022121200000000, -0.0018271600000000 ] - [ 0.0006709100000000, 0.0002685300000000, 0.0000582100000000 ] - [ 0.0034331500000000, 0.0020667200000000, -0.0001635600000000 ] - [ 0.0005322400000000, 0.0000489900000000, 0.0000555800000000 ] - [ -0.0052890800000000, 0.0000000000000000, 0.0055010500000000 ] - [ -0.0007104200000000, 0.0000000000000000, 0.0012995900000000 ] - [ -0.0039818700000000, 0.0000000000000000, -0.0010581200000000 ] - [ -0.0006113500000000, 0.0000000000000000, 0.0009890200000000 ] - [ 0.0000728600000000, 0.0000000000000000, -0.0024212600000000 ] - [ -0.0005694900000000, 0.0000000000000000, -0.0012157200000000 ] - [ 0.0136606400000000, 0.0000000000000000, -0.0070199100000000 ] - [ -0.0006380200000000, 0.0000000000000000, -0.0012744900000000 ] - [ 0.1352905300000000, 0.0000000000000000, 0.0472557800000000 ] - [ 0.0002354200000000, 0.0000000000000000, 0.0006879300000000 ] - [ 0.0003121700000000, 0.0000000000000000, 0.0011660000000000 ] - [ -0.0002736700000000, 0.0000000000000000, 0.0008764500000000 ] - [ -0.0059300400000000, 0.0000000000000000, -0.0034005000000000 ] - [ -0.0010702600000000, 0.0000000000000000, -0.0011282500000000 ] - [ -0.0016235300000000, 0.0000000000000000, 0.0030774000000000 ] - [ -0.0010146800000000, 0.0000000000000000, -0.0011054200000000 ] - [ -0.0008917200000000, 0.0008753500000000, 0.0012511500000000 ] - [ -0.0008917200000000, -0.0008753500000000, 0.0012511500000000 ] - [ -0.0007969200000000, 0.0004060400000000, 0.0006104500000000 ] - [ -0.0007969200000000, -0.0004060400000000, 0.0006104500000000 ] - [ 0.0013539700000000, -0.0002849300000000, -0.0012255500000000 ] - [ 0.0013539700000000, 0.0002849300000000, -0.0012255500000000 ] - [ 0.0036019100000000, -0.0031493400000000, -0.0009350800000000 ] - [ 0.0036019100000000, 0.0031493400000000, -0.0009350800000000 ] - [ -0.2019463500000000, 0.0000000000000000, -0.0425996500000000 ] - [ 0.0001619700000000, 0.0000000000000000, -0.0000152100000000 ] - [ -0.0006881200000000, 0.0000000000000000, 0.0002308400000000 ] - [ 0.0004982500000000, 0.0000000000000000, 0.0000573100000000 ] - [ 0.0166905600000000, 0.0149562300000000, -0.0030465000000000 ] - [ -0.0008952900000000, -0.0000609300000000, -0.0010269500000000 ] - [ -0.0007050700000000, 0.0009678000000000, -0.0004137900000000 ] - [ -0.0006239800000000, 0.0004305100000000, -0.0007387300000000 ] - [ 0.0166905600000000, -0.0149562300000000, -0.0030465000000000 ] - [ -0.0008952900000000, 0.0000609300000000, -0.0010269500000000 ] - [ -0.0007050700000000, -0.0009678000000000, -0.0004137900000000 ] - [ -0.0006239800000000, -0.0004305100000000, -0.0007387300000000 ] - [ 0.0008990900000000, -0.0002350200000000, -0.0006063300000000 ] - [ 0.0008990900000000, 0.0002350200000000, -0.0006063300000000 ] - [ 0.0000595600000000, -0.0000100800000000, -0.0002648600000000 ] - [ 0.0000595600000000, 0.0000100800000000, -0.0002648600000000 ] - [ -0.0016689900000000, 0.0012872900000000, 0.0011397800000000 ] - [ -0.0016689900000000, -0.0012872900000000, 0.0011397800000000 ] - [ -0.0010797900000000, -0.0002332500000000, 0.0010387500000000 ] - [ -0.0010797900000000, 0.0002332500000000, 0.0010387500000000 ] - [ 0.0039959300000000, -0.0011903200000000, 0.0030777500000000 ] - [ -0.0000745000000000, 0.0008033500000000, 0.0007124400000000 ] - [ -0.0000185400000000, 0.0000850800000000, -0.0002189300000000 ] - [ -0.0001799800000000, 0.0007836900000000, 0.0006805500000000 ] - [ 0.0039959300000000, 0.0011903200000000, 0.0030777500000000 ] - [ -0.0000745000000000, -0.0008033500000000, 0.0007124400000000 ] - [ -0.0000185400000000, -0.0000850800000000, -0.0002189300000000 ] - [ -0.0001799800000000, -0.0007836900000000, 0.0006805500000000 ] - [ 0.0050601100000000, 0.0000000000000000, -0.0000001700000000 ] - [ 0.0011497100000000, 0.0000000000000000, -0.0000655300000000 ] - [ 0.0032177100000000, 0.0000000000000000, -0.0010034400000000 ] - [ 0.0010945900000000, 0.0000000000000000, -0.0000105100000000 ] - [ 0.0003669500000000, 0.0001612800000000, -0.0000172300000000 ] - [ 0.0003669500000000, -0.0001612800000000, -0.0000172300000000 ] - [ 0.0003649100000000, 0.0002673200000000, -0.0001568500000000 ] - [ 0.0003649100000000, -0.0002673200000000, -0.0001568500000000 ] - [ 0.0016334600000000, -0.0006872100000000, -0.0016150000000000 ] - [ 0.0006905000000000, 0.0009086200000000, -0.0008731500000000 ] - [ 0.0020307900000000, -0.0001234400000000, -0.0001955600000000 ] - [ 0.0011805900000000, 0.0009346200000000, -0.0002093100000000 ] - [ 0.0006905000000000, -0.0009086200000000, -0.0008731500000000 ] - [ 0.0016334600000000, 0.0006872100000000, -0.0016150000000000 ] - [ 0.0011805900000000, -0.0009346200000000, -0.0002093100000000 ] - [ 0.0020307900000000, 0.0001234400000000, -0.0001955600000000 ] - [ -0.0010310500000000, 0.0000000000000000, -0.0018643900000000 ] - [ 0.0001975200000000, 0.0000000000000000, -0.0005263100000000 ] - [ 0.0013165900000000, 0.0000000000000000, 0.0146728000000000 ] - [ 0.0001471200000000, 0.0000000000000000, -0.0004272600000000 ] - [ 0.0016917400000000, 0.0000000000000000, 0.0021412800000000 ] - [ 0.0006424500000000, 0.0000000000000000, 0.0007344700000000 ] - [ 0.0070266300000000, 0.0000000000000000, -0.0036953700000000 ] - [ 0.0007121100000000, 0.0000000000000000, 0.0007327600000000 ] - [ -0.0006024300000000, 0.0012903200000000, 0.0011043600000000 ] - [ 0.0001229500000000, 0.0002962600000000, 0.0009593400000000 ] - [ -0.0010708400000000, 0.0054022800000000, -0.0016885400000000 ] - [ -0.0000024400000000, -0.0005284300000000, 0.0005601600000000 ] - [ 0.0001229500000000, -0.0002962600000000, 0.0009593400000000 ] - [ -0.0006024300000000, -0.0012903200000000, 0.0011043600000000 ] - [ -0.0000024400000000, 0.0005284300000000, 0.0005601600000000 ] - [ -0.0010708400000000, -0.0054022800000000, -0.0016885400000000 ] - [ -0.0008923600000000, -0.0000462700000000, 0.0000438800000000 ] - [ -0.0008923600000000, 0.0000462700000000, 0.0000438800000000 ] - [ -0.0032526600000000, -0.0002867500000000, -0.0000660200000000 ] - [ -0.0032526600000000, 0.0002867500000000, -0.0000660200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003861500000000, -0.0000607300000000, -0.0000578300000000 ] - [ 0.0012731200000000, -0.0006195500000000, -0.0002622100000000 ] - [ 0.0006440600000000, -0.0000954100000000, -0.0000325800000000 ] - [ 0.0037079600000000, -0.0015623200000000, -0.0000003400000000 ] - [ 0.0012731200000000, 0.0006195500000000, -0.0002622100000000 ] - [ 0.0003861500000000, 0.0000607300000000, -0.0000578300000000 ] - [ 0.0037079600000000, 0.0015623200000000, -0.0000003400000000 ] - [ 0.0006440600000000, 0.0000954100000000, -0.0000325800000000 ] - [ 0.0011987200000000, -0.0041106000000000, 0.0026826300000000 ] - [ 0.0011987200000000, 0.0041106000000000, 0.0026826300000000 ] - [ 0.0004127200000000, -0.0005526600000000, 0.0010737600000000 ] - [ 0.0004127200000000, 0.0005526600000000, 0.0010737600000000 ] - [ 0.0010107400000000, 0.0017553000000000, -0.0003256300000000 ] - [ 0.0010107400000000, -0.0017553000000000, -0.0003256300000000 ] - [ 0.0010555900000000, 0.0010525000000000, -0.0017849900000000 ] - [ 0.0010555900000000, -0.0010525000000000, -0.0017849900000000 ] - [ -0.0006694600000000, 0.0002565500000000, -0.0000505000000000 ] - [ -0.0064441200000000, -0.0022376300000000, 0.0018393400000000 ] - [ -0.0005309100000000, 0.0000464400000000, -0.0000581300000000 ] - [ -0.0034428700000000, 0.0020793400000000, 0.0001802200000000 ] - [ -0.0064441200000000, 0.0022376300000000, 0.0018393400000000 ] - [ -0.0006694600000000, -0.0002565500000000, -0.0000505000000000 ] - [ -0.0034428700000000, -0.0020793400000000, 0.0001802200000000 ] - [ -0.0005309100000000, -0.0000464400000000, -0.0000581300000000 ] - [ 0.0040940700000000, 0.0000000000000000, -0.0031241900000000 ] - [ -0.0004961600000000, 0.0000000000000000, 0.0010600300000000 ] - [ 0.0027924400000000, 0.0000000000000000, 0.0034119400000000 ] - [ -0.0005968200000000, 0.0000000000000000, 0.0013657600000000 ] - [ -0.0013000600000000, 0.0000000000000000, 0.0000709200000000 ] - [ -0.0006456100000000, 0.0000000000000000, -0.0011409200000000 ] - [ -0.0158217100000000, 0.0000000000000000, 0.0051556600000000 ] - [ -0.0005765600000000, 0.0000000000000000, -0.0010825500000000 ] - [ -0.1284236500000000, 0.0000000000000000, -0.0414391800000000 ] - [ -0.0013842700000000, 0.0000000000000000, 0.0012895200000000 ] - [ -0.0014643200000000, 0.0000000000000000, 0.0007908100000000 ] - [ -0.0008765700000000, 0.0000000000000000, 0.0011000400000000 ] - [ 0.0048043200000000, 0.0000000000000000, 0.0014483200000000 ] - [ -0.0000884300000000, 0.0000000000000000, -0.0008493100000000 ] - [ 0.0004712500000000, 0.0000000000000000, -0.0050983600000000 ] - [ -0.0001471300000000, 0.0000000000000000, -0.0008761800000000 ] - [ 0.0020555100000000, -0.0008702800000000, 0.0007360000000000 ] - [ 0.0020555100000000, 0.0008702800000000, 0.0007360000000000 ] - [ 0.0019604800000000, -0.0004031400000000, 0.0013654400000000 ] - [ 0.0019604800000000, 0.0004031400000000, 0.0013654400000000 ] - [ -0.0002298800000000, 0.0002837800000000, -0.0007665200000000 ] - [ -0.0002298800000000, -0.0002837800000000, -0.0007665200000000 ] - [ -0.0024661900000000, 0.0031461400000000, -0.0010252600000000 ] - [ -0.0024661900000000, -0.0031461400000000, -0.0010252600000000 ] - [ 0.1959851800000000, 0.0000000000000000, 0.0380996700000000 ] - [ 0.0013431900000000, 0.0000000000000000, 0.0000827100000000 ] - [ 0.0022064600000000, 0.0000000000000000, -0.0001546100000000 ] - [ 0.0010150300000000, 0.0000000000000000, 0.0000158100000000 ] - [ -0.0172408300000000, -0.0135818700000000, 0.0015295300000000 ] - [ 0.0000671100000000, 0.0011597700000000, -0.0004734200000000 ] - [ -0.0001226100000000, 0.0001333000000000, -0.0010798300000000 ] - [ -0.0002052400000000, 0.0006676600000000, -0.0007568400000000 ] - [ -0.0172408300000000, 0.0135818700000000, 0.0015295300000000 ] - [ 0.0000671100000000, -0.0011597700000000, -0.0004734200000000 ] - [ -0.0001226100000000, -0.0001333000000000, -0.0010798300000000 ] - [ -0.0002052400000000, -0.0006676600000000, -0.0007568400000000 ] - [ -0.0017872700000000, 0.0002279100000000, -0.0006635600000000 ] - [ -0.0017872700000000, -0.0002279100000000, -0.0006635600000000 ] - [ -0.0009500300000000, 0.0000077200000000, -0.0009975900000000 ] - [ -0.0009500300000000, -0.0000077200000000, -0.0009975900000000 ] - [ 0.0008005300000000, -0.0012732800000000, 0.0001131200000000 ] - [ 0.0008005300000000, 0.0012732800000000, 0.0001131200000000 ] - [ 0.0002011900000000, 0.0002343300000000, 0.0002323300000000 ] - [ 0.0002011900000000, -0.0002343300000000, 0.0002323300000000 ] - [ -0.0048497800000000, 0.0023132300000000, -0.0015998100000000 ] - [ -0.0007471400000000, 0.0002967300000000, 0.0007868900000000 ] - [ -0.0008051000000000, 0.0010189500000000, 0.0017276200000000 ] - [ -0.0006463500000000, 0.0003112400000000, 0.0008169500000000 ] - [ -0.0048497800000000, -0.0023132300000000, -0.0015998100000000 ] - [ -0.0007471400000000, -0.0002967300000000, 0.0007868900000000 ] - [ -0.0008051000000000, -0.0010189500000000, 0.0017276200000000 ] - [ -0.0006463500000000, -0.0003112400000000, 0.0008169500000000 ] - [ -0.0035667000000000, 0.0000000000000000, -0.0000734600000000 ] - [ 0.0003572600000000, 0.0000000000000000, -0.0000074600000000 ] - [ -0.0017266100000000, 0.0000000000000000, 0.0009435600000000 ] - [ 0.0004207200000000, 0.0000000000000000, -0.0000642100000000 ] - [ -0.0018728200000000, -0.0001654200000000, 0.0000874800000000 ] - [ -0.0018728200000000, 0.0001654200000000, 0.0000874800000000 ] - [ -0.0018743600000000, -0.0002729900000000, 0.0002342100000000 ] - [ -0.0018743600000000, 0.0002729900000000, 0.0002342100000000 ] - [ -0.0008125800000000, 0.0017825200000000, 0.0001126600000000 ] - [ 0.0001307000000000, 0.0001941100000000, -0.0006278700000000 ] - [ -0.0012127100000000, 0.0012239300000000, -0.0012965900000000 ] - [ -0.0003568900000000, 0.0001694500000000, -0.0012873900000000 ] - [ 0.0001307000000000, -0.0001941100000000, -0.0006278700000000 ] - [ -0.0008125800000000, -0.0017825200000000, 0.0001126600000000 ] - [ -0.0003568900000000, -0.0001694500000000, -0.0012873900000000 ] - [ -0.0012127100000000, -0.0012239300000000, -0.0012965900000000 ] - [ 0.0018958700000000, 0.0000000000000000, 0.0006163200000000 ] - [ 0.0006863300000000, 0.0000000000000000, -0.0007317000000000 ] - [ -0.0004873000000000, 0.0000000000000000, -0.0158378400000000 ] - [ 0.0007381200000000, 0.0000000000000000, -0.0008412000000000 ] - [ -0.0008082300000000, 0.0000000000000000, -0.0008947500000000 ] - [ 0.0002466800000000, 0.0000000000000000, 0.0005295200000000 ] - [ -0.0062064900000000, 0.0000000000000000, 0.0050011200000000 ] - [ 0.0001771700000000, 0.0000000000000000, 0.0005402100000000 ] - [ 0.0014494000000000, -0.0001970500000000, 0.0003960900000000 ] - [ 0.0007116400000000, 0.0008010300000000, 0.0005366900000000 ] - [ 0.0019323700000000, -0.0043266400000000, 0.0031859700000000 ] - [ 0.0008303000000000, 0.0016316300000000, 0.0009358100000000 ] - [ 0.0007116400000000, -0.0008010300000000, 0.0005366900000000 ] - [ 0.0014494000000000, 0.0001970500000000, 0.0003960900000000 ] - [ 0.0008303000000000, -0.0016316300000000, 0.0009358100000000 ] - [ 0.0019323700000000, 0.0043266400000000, 0.0031859700000000 ] - [ -0.0006157000000000, 0.0000914500000000, -0.0000720300000000 ] - [ -0.0006157000000000, -0.0000914500000000, -0.0000720300000000 ] - [ 0.0017458100000000, 0.0002929200000000, -0.0000068200000000 ] - [ 0.0017458100000000, -0.0002929200000000, -0.0000068200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000671200000000, -0.0006352400000000, -0.0001330100000000 ] - [ -0.0000454100000000, 0.0006596500000000, 0.0001816400000000 ] - [ 0.0001342600000000, -0.0007065500000000, -0.0000533300000000 ] - [ -0.0004343000000000, 0.0006703400000000, -0.0000908300000000 ] - [ 0.0000491100000000, 0.0006571000000000, -0.0001800800000000 ] - [ -0.0000652200000000, -0.0006335300000000, 0.0001343400000000 ] - [ 0.0004365700000000, 0.0006656700000000, 0.0000901000000000 ] - [ -0.0001317800000000, -0.0007046900000000, 0.0000529900000000 ] - [ 0.0019750900000000, -0.0022241900000000, 0.0021377400000000 ] - [ -0.0007654300000000, -0.0022059700000000, 0.0002216000000000 ] - [ 0.0018183600000000, -0.0001702200000000, 0.0004717900000000 ] - [ -0.0006153000000000, -0.0001663800000000, 0.0018905100000000 ] - [ -0.0010716300000000, -0.0006465600000000, -0.0013544700000000 ] - [ 0.0022966500000000, -0.0006462300000000, -0.0010050700000000 ] - [ -0.0002549400000000, -0.0003292500000000, -0.0008442300000000 ] - [ 0.0014714200000000, -0.0003257300000000, -0.0015117600000000 ] - [ 0.0005012600000000, -0.0028320500000000, 0.0003477000000000 ] - [ 0.0030972100000000, 0.0119743700000000, -0.0058160900000000 ] - [ 0.0003829800000000, -0.0013959900000000, 0.0003348300000000 ] - [ -0.0007556000000000, 0.0012707400000000, -0.0018530600000000 ] - [ -0.0030176500000000, 0.0115641200000000, 0.0053019600000000 ] - [ -0.0005041700000000, -0.0028422100000000, -0.0003505000000000 ] - [ 0.0007418700000000, 0.0012474600000000, 0.0018646000000000 ] - [ -0.0003835300000000, -0.0013942900000000, -0.0003324900000000 ] - [ -0.0005998500000000, 0.0042208800000000, 0.0011671600000000 ] - [ -0.0006073500000000, -0.0009747100000000, 0.0011777900000000 ] - [ -0.0005971600000000, 0.0011608800000000, 0.0011866500000000 ] - [ -0.0006074200000000, -0.0008845000000000, 0.0011798500000000 ] - [ -0.0006025700000000, 0.0022403000000000, -0.0011734200000000 ] - [ -0.0006047000000000, -0.0013964900000000, -0.0011779400000000 ] - [ -0.0005950900000000, 0.0050524600000000, -0.0011863600000000 ] - [ -0.0006047500000000, -0.0015300600000000, -0.0011794500000000 ] - [ -0.0008632600000000, 0.0292332400000000, 0.0008904800000000 ] - [ -0.0005786300000000, -0.0016015000000000, 0.0009907900000000 ] - [ -0.0005811900000000, 0.0015001800000000, 0.0010002100000000 ] - [ -0.0005788600000000, -0.0013646800000000, 0.0009953400000000 ] - [ -0.0005801700000000, 0.0018218800000000, -0.0009947100000000 ] - [ -0.0005814500000000, -0.0010813800000000, -0.0009926300000000 ] - [ -0.0005781100000000, 0.0011023400000000, -0.0009857900000000 ] - [ -0.0005782400000000, -0.0009212900000000, -0.0009894500000000 ] - [ 0.0007314700000000, -0.0003472000000000, 0.0006846600000000 ] - [ 0.0004284900000000, -0.0003423700000000, 0.0012925200000000 ] - [ 0.0006974700000000, -0.0001696200000000, 0.0011279100000000 ] - [ 0.0004638600000000, -0.0001639500000000, 0.0008561800000000 ] - [ -0.0017087500000000, -0.0011285900000000, -0.0025489800000000 ] - [ 0.0028699100000000, -0.0011379900000000, 0.0005865000000000 ] - [ -0.0000239000000000, -0.0030773600000000, 0.0016612900000000 ] - [ 0.0011791500000000, -0.0030856900000000, -0.0036678600000000 ] - [ 0.0009222600000000, -0.0586735800000000, 0.0006980900000000 ] - [ 0.0007402200000000, 0.0013944000000000, 0.0000357600000000 ] - [ 0.0007447900000000, -0.0012236100000000, 0.0000302600000000 ] - [ 0.0007353900000000, 0.0010174600000000, 0.0000314000000000 ] - [ 0.0146739000000000, -0.0000076100000000, 0.0002070100000000 ] - [ -0.0004395300000000, 0.0019256400000000, -0.0008587500000000 ] - [ -0.0002853100000000, -0.0005290600000000, -0.0006279500000000 ] - [ -0.0005284700000000, 0.0015440900000000, -0.0007791900000000 ] - [ -0.0154554700000000, -0.0010264500000000, -0.0016855900000000 ] - [ -0.0003787000000000, 0.0008204400000000, -0.0006341600000000 ] - [ -0.0005363300000000, -0.0016253900000000, -0.0008765600000000 ] - [ -0.0002846500000000, 0.0004287000000000, -0.0007239100000000 ] - [ -0.0009641700000000, 0.0002888400000000, -0.0005122400000000 ] - [ 0.0000721800000000, 0.0002845600000000, -0.0007521700000000 ] - [ -0.0007000000000000, 0.0000514800000000, -0.0007203000000000 ] - [ -0.0001891300000000, 0.0000482500000000, -0.0005431000000000 ] - [ 0.0007635500000000, 0.0031684700000000, -0.0004285900000000 ] - [ -0.0016617700000000, 0.0031869300000000, 0.0017017800000000 ] - [ -0.0002156600000000, 0.0001564000000000, 0.0016334800000000 ] - [ -0.0006724800000000, 0.0001525100000000, -0.0003866800000000 ] - [ -0.0012163000000000, -0.0007465900000000, 0.0008110600000000 ] - [ -0.0001798600000000, 0.0015008900000000, 0.0007501400000000 ] - [ -0.0006217900000000, -0.0003209400000000, 0.0007395100000000 ] - [ -0.0002448200000000, 0.0013905600000000, 0.0007570000000000 ] - [ 0.0004015700000000, -0.0018525200000000, 0.0006984900000000 ] - [ -0.0006527900000000, 0.0004107100000000, 0.0007408800000000 ] - [ -0.0002014600000000, -0.0014268100000000, 0.0007547800000000 ] - [ -0.0005794000000000, 0.0002869200000000, 0.0007397700000000 ] - [ 0.0007346600000000, -0.0009033500000000, -0.0000317100000000 ] - [ 0.0007479400000000, 0.0005560700000000, -0.0000358000000000 ] - [ 0.0007305500000000, -0.0005723700000000, -0.0000345700000000 ] - [ 0.0007419000000000, 0.0005039600000000, -0.0000336600000000 ] - [ -0.0004723700000000, 0.0000714200000000, 0.0003412800000000 ] - [ -0.0010133400000000, 0.0000684900000000, -0.0002716800000000 ] - [ -0.0005716200000000, 0.0000724800000000, 0.0001711100000000 ] - [ -0.0009077500000000, 0.0000684800000000, -0.0001048900000000 ] - [ -0.0000418000000000, 0.0001232900000000, -0.0004696500000000 ] - [ 0.0005363000000000, 0.0010211400000000, -0.0007650700000000 ] - [ 0.0000675600000000, 0.0003561800000000, -0.0012682800000000 ] - [ 0.0006746000000000, 0.0010639500000000, -0.0004489200000000 ] - [ 0.0002840600000000, -0.0000850400000000, -0.0007304100000000 ] - [ 0.0008661100000000, -0.0009828300000000, -0.0010208900000000 ] - [ 0.0001401500000000, -0.0000439500000000, -0.0010521500000000 ] - [ 0.0007539000000000, -0.0007502000000000, -0.0002290100000000 ] - [ 0.0004527700000000, -0.0048076700000000, -0.0006328000000000 ] - [ 0.0004457000000000, 0.0012113700000000, -0.0006262300000000 ] - [ 0.0004261400000000, -0.0059975300000000, -0.0006773400000000 ] - [ 0.0004464300000000, 0.0008649700000000, -0.0006330900000000 ] - [ 0.0004431000000000, -0.0006883300000000, 0.0006286100000000 ] - [ 0.0004442400000000, 0.0005290500000000, 0.0006361300000000 ] - [ 0.0004495400000000, -0.0004514300000000, 0.0006195900000000 ] - [ 0.0004435500000000, 0.0005317200000000, 0.0006258500000000 ] - [ 0.0024678800000000, 0.0007163500000000, 0.0024429900000000 ] - [ -0.0003918700000000, 0.0017884800000000, 0.0007157600000000 ] - [ 0.0023302800000000, 0.0015998600000000, -0.0015176500000000 ] - [ -0.0000586700000000, 0.0019889600000000, 0.0014014100000000 ] - [ 0.0012069500000000, 0.0006756500000000, 0.0007821500000000 ] - [ -0.0016582700000000, -0.0003835800000000, -0.0009553600000000 ] - [ 0.0008779800000000, 0.0008824800000000, 0.0001002700000000 ] - [ -0.0015158000000000, 0.0004888100000000, 0.0030250800000000 ] - [ -0.0008053500000000, 0.0049793000000000, 0.0042043100000000 ] - [ -0.0006700500000000, 0.0050203700000000, -0.0042985500000000 ] - [ -0.0010300900000000, 0.0009429900000000, -0.0013261900000000 ] - [ -0.0004469200000000, 0.0009406300000000, 0.0012635500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000483100000000, 0.0000780600000000, -0.0001732600000000 ] - [ -0.0000857000000000, -0.0003873300000000, -0.0005003600000000 ] - [ -0.0000804100000000, 0.0002565400000000, 0.0002240900000000 ] - [ 0.0002549500000000, -0.0004671700000000, 0.0004612500000000 ] - [ -0.0000857000000000, 0.0003873300000000, -0.0005003600000000 ] - [ -0.0000483100000000, -0.0000780600000000, -0.0001732600000000 ] - [ 0.0002549500000000, 0.0004671700000000, 0.0004612500000000 ] - [ -0.0000804100000000, -0.0002565400000000, 0.0002240900000000 ] - [ 0.0004971700000000, 0.0010258700000000, 0.0017564500000000 ] - [ 0.0004971700000000, -0.0010258700000000, 0.0017564500000000 ] - [ 0.0018727100000000, 0.0001003300000000, 0.0003578700000000 ] - [ 0.0018727100000000, -0.0001003300000000, 0.0003578700000000 ] - [ -0.0005090900000000, -0.0002274800000000, -0.0006432700000000 ] - [ -0.0005090900000000, 0.0002274800000000, -0.0006432700000000 ] - [ 0.0007116200000000, 0.0006744200000000, -0.0018671600000000 ] - [ 0.0007116200000000, -0.0006744200000000, -0.0018671600000000 ] - [ 0.0001090800000000, -0.0013314900000000, 0.0008103200000000 ] - [ -0.0023937100000000, -0.0070932400000000, 0.0088174300000000 ] - [ -0.0000542100000000, 0.0004013800000000, -0.0006315000000000 ] - [ 0.0011698100000000, -0.0037055800000000, -0.0045735300000000 ] - [ -0.0023937100000000, 0.0070932400000000, 0.0088174300000000 ] - [ 0.0001090800000000, 0.0013314900000000, 0.0008103200000000 ] - [ 0.0011698100000000, 0.0037055800000000, -0.0045735300000000 ] - [ -0.0000542100000000, -0.0004013800000000, -0.0006315000000000 ] - [ 0.0009665100000000, 0.0000000000000000, 0.0023328200000000 ] - [ -0.0003641500000000, 0.0000000000000000, 0.0012968200000000 ] - [ -0.0034255500000000, 0.0000000000000000, -0.0007027900000000 ] - [ -0.0004127700000000, 0.0000000000000000, 0.0010058500000000 ] - [ -0.0019231400000000, 0.0000000000000000, -0.0031401600000000 ] - [ -0.0009297400000000, 0.0000000000000000, -0.0014884800000000 ] - [ -0.0070893000000000, 0.0000000000000000, 0.0058319900000000 ] - [ -0.0007216000000000, 0.0000000000000000, -0.0008868800000000 ] - [ 0.0386695200000000, 0.0000000000000000, 0.0460591400000000 ] - [ -0.0003239900000000, 0.0000000000000000, 0.0012656600000000 ] - [ -0.0002962500000000, 0.0000000000000000, -0.0048134800000000 ] - [ -0.0005099200000000, 0.0000000000000000, 0.0005712300000000 ] - [ -0.0007260200000000, 0.0000000000000000, -0.0003338700000000 ] - [ -0.0007393500000000, 0.0000000000000000, -0.0009424200000000 ] - [ -0.0012357600000000, 0.0000000000000000, -0.0022531500000000 ] - [ -0.0005897200000000, 0.0000000000000000, -0.0010672900000000 ] - [ 0.0006631400000000, 0.0001354100000000, 0.0014534500000000 ] - [ 0.0006631400000000, -0.0001354100000000, 0.0014534500000000 ] - [ 0.0004218300000000, 0.0007019000000000, 0.0005080900000000 ] - [ 0.0004218300000000, -0.0007019000000000, 0.0005080900000000 ] - [ -0.0015087200000000, -0.0010905200000000, -0.0034694200000000 ] - [ -0.0015087200000000, 0.0010905200000000, -0.0034694200000000 ] - [ 0.0002810600000000, 0.0026948100000000, 0.0020619200000000 ] - [ 0.0002810600000000, -0.0026948100000000, 0.0020619200000000 ] - [ -0.0401494100000000, 0.0000000000000000, -0.0745897000000000 ] - [ 0.0006866900000000, 0.0000000000000000, -0.0005131500000000 ] - [ 0.0009290700000000, 0.0000000000000000, 0.0026377100000000 ] - [ 0.0007598900000000, 0.0000000000000000, 0.0003946300000000 ] - [ 0.0002024900000000, 0.0029877000000000, -0.0088409600000000 ] - [ -0.0006370100000000, 0.0004501900000000, -0.0010234200000000 ] - [ -0.0006864500000000, 0.0004313700000000, 0.0017249700000000 ] - [ -0.0005693900000000, 0.0006250700000000, -0.0004214300000000 ] - [ 0.0002024900000000, -0.0029877000000000, -0.0088409600000000 ] - [ -0.0006370100000000, -0.0004501900000000, -0.0010234200000000 ] - [ -0.0006864500000000, -0.0004313700000000, 0.0017249700000000 ] - [ -0.0005693900000000, -0.0006250700000000, -0.0004214300000000 ] - [ -0.0004026200000000, -0.0002328600000000, -0.0010099000000000 ] - [ -0.0004026200000000, 0.0002328600000000, -0.0010099000000000 ] - [ -0.0006132900000000, -0.0002170700000000, -0.0001990000000000 ] - [ -0.0006132900000000, 0.0002170700000000, -0.0001990000000000 ] - [ 0.0007456300000000, 0.0011885300000000, -0.0023505300000000 ] - [ 0.0007456300000000, -0.0011885300000000, -0.0023505300000000 ] - [ -0.0004714600000000, -0.0006106200000000, 0.0028143100000000 ] - [ -0.0004714600000000, 0.0006106200000000, 0.0028143100000000 ] - [ -0.0003035600000000, 0.0012692700000000, -0.0009879500000000 ] - [ -0.0002779400000000, 0.0006320400000000, 0.0005907000000000 ] - [ -0.0000190700000000, 0.0007846200000000, 0.0015420800000000 ] - [ -0.0003303900000000, 0.0003950600000000, 0.0009504300000000 ] - [ -0.0003035600000000, -0.0012692700000000, -0.0009879500000000 ] - [ -0.0002779400000000, -0.0006320400000000, 0.0005907000000000 ] - [ -0.0000190700000000, -0.0007846200000000, 0.0015420800000000 ] - [ -0.0003303900000000, -0.0003950600000000, 0.0009504300000000 ] - [ 0.0006936200000000, 0.0000000000000000, -0.0003657300000000 ] - [ 0.0007679800000000, 0.0000000000000000, -0.0001917000000000 ] - [ 0.0017094300000000, 0.0000000000000000, 0.0009170400000000 ] - [ 0.0007073500000000, 0.0000000000000000, 0.0000231300000000 ] - [ -0.0005446100000000, -0.0001385300000000, 0.0000899800000000 ] - [ -0.0005446100000000, 0.0001385300000000, 0.0000899800000000 ] - [ -0.0006861500000000, -0.0003059700000000, 0.0000886600000000 ] - [ -0.0006861500000000, 0.0003059700000000, 0.0000886600000000 ] - [ 0.0000816100000000, 0.0003649900000000, -0.0009312900000000 ] - [ 0.0001932500000000, 0.0006291600000000, -0.0008765300000000 ] - [ 0.0008403200000000, -0.0003384200000000, -0.0007126200000000 ] - [ 0.0004007400000000, 0.0009492500000000, -0.0007108200000000 ] - [ 0.0001932500000000, -0.0006291600000000, -0.0008765300000000 ] - [ 0.0000816100000000, -0.0003649900000000, -0.0009312900000000 ] - [ 0.0004007400000000, -0.0009492500000000, -0.0007108200000000 ] - [ 0.0008403200000000, 0.0003384200000000, -0.0007126200000000 ] - [ -0.0025299900000000, 0.0000000000000000, 0.0045327500000000 ] - [ 0.0002202300000000, 0.0000000000000000, -0.0004364900000000 ] - [ 0.0151139600000000, 0.0000000000000000, 0.0156367900000000 ] - [ 0.0004074400000000, 0.0000000000000000, -0.0007648400000000 ] - [ 0.0007783300000000, 0.0000000000000000, 0.0003415700000000 ] - [ 0.0005954600000000, 0.0000000000000000, 0.0006359800000000 ] - [ -0.0010627600000000, 0.0000000000000000, 0.0023177300000000 ] - [ 0.0004890900000000, 0.0000000000000000, 0.0006751600000000 ] - [ 0.0020442700000000, 0.0014707900000000, 0.0023404000000000 ] - [ 0.0010867000000000, -0.0001289300000000, 0.0008102400000000 ] - [ -0.0006171800000000, -0.0030074100000000, 0.0010179800000000 ] - [ 0.0004691200000000, 0.0013420900000000, 0.0003748700000000 ] - [ 0.0010867000000000, 0.0001289300000000, 0.0008102400000000 ] - [ 0.0020442700000000, -0.0014707900000000, 0.0023404000000000 ] - [ 0.0004691200000000, -0.0013420900000000, 0.0003748700000000 ] - [ -0.0006171800000000, 0.0030074100000000, 0.0010179800000000 ] - [ -0.0006780900000000, 0.0042420700000000, 0.0046727100000000 ] - [ -0.0006780900000000, -0.0042420700000000, 0.0046727100000000 ] - [ -0.0007607000000000, -0.0012939800000000, -0.0005381800000000 ] - [ -0.0007607000000000, 0.0012939800000000, -0.0005381800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000506000000000, -0.0000793500000000, 0.0001739400000000 ] - [ 0.0000899400000000, 0.0003871100000000, 0.0005000300000000 ] - [ 0.0000841300000000, -0.0002593200000000, -0.0002231000000000 ] - [ -0.0002444800000000, 0.0004689300000000, -0.0004596400000000 ] - [ 0.0000899400000000, -0.0003871100000000, 0.0005000300000000 ] - [ 0.0000506000000000, 0.0000793500000000, 0.0001739400000000 ] - [ -0.0002444800000000, -0.0004689300000000, -0.0004596400000000 ] - [ 0.0000841300000000, 0.0002593200000000, -0.0002231000000000 ] - [ 0.0007200400000000, -0.0010527900000000, 0.0006104600000000 ] - [ 0.0007200400000000, 0.0010527900000000, 0.0006104600000000 ] - [ -0.0006658300000000, -0.0000977600000000, 0.0019997900000000 ] - [ -0.0006658300000000, 0.0000977600000000, 0.0019997900000000 ] - [ 0.0017328800000000, 0.0002320100000000, -0.0017146200000000 ] - [ 0.0017328800000000, -0.0002320100000000, -0.0017146200000000 ] - [ 0.0005087200000000, -0.0006742300000000, -0.0004863100000000 ] - [ 0.0005087200000000, 0.0006742300000000, -0.0004863100000000 ] - [ -0.0001122100000000, 0.0013417200000000, -0.0008143800000000 ] - [ 0.0024607100000000, 0.0075182100000000, -0.0091031700000000 ] - [ 0.0000523300000000, -0.0004001500000000, 0.0006352500000000 ] - [ -0.0011734200000000, 0.0036912100000000, 0.0045690300000000 ] - [ 0.0024607100000000, -0.0075182100000000, -0.0091031700000000 ] - [ -0.0001122100000000, -0.0013417200000000, -0.0008143800000000 ] - [ -0.0011734200000000, -0.0036912100000000, 0.0045690300000000 ] - [ 0.0000523300000000, 0.0004001500000000, 0.0006352500000000 ] - [ -0.0021714100000000, 0.0000000000000000, -0.0000158100000000 ] - [ -0.0008527900000000, 0.0000000000000000, 0.0010582600000000 ] - [ 0.0022021400000000, 0.0000000000000000, 0.0030707500000000 ] - [ -0.0008044800000000, 0.0000000000000000, 0.0013525000000000 ] - [ 0.0007218700000000, 0.0000000000000000, 0.0007998100000000 ] - [ -0.0002846000000000, 0.0000000000000000, -0.0008660900000000 ] - [ 0.0056919900000000, 0.0000000000000000, -0.0081945000000000 ] - [ -0.0004927200000000, 0.0000000000000000, -0.0014678000000000 ] - [ -0.0386419500000000, 0.0000000000000000, -0.0440927800000000 ] - [ -0.0008299600000000, 0.0000000000000000, 0.0007158300000000 ] - [ -0.0008569600000000, 0.0000000000000000, 0.0068099500000000 ] - [ -0.0006407300000000, 0.0000000000000000, 0.0014084100000000 ] - [ -0.0004168900000000, 0.0000000000000000, -0.0016474000000000 ] - [ -0.0004205600000000, 0.0000000000000000, -0.0010381400000000 ] - [ 0.0000868000000000, 0.0000000000000000, 0.0002893800000000 ] - [ -0.0005722000000000, 0.0000000000000000, -0.0009120500000000 ] - [ 0.0004994400000000, -0.0001414400000000, 0.0005211800000000 ] - [ 0.0004994400000000, 0.0001414400000000, 0.0005211800000000 ] - [ 0.0007404200000000, -0.0007037600000000, 0.0014767700000000 ] - [ 0.0007404200000000, 0.0007037600000000, 0.0014767700000000 ] - [ 0.0026636100000000, 0.0010989900000000, 0.0014995700000000 ] - [ 0.0026636100000000, -0.0010989900000000, 0.0014995700000000 ] - [ 0.0008588100000000, -0.0026992800000000, -0.0040448200000000 ] - [ 0.0008588100000000, 0.0026992800000000, -0.0040448200000000 ] - [ 0.0404847900000000, 0.0000000000000000, 0.0750951500000000 ] - [ 0.0007872500000000, 0.0000000000000000, 0.0005833500000000 ] - [ 0.0005408600000000, 0.0000000000000000, -0.0025771800000000 ] - [ 0.0007155600000000, 0.0000000000000000, -0.0003278700000000 ] - [ -0.0011392600000000, -0.0019665200000000, 0.0073525600000000 ] - [ -0.0001779400000000, 0.0006630200000000, -0.0004704500000000 ] - [ -0.0001261800000000, 0.0006823400000000, -0.0032284000000000 ] - [ -0.0002502500000000, 0.0004792400000000, -0.0010759500000000 ] - [ -0.0011392600000000, 0.0019665200000000, 0.0073525600000000 ] - [ -0.0001779400000000, -0.0006630200000000, -0.0004704500000000 ] - [ -0.0001261800000000, -0.0006823400000000, -0.0032284000000000 ] - [ -0.0002502500000000, -0.0004792400000000, -0.0010759500000000 ] - [ -0.0004950800000000, 0.0002376900000000, -0.0002593700000000 ] - [ -0.0004950800000000, -0.0002376900000000, -0.0002593700000000 ] - [ -0.0002786700000000, 0.0002169200000000, -0.0010790400000000 ] - [ -0.0002786700000000, -0.0002169200000000, -0.0010790400000000 ] - [ -0.0016413000000000, -0.0011895700000000, 0.0036360400000000 ] - [ -0.0016413000000000, 0.0011895700000000, 0.0036360400000000 ] - [ -0.0004226500000000, 0.0006085300000000, -0.0015477200000000 ] - [ -0.0004226500000000, -0.0006085300000000, -0.0015477200000000 ] - [ -0.0005247300000000, -0.0001559700000000, 0.0024886800000000 ] - [ -0.0005440100000000, 0.0004738000000000, 0.0009074100000000 ] - [ -0.0008067300000000, 0.0003200000000000, -0.0000499200000000 ] - [ -0.0004893900000000, 0.0007165000000000, 0.0005483100000000 ] - [ -0.0005247300000000, 0.0001559700000000, 0.0024886800000000 ] - [ -0.0005440100000000, -0.0004738000000000, 0.0009074100000000 ] - [ -0.0008067300000000, -0.0003200000000000, -0.0000499200000000 ] - [ -0.0004893900000000, -0.0007165000000000, 0.0005483100000000 ] - [ 0.0007588400000000, 0.0000000000000000, 0.0003039700000000 ] - [ 0.0007025600000000, 0.0000000000000000, 0.0001264300000000 ] - [ -0.0002400700000000, 0.0000000000000000, -0.0009846100000000 ] - [ 0.0007541500000000, 0.0000000000000000, -0.0000860100000000 ] - [ -0.0009325900000000, 0.0001392100000000, -0.0000208600000000 ] - [ -0.0009325900000000, -0.0001392100000000, -0.0000208600000000 ] - [ -0.0007889100000000, 0.0003067500000000, -0.0000217700000000 ] - [ -0.0007889100000000, -0.0003067500000000, -0.0000217700000000 ] - [ 0.0007360900000000, 0.0007514800000000, -0.0005573700000000 ] - [ 0.0006275300000000, 0.0004774200000000, -0.0006174000000000 ] - [ -0.0000239900000000, 0.0014474100000000, -0.0007907000000000 ] - [ 0.0004176400000000, 0.0001525900000000, -0.0007879100000000 ] - [ 0.0006275300000000, -0.0004774200000000, -0.0006174000000000 ] - [ 0.0007360900000000, -0.0007514800000000, -0.0005573700000000 ] - [ 0.0004176400000000, -0.0001525900000000, -0.0007879100000000 ] - [ -0.0000239900000000, -0.0014474100000000, -0.0007907000000000 ] - [ 0.0034490900000000, 0.0000000000000000, -0.0058237800000000 ] - [ 0.0006742000000000, 0.0000000000000000, -0.0008325600000000 ] - [ -0.0140129000000000, 0.0000000000000000, -0.0167387900000000 ] - [ 0.0004873500000000, 0.0000000000000000, -0.0005069400000000 ] - [ 0.0001061000000000, 0.0000000000000000, 0.0009249000000000 ] - [ 0.0002957000000000, 0.0000000000000000, 0.0006364100000000 ] - [ 0.0019694200000000, 0.0000000000000000, -0.0010593300000000 ] - [ 0.0004016900000000, 0.0000000000000000, 0.0005882800000000 ] - [ -0.0012285900000000, -0.0003719500000000, -0.0008499400000000 ] - [ -0.0002692400000000, 0.0012411800000000, 0.0006877500000000 ] - [ 0.0014341700000000, 0.0041089900000000, 0.0004735100000000 ] - [ 0.0003484000000000, -0.0002284500000000, 0.0011261100000000 ] - [ -0.0002692400000000, -0.0012411800000000, 0.0006877500000000 ] - [ -0.0012285900000000, 0.0003719500000000, -0.0008499400000000 ] - [ 0.0003484000000000, 0.0002284500000000, 0.0011261100000000 ] - [ 0.0014341700000000, -0.0041089900000000, 0.0004735100000000 ] - [ -0.0007881000000000, -0.0042608800000000, -0.0047673000000000 ] - [ -0.0007881000000000, 0.0042608800000000, -0.0047673000000000 ] - [ -0.0006979500000000, 0.0012959500000000, 0.0004678600000000 ] - [ -0.0006979500000000, -0.0012959500000000, 0.0004678600000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002431900000000, 0.0000886900000000, 0.0001794900000000 ] - [ -0.0012431000000000, 0.0002625400000000, 0.0008135000000000 ] - [ -0.0002078300000000, -0.0000207200000000, -0.0000943700000000 ] - [ -0.0045928800000000, -0.0001950300000000, -0.0013472700000000 ] - [ -0.0007581800000000, 0.0002505500000000, 0.0007755900000000 ] - [ -0.0005652400000000, -0.0005206700000000, 0.0002030200000000 ] - [ -0.0009540000000000, 0.0009256300000000, -0.0007623200000000 ] - [ -0.0009781600000000, -0.0009853800000000, -0.0000287500000000 ] - [ 0.0013327600000000, -0.0000221100000000, 0.0008977700000000 ] - [ 0.0058931500000000, -0.0004083400000000, 0.0010943200000000 ] - [ 0.0015040700000000, 0.0001363400000000, 0.0014984300000000 ] - [ 0.0025146000000000, -0.0003002700000000, 0.0014633400000000 ] - [ -0.0002236900000000, -0.0002346000000000, -0.0013160400000000 ] - [ -0.0015040700000000, 0.0005444000000000, -0.0010974300000000 ] - [ -0.0000172300000000, -0.0002253900000000, -0.0010451000000000 ] - [ -0.0007161400000000, 0.0002585300000000, -0.0012414900000000 ] - [ 0.0003177800000000, -0.0004416400000000, 0.0000861400000000 ] - [ 0.0074874600000000, 0.0025593700000000, -0.0006109600000000 ] - [ 0.0002639600000000, -0.0003359100000000, 0.0000740000000000 ] - [ 0.0001934900000000, 0.0007356200000000, 0.0016299700000000 ] - [ 0.0011157800000000, -0.0033692400000000, -0.0028133900000000 ] - [ 0.0009107900000000, 0.0013789900000000, 0.0003102500000000 ] - [ -0.0000850200000000, -0.0010060400000000, 0.0010476100000000 ] - [ 0.0005882800000000, 0.0005906400000000, 0.0000705100000000 ] - [ 0.0054193600000000, 0.0019321900000000, -0.0001130900000000 ] - [ -0.0002858000000000, -0.0004130400000000, 0.0012557100000000 ] - [ 0.0010247500000000, 0.0013756600000000, -0.0004499800000000 ] - [ -0.0002669000000000, -0.0004560700000000, 0.0009730700000000 ] - [ -0.0017345500000000, -0.0005982800000000, -0.0016134300000000 ] - [ -0.0009877400000000, 0.0001667900000000, -0.0012563400000000 ] - [ -0.0055822600000000, -0.0001656000000000, 0.0004214100000000 ] - [ -0.0009856700000000, 0.0001328100000000, -0.0012488400000000 ] - [ 0.0576677400000000, 0.0482878100000000, -0.0231564600000000 ] - [ 0.0003114300000000, -0.0006717400000000, 0.0005985400000000 ] - [ 0.0006227000000000, 0.0000417200000000, 0.0005500000000000 ] - [ -0.0000946600000000, -0.0000032200000000, 0.0008753300000000 ] - [ -0.0042640200000000, 0.0000093800000000, -0.0008186700000000 ] - [ -0.0011339700000000, -0.0000624200000000, -0.0010535000000000 ] - [ -0.0013440300000000, 0.0000847100000000, -0.0009596100000000 ] - [ -0.0010356100000000, -0.0000874100000000, -0.0011818900000000 ] - [ -0.0003445900000000, 0.0012449300000000, 0.0003751400000000 ] - [ -0.0012380900000000, -0.0023353700000000, 0.0027463200000000 ] - [ 0.0005018000000000, 0.0000745500000000, 0.0010611000000000 ] - [ -0.0007167600000000, -0.0012963200000000, 0.0002271500000000 ] - [ 0.0003825300000000, -0.0003493900000000, -0.0009936900000000 ] - [ 0.0006023300000000, 0.0018782400000000, -0.0020404300000000 ] - [ 0.0007294900000000, -0.0011417200000000, -0.0007245100000000 ] - [ -0.0001931400000000, 0.0016983900000000, 0.0009015900000000 ] - [ 0.0175829900000000, 0.0149479400000000, 0.0007004600000000 ] - [ 0.0002571700000000, -0.0000311800000000, -0.0001962500000000 ] - [ 0.0004446600000000, 0.0001271300000000, -0.0002505000000000 ] - [ 0.0005354600000000, -0.0001218700000000, -0.0001260700000000 ] - [ -0.0819299300000000, -0.0641081400000000, 0.0279249500000000 ] - [ -0.0007260500000000, 0.0009159500000000, -0.0006741500000000 ] - [ -0.0014745800000000, 0.0002515400000000, -0.0007820000000000 ] - [ -0.0007347000000000, 0.0005449500000000, -0.0006861700000000 ] - [ -0.0089564700000000, -0.0021021000000000, 0.0002214900000000 ] - [ -0.0015310600000000, 0.0008959100000000, -0.0013644600000000 ] - [ -0.0013269800000000, -0.0004055900000000, -0.0008155800000000 ] - [ -0.0009083400000000, -0.0004329900000000, -0.0006997900000000 ] - [ -0.0003699400000000, -0.0003345900000000, -0.0002202300000000 ] - [ 0.0013756800000000, 0.0019258500000000, -0.0012023500000000 ] - [ -0.0004940600000000, -0.0000816000000000, -0.0007487800000000 ] - [ -0.0002234100000000, 0.0003642300000000, 0.0002177000000000 ] - [ -0.0002732100000000, 0.0008048300000000, 0.0005896400000000 ] - [ 0.0008976400000000, -0.0021575800000000, -0.0002951300000000 ] - [ -0.0002704100000000, 0.0003618000000000, 0.0005266800000000 ] - [ -0.0003583500000000, -0.0004779700000000, 0.0012180600000000 ] - [ 0.0017853000000000, 0.0006751100000000, 0.0009313800000000 ] - [ -0.0000863400000000, 0.0006736800000000, 0.0008230100000000 ] - [ 0.0003642800000000, 0.0005652600000000, 0.0007102800000000 ] - [ -0.0000951500000000, 0.0007006600000000, 0.0008063200000000 ] - [ 0.0014683800000000, -0.0008295600000000, 0.0013121700000000 ] - [ 0.0001648300000000, -0.0006791500000000, 0.0006703400000000 ] - [ 0.0001657500000000, -0.0005839700000000, 0.0007504500000000 ] - [ 0.0000305900000000, -0.0006325800000000, 0.0007569000000000 ] - [ 0.0051662200000000, -0.0008135900000000, -0.0001446300000000 ] - [ 0.0010703600000000, 0.0002395300000000, -0.0001647200000000 ] - [ 0.0011327500000000, -0.0002147900000000, -0.0004281800000000 ] - [ 0.0009665300000000, 0.0001667800000000, -0.0001114100000000 ] - [ 0.0000359200000000, -0.0002661900000000, 0.0000408200000000 ] - [ 0.0008821600000000, 0.0003437100000000, -0.0003995300000000 ] - [ -0.0004657700000000, -0.0001254700000000, 0.0002545400000000 ] - [ 0.0004831700000000, 0.0004533600000000, 0.0003621900000000 ] - [ 0.0010841500000000, -0.0028201200000000, -0.0012389400000000 ] - [ 0.0002496300000000, 0.0015856000000000, -0.0014077800000000 ] - [ 0.0002519600000000, 0.0002878200000000, -0.0006339300000000 ] - [ 0.0010822900000000, 0.0015251800000000, -0.0000693600000000 ] - [ 0.0003338700000000, -0.0012137500000000, -0.0009156400000000 ] - [ 0.0017583400000000, 0.0015665700000000, -0.0032837800000000 ] - [ 0.0003316300000000, -0.0005462500000000, -0.0008037800000000 ] - [ 0.0017512200000000, 0.0007918500000000, 0.0018574800000000 ] - [ -0.0030287400000000, 0.0011462000000000, 0.0005305700000000 ] - [ 0.0000263900000000, -0.0000851800000000, -0.0005484300000000 ] - [ -0.0033516400000000, 0.0028286100000000, -0.0067072400000000 ] - [ 0.0000179000000000, 0.0000953000000000, -0.0003525800000000 ] - [ 0.0016992600000000, -0.0000623600000000, 0.0002749500000000 ] - [ 0.0007791100000000, 0.0000881000000000, 0.0006779600000000 ] - [ 0.0020433100000000, -0.0003277800000000, 0.0005896200000000 ] - [ 0.0008226800000000, 0.0002072800000000, 0.0008111100000000 ] - [ 0.0007480300000000, 0.0009000700000000, 0.0009598200000000 ] - [ 0.0007416400000000, -0.0003599700000000, 0.0005743400000000 ] - [ 0.0007941200000000, 0.0016157600000000, 0.0002415600000000 ] - [ 0.0007923100000000, -0.0002025000000000, 0.0002197400000000 ] - [ 0.0005941200000000, -0.0002968100000000, 0.0006239400000000 ] - [ 0.0033567800000000, -0.0020206400000000, 0.0032713600000000 ] - [ 0.0005566600000000, -0.0000787900000000, 0.0005693900000000 ] - [ 0.0010809700000000, -0.0014842000000000, -0.0001186400000000 ] - [ -0.0010339300000000, 0.0008001800000000, 0.0006428600000000 ] - [ -0.0017629800000000, -0.0020587100000000, 0.0016012100000000 ] - [ -0.0011536000000000, 0.0004711000000000, 0.0000265000000000 ] - [ -0.0022382300000000, -0.0019244200000000, -0.0010614900000000 ]- atom: 53 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002440500000000, -0.0000888600000000, -0.0001788100000000 ] - [ 0.0012425900000000, -0.0002623100000000, -0.0008090800000000 ] - [ 0.0002102300000000, 0.0000196400000000, 0.0000933900000000 ] - [ 0.0045674000000000, 0.0001857300000000, 0.0013328500000000 ] - [ 0.0007584200000000, -0.0002451800000000, -0.0007723800000000 ] - [ 0.0005652900000000, 0.0005178800000000, -0.0002008000000000 ] - [ 0.0009576000000000, -0.0009140200000000, 0.0007566900000000 ] - [ 0.0009800000000000, 0.0009823600000000, 0.0000265300000000 ] - [ -0.0001077000000000, 0.0000016100000000, 0.0014662600000000 ] - [ -0.0046683700000000, 0.0004575600000000, 0.0012861500000000 ] - [ -0.0002879600000000, -0.0001366800000000, 0.0008588200000000 ] - [ -0.0013000900000000, 0.0003002200000000, 0.0008973400000000 ] - [ 0.0014353600000000, 0.0002382900000000, -0.0010399500000000 ] - [ 0.0027197500000000, -0.0005485600000000, -0.0012591300000000 ] - [ 0.0012280900000000, 0.0002262800000000, -0.0013100400000000 ] - [ 0.0019278400000000, -0.0002595300000000, -0.0011144400000000 ] - [ -0.0003183200000000, 0.0004397200000000, -0.0000884600000000 ] - [ -0.0077906900000000, -0.0024637300000000, 0.0003095500000000 ] - [ -0.0002634000000000, 0.0003327100000000, -0.0000714800000000 ] - [ -0.0002063000000000, -0.0007209600000000, -0.0016203600000000 ] - [ -0.0011397100000000, 0.0033748700000000, 0.0028051400000000 ] - [ -0.0009130100000000, -0.0013841500000000, -0.0003142900000000 ] - [ 0.0000757800000000, 0.0009976700000000, -0.0010377500000000 ] - [ -0.0005889400000000, -0.0005912300000000, -0.0000683900000000 ] - [ -0.0064882800000000, -0.0020314600000000, 0.0022847700000000 ] - [ -0.0009244700000000, 0.0004108100000000, 0.0010980600000000 ] - [ -0.0022166900000000, -0.0013713100000000, 0.0028114700000000 ] - [ -0.0009440200000000, 0.0004541400000000, 0.0013845900000000 ] - [ 0.0005181300000000, 0.0006031600000000, -0.0007381500000000 ] - [ -0.0002252600000000, -0.0001692200000000, -0.0010985400000000 ] - [ 0.0043770200000000, 0.0001690600000000, -0.0027884600000000 ] - [ -0.0002291400000000, -0.0001358400000000, -0.0011078700000000 ] - [ -0.0590300300000000, -0.0499386400000000, 0.0259720000000000 ] - [ -0.0014613800000000, 0.0006689600000000, 0.0013818600000000 ] - [ -0.0017727000000000, -0.0000380400000000, 0.0014378100000000 ] - [ -0.0010553300000000, -0.0000002700000000, 0.0011045900000000 ] - [ 0.0030993600000000, -0.0000059700000000, -0.0011588400000000 ] - [ -0.0000270400000000, 0.0000621200000000, -0.0009291800000000 ] - [ 0.0001878600000000, -0.0000812700000000, -0.0010271500000000 ] - [ -0.0001216100000000, 0.0000866200000000, -0.0007980800000000 ] - [ 0.0015005000000000, -0.0012437300000000, 0.0016021300000000 ] - [ 0.0023882700000000, 0.0023242500000000, -0.0007616300000000 ] - [ 0.0006640800000000, -0.0000745700000000, 0.0009213700000000 ] - [ 0.0018771000000000, 0.0012896400000000, 0.0017578900000000 ] - [ 0.0007674100000000, 0.0003510900000000, -0.0009828000000000 ] - [ 0.0005528100000000, -0.0018861000000000, 0.0000719400000000 ] - [ 0.0004159000000000, 0.0011444200000000, -0.0012585600000000 ] - [ 0.0013382300000000, -0.0017032400000000, -0.0028953900000000 ] - [ -0.0163465400000000, -0.0151845300000000, -0.0006370600000000 ] - [ 0.0012210800000000, 0.0000335900000000, 0.0002637900000000 ] - [ 0.0010292200000000, -0.0001286400000000, 0.0003083800000000 ] - [ 0.0009586100000000, 0.0001234200000000, 0.0001957800000000 ] - [ 0.0816437900000000, 0.0669181700000000, -0.0297449700000000 ] - [ -0.0000935000000000, 0.0001913400000000, -0.0008199100000000 ] - [ 0.0006522600000000, 0.0008515400000000, -0.0007207700000000 ] - [ -0.0000879300000000, 0.0005572000000000, -0.0008107500000000 ] - [ 0.0081407200000000, 0.0011263300000000, -0.0017109200000000 ] - [ 0.0007128200000000, -0.0020011300000000, -0.0001303600000000 ] - [ 0.0005073900000000, -0.0007057300000000, -0.0006883900000000 ] - [ 0.0000849800000000, -0.0006646400000000, -0.0007965800000000 ] - [ -0.0005269600000000, 0.0003343600000000, -0.0010438500000000 ] - [ -0.0022653000000000, -0.0019120700000000, -0.0000559200000000 ] - [ -0.0003983200000000, 0.0000821200000000, -0.0005213700000000 ] - [ -0.0006664700000000, -0.0003618600000000, -0.0014756100000000 ] - [ -0.0006131900000000, -0.0008060800000000, 0.0006709800000000 ] - [ -0.0017880000000000, 0.0021668200000000, 0.0015676900000000 ] - [ -0.0006172600000000, -0.0003575100000000, 0.0007365500000000 ] - [ -0.0005294000000000, 0.0004759900000000, 0.0000362900000000 ] - [ -0.0026039300000000, 0.0004281500000000, 0.0005623200000000 ] - [ -0.0007357500000000, 0.0004299500000000, 0.0006749400000000 ] - [ -0.0011844000000000, 0.0005367400000000, 0.0007854900000000 ] - [ -0.0007240300000000, 0.0004052800000000, 0.0006913300000000 ] - [ -0.0022863100000000, -0.0002800100000000, 0.0001850200000000 ] - [ -0.0009810100000000, -0.0004279000000000, 0.0008310700000000 ] - [ -0.0009857900000000, -0.0005205000000000, 0.0007468800000000 ] - [ -0.0008524400000000, -0.0004662200000000, 0.0007393500000000 ] - [ -0.0036720000000000, 0.0008056300000000, 0.0000699600000000 ] - [ 0.0003963500000000, -0.0002370100000000, 0.0001031400000000 ] - [ 0.0003433300000000, 0.0002128300000000, 0.0003597500000000 ] - [ 0.0005105400000000, -0.0001661100000000, 0.0000456600000000 ] - [ -0.0015084600000000, 0.0002656200000000, 0.0000261200000000 ] - [ -0.0023630400000000, -0.0003414900000000, 0.0004650500000000 ] - [ -0.0010142000000000, 0.0001257200000000, -0.0001853700000000 ] - [ -0.0019649400000000, -0.0004493700000000, -0.0002931300000000 ] - [ -0.0002613700000000, 0.0039081700000000, -0.0002536500000000 ] - [ 0.0005710700000000, -0.0004776100000000, -0.0000913400000000 ] - [ 0.0005650200000000, 0.0008124800000000, -0.0008644000000000 ] - [ -0.0002685600000000, -0.0004189500000000, -0.0014381700000000 ] - [ 0.0004824800000000, 0.0001034400000000, -0.0005818200000000 ] - [ -0.0009329800000000, -0.0026641400000000, 0.0017768400000000 ] - [ 0.0004788500000000, -0.0005631200000000, -0.0006999400000000 ] - [ -0.0009362800000000, -0.0018873800000000, -0.0033465300000000 ] - [ 0.0039235400000000, -0.0011499300000000, -0.0017830300000000 ] - [ 0.0008642600000000, 0.0000868600000000, -0.0007156200000000 ] - [ 0.0042949800000000, -0.0028178000000000, 0.0054231700000000 ] - [ 0.0008747800000000, -0.0000938800000000, -0.0009144100000000 ] - [ -0.0008048800000000, 0.0000613100000000, 0.0009883000000000 ] - [ 0.0001125800000000, -0.0000859100000000, 0.0005722200000000 ] - [ -0.0011522600000000, 0.0003245200000000, 0.0006800300000000 ] - [ 0.0000691500000000, -0.0002058000000000, 0.0004452400000000 ] - [ 0.0000785500000000, 0.0002000700000000, 0.0005359200000000 ] - [ 0.0000794400000000, 0.0014677200000000, 0.0009215800000000 ] - [ 0.0000327500000000, -0.0005167900000000, 0.0012593800000000 ] - [ 0.0000308000000000, 0.0013105600000000, 0.0012787200000000 ] - [ 0.0002297000000000, -0.0008033000000000, 0.0008709500000000 ] - [ -0.0025526800000000, 0.0009243300000000, -0.0017881800000000 ] - [ 0.0002716500000000, -0.0010170600000000, 0.0009260600000000 ] - [ -0.0002606900000000, 0.0003755100000000, 0.0016233900000000 ] - [ -0.0004455500000000, -0.0008011800000000, -0.0007118900000000 ] - [ 0.0002862400000000, 0.0020699600000000, -0.0016754100000000 ] - [ -0.0003190000000000, -0.0004659600000000, -0.0000945600000000 ] - [ 0.0007778200000000, 0.0019199100000000, 0.0009953500000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002821200000000, -0.0011624300000000, -0.0002349400000000 ] - [ -0.0003939000000000, 0.0017838800000000, 0.0001685900000000 ] - [ 0.0004920100000000, -0.0014733600000000, -0.0001770000000000 ] - [ -0.0020999100000000, 0.0028459300000000, 0.0002937100000000 ] - [ 0.0005826500000000, 0.0002983300000000, -0.0005153200000000 ] - [ -0.0004683700000000, -0.0008079800000000, 0.0001222800000000 ] - [ 0.0011189200000000, 0.0001802600000000, 0.0003898200000000 ] - [ -0.0015773700000000, -0.0015542900000000, 0.0002492900000000 ] - [ 0.0021296600000000, -0.0048898600000000, 0.0028824600000000 ] - [ 0.0000590500000000, 0.0060389000000000, 0.0009563400000000 ] - [ 0.0006719100000000, -0.0010495500000000, 0.0007366000000000 ] - [ 0.0008485300000000, 0.0004219600000000, 0.0019986200000000 ] - [ 0.0001570500000000, -0.0007519100000000, -0.0012423400000000 ] - [ 0.0010718000000000, 0.0003539600000000, -0.0011921900000000 ] - [ 0.0002320400000000, -0.0005577100000000, -0.0009463300000000 ] - [ 0.0005249700000000, 0.0004599900000000, -0.0014683100000000 ] - [ 0.0002452400000000, -0.0020449700000000, 0.0001230300000000 ] - [ 0.0005629800000000, 0.0060124700000000, 0.0000315200000000 ] - [ 0.0003213800000000, -0.0017578400000000, 0.0004056500000000 ] - [ -0.0005464600000000, 0.0042568100000000, -0.0009425700000000 ] - [ -0.0033030400000000, -0.0024303100000000, -0.0047675000000000 ] - [ 0.0008878000000000, -0.0017739100000000, 0.0011149600000000 ] - [ -0.0011717100000000, -0.0011027500000000, 0.0019694800000000 ] - [ 0.0004188600000000, -0.0012426300000000, -0.0012871800000000 ] - [ -0.0003001100000000, 0.0096087700000000, 0.0020849400000000 ] - [ -0.0009602800000000, -0.0018954400000000, 0.0016384500000000 ] - [ 0.0016653700000000, 0.0024351100000000, 0.0023793100000000 ] - [ -0.0006204400000000, -0.0020688200000000, 0.0007624600000000 ] - [ -0.0008700500000000, 0.0014092900000000, -0.0011247200000000 ] - [ -0.0005908800000000, -0.0009967000000000, -0.0011843100000000 ] - [ -0.0032740100000000, 0.0015535600000000, -0.0002769500000000 ] - [ -0.0004737600000000, -0.0012809700000000, -0.0012517700000000 ] - [ 0.0453975300000000, 0.1135367400000000, -0.0400802100000000 ] - [ 0.0003350900000000, -0.0036391800000000, 0.0004146500000000 ] - [ -0.0005649200000000, 0.0014095200000000, 0.0004404800000000 ] - [ -0.0005283100000000, -0.0011984600000000, 0.0011202800000000 ] - [ 0.0000711300000000, 0.0013166900000000, -0.0014266700000000 ] - [ -0.0007982700000000, -0.0011557600000000, -0.0008769100000000 ] - [ -0.0004248000000000, 0.0010846000000000, -0.0007184900000000 ] - [ -0.0008427500000000, -0.0009950400000000, -0.0011804400000000 ] - [ 0.0014555100000000, -0.0017159400000000, 0.0004809000000000 ] - [ -0.0007796900000000, -0.0004690000000000, 0.0040243400000000 ] - [ 0.0012545600000000, -0.0009200500000000, 0.0014474600000000 ] - [ -0.0015878000000000, 0.0011790400000000, -0.0007015200000000 ] - [ 0.0000770800000000, -0.0009416800000000, -0.0010459900000000 ] - [ 0.0010505000000000, -0.0002934100000000, -0.0002525500000000 ] - [ -0.0007402600000000, -0.0015270800000000, -0.0004937000000000 ] - [ 0.0050007400000000, 0.0005047400000000, -0.0019137600000000 ] - [ 0.0149645300000000, -0.0004840200000000, 0.0025093700000000 ] - [ 0.0001146500000000, 0.0013736400000000, -0.0000770000000000 ] - [ 0.0011507300000000, -0.0010738300000000, -0.0000916000000000 ] - [ 0.0006157500000000, 0.0009864400000000, 0.0001056800000000 ] - [ -0.0642569800000000, -0.1594247600000000, 0.0436720900000000 ] - [ -0.0000535400000000, 0.0034218300000000, -0.0006439100000000 ] - [ -0.0007134900000000, -0.0011551200000000, -0.0007261400000000 ] - [ -0.0004146700000000, 0.0017287900000000, -0.0007578600000000 ] - [ 0.0012100000000000, 0.0255620600000000, 0.0006925600000000 ] - [ -0.0018646300000000, 0.0042955700000000, -0.0019465000000000 ] - [ -0.0005578700000000, -0.0009934000000000, -0.0010454000000000 ] - [ -0.0005282200000000, 0.0002896100000000, -0.0004780900000000 ] - [ -0.0014777800000000, 0.0008716700000000, -0.0004316300000000 ] - [ 0.0030675100000000, 0.0005324100000000, -0.0023496800000000 ] - [ -0.0007435200000000, 0.0004050400000000, -0.0010128400000000 ] - [ 0.0001007500000000, -0.0003743400000000, 0.0006432900000000 ] - [ 0.0003248600000000, 0.0013078500000000, 0.0005313600000000 ] - [ -0.0026256500000000, 0.0004325800000000, 0.0006190600000000 ] - [ -0.0001279700000000, 0.0008192200000000, 0.0004844800000000 ] - [ -0.0003196000000000, -0.0005335700000000, 0.0000614800000000 ] - [ -0.0002887100000000, -0.0010375200000000, 0.0007890500000000 ] - [ -0.0002902500000000, 0.0015896400000000, 0.0008078200000000 ] - [ -0.0003957300000000, -0.0005353800000000, 0.0005617100000000 ] - [ -0.0002630900000000, 0.0014577500000000, 0.0008428500000000 ] - [ -0.0001389600000000, -0.0009363800000000, 0.0011222300000000 ] - [ -0.0002807000000000, 0.0002614400000000, 0.0004885600000000 ] - [ -0.0003779600000000, -0.0011001500000000, 0.0008174400000000 ] - [ -0.0003249300000000, 0.0000463100000000, 0.0007195000000000 ] - [ -0.0010217100000000, -0.0013003700000000, -0.0007457900000000 ] - [ 0.0009871900000000, 0.0009603700000000, -0.0001139900000000 ] - [ 0.0002630500000000, -0.0008794400000000, -0.0002637300000000 ] - [ 0.0009728600000000, 0.0008395200000000, 0.0001265200000000 ] - [ -0.0011174200000000, 0.0005143100000000, 0.0004309400000000 ] - [ -0.0000524700000000, -0.0001982000000000, -0.0008639500000000 ] - [ -0.0010874000000000, 0.0004716000000000, 0.0001079800000000 ] - [ 0.0005049300000000, -0.0004379100000000, -0.0001605700000000 ] - [ -0.0005647300000000, 0.0021908100000000, -0.0000298700000000 ] - [ 0.0006702500000000, 0.0010698000000000, -0.0015496400000000 ] - [ -0.0006183100000000, 0.0010750700000000, -0.0017720400000000 ] - [ 0.0037949000000000, 0.0021830100000000, 0.0028621600000000 ] - [ 0.0004177400000000, 0.0008764700000000, -0.0005608800000000 ] - [ 0.0017503000000000, -0.0028814500000000, -0.0027199300000000 ] - [ -0.0002460500000000, 0.0008726800000000, -0.0015446600000000 ] - [ 0.0025242900000000, -0.0028923200000000, 0.0018068500000000 ] - [ 0.0016137300000000, -0.0023399600000000, 0.0007755900000000 ] - [ 0.0003832100000000, 0.0009254900000000, -0.0008036000000000 ] - [ 0.0041082200000000, -0.0011955700000000, -0.0119457400000000 ] - [ 0.0001363700000000, 0.0013555900000000, -0.0001802500000000 ] - [ 0.0002787500000000, -0.0007575900000000, 0.0010363400000000 ] - [ 0.0005034000000000, 0.0006542500000000, 0.0005484800000000 ] - [ 0.0010998200000000, -0.0009231400000000, 0.0002658900000000 ] - [ 0.0005780600000000, 0.0008673600000000, 0.0007788900000000 ] - [ 0.0013257400000000, 0.0009835500000000, 0.0016047100000000 ] - [ 0.0000578500000000, 0.0009766200000000, 0.0004658400000000 ] - [ 0.0011675500000000, 0.0011835600000000, 0.0004773400000000 ] - [ -0.0006579000000000, 0.0011772000000000, 0.0010856100000000 ] - [ 0.0006650400000000, 0.0004467500000000, 0.0006470300000000 ] - [ -0.0010524700000000, -0.0004259900000000, -0.0006400900000000 ] - [ 0.0008805400000000, 0.0007320300000000, 0.0004887200000000 ] - [ -0.0005231800000000, -0.0027239400000000, 0.0011260000000000 ] - [ -0.0004817000000000, 0.0012370500000000, 0.0006509300000000 ] - [ -0.0014847300000000, 0.0001572800000000, -0.0009521700000000 ] - [ 0.0003400500000000, 0.0014393500000000, -0.0008168100000000 ] - [ -0.0056177000000000, 0.0010392400000000, 0.0035360500000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002815300000000, 0.0011575000000000, 0.0002330900000000 ] - [ 0.0003903100000000, -0.0017750900000000, -0.0001674300000000 ] - [ -0.0004943200000000, 0.0014692800000000, 0.0001765600000000 ] - [ 0.0021061300000000, -0.0028236900000000, -0.0002888700000000 ] - [ -0.0005813600000000, -0.0003008400000000, 0.0005127900000000 ] - [ 0.0004645700000000, 0.0008087500000000, -0.0001218000000000 ] - [ -0.0011223200000000, -0.0001893100000000, -0.0003860000000000 ] - [ 0.0015624900000000, 0.0015494800000000, -0.0002490800000000 ] - [ -0.0009213000000000, 0.0048969700000000, -0.0005375700000000 ] - [ 0.0013076600000000, -0.0054529800000000, 0.0016019600000000 ] - [ 0.0005421600000000, 0.0010421100000000, 0.0016204200000000 ] - [ 0.0003710900000000, -0.0004121900000000, 0.0003626400000000 ] - [ 0.0010573900000000, 0.0007472200000000, -0.0011146000000000 ] - [ 0.0001367200000000, -0.0003440600000000, -0.0011607600000000 ] - [ 0.0009802300000000, 0.0005527700000000, -0.0014099500000000 ] - [ 0.0006863300000000, -0.0004531000000000, -0.0008911400000000 ] - [ -0.0002406800000000, 0.0020398700000000, -0.0001182000000000 ] - [ -0.0005818200000000, -0.0059832700000000, -0.0000612400000000 ] - [ -0.0003171700000000, 0.0017509200000000, -0.0004076600000000 ] - [ 0.0005363800000000, -0.0042302700000000, 0.0009506300000000 ] - [ 0.0033157400000000, 0.0024087900000000, 0.0047717200000000 ] - [ -0.0008713200000000, 0.0017740100000000, -0.0010995700000000 ] - [ 0.0011652400000000, 0.0010874800000000, -0.0019664500000000 ] - [ -0.0004101500000000, 0.0012435100000000, 0.0012775000000000 ] - [ -0.0007974300000000, -0.0097045100000000, 0.0001369800000000 ] - [ -0.0002589800000000, 0.0018868900000000, 0.0007248100000000 ] - [ -0.0028601500000000, -0.0024392600000000, -0.0000035700000000 ] - [ -0.0005953700000000, 0.0020601200000000, 0.0015880100000000 ] - [ -0.0003485400000000, -0.0014120000000000, -0.0012320500000000 ] - [ -0.0006244600000000, 0.0009972300000000, -0.0011723500000000 ] - [ 0.0020405300000000, -0.0015514300000000, -0.0020720900000000 ] - [ -0.0007393400000000, 0.0012795500000000, -0.0011060100000000 ] - [ -0.0501130700000000, -0.1185273700000000, 0.0451190000000000 ] - [ -0.0014739700000000, 0.0036205100000000, 0.0015611000000000 ] - [ -0.0005892200000000, -0.0014047600000000, 0.0015243500000000 ] - [ -0.0006177300000000, 0.0011952500000000, 0.0008609500000000 ] - [ -0.0012216900000000, -0.0013127100000000, -0.0005563500000000 ] - [ -0.0003602600000000, 0.0011551900000000, -0.0011029900000000 ] - [ -0.0007278300000000, -0.0010812800000000, -0.0012603900000000 ] - [ -0.0003153300000000, 0.0009948700000000, -0.0008033600000000 ] - [ -0.0002990000000000, 0.0017045800000000, 0.0015058000000000 ] - [ 0.0019207500000000, 0.0004757500000000, -0.0020169500000000 ] - [ -0.0000985200000000, 0.0009118800000000, 0.0005307900000000 ] - [ 0.0027266900000000, -0.0011503800000000, 0.0026693500000000 ] - [ 0.0010742200000000, 0.0009385200000000, -0.0009331700000000 ] - [ 0.0001062200000000, 0.0003133700000000, -0.0017360400000000 ] - [ 0.0018976300000000, 0.0015185800000000, -0.0014852000000000 ] - [ -0.0038329500000000, -0.0004919500000000, -0.0000616100000000 ] - [ -0.0135674300000000, 0.0005465000000000, -0.0024392700000000 ] - [ 0.0013430100000000, -0.0013673900000000, 0.0001405200000000 ] - [ 0.0003273200000000, 0.0010734200000000, 0.0001625300000000 ] - [ 0.0008483300000000, -0.0009837200000000, -0.0000402500000000 ] - [ 0.0668176900000000, 0.1653488300000000, -0.0483778100000000 ] - [ -0.0007748800000000, -0.0023152600000000, -0.0008518600000000 ] - [ -0.0001162500000000, 0.0022459200000000, -0.0007663800000000 ] - [ -0.0004083500000000, -0.0006185100000000, -0.0007366000000000 ] - [ -0.0020273900000000, -0.0271980400000000, -0.0022119400000000 ] - [ 0.0010325400000000, -0.0053719100000000, 0.0004350300000000 ] - [ -0.0002626500000000, -0.0001120300000000, -0.0004516000000000 ] - [ -0.0002938700000000, -0.0013976400000000, -0.0010157300000000 ] - [ 0.0005907200000000, -0.0008682800000000, -0.0008387800000000 ] - [ -0.0039296400000000, -0.0005381100000000, 0.0010676400000000 ] - [ -0.0001479200000000, -0.0004010100000000, -0.0002456700000000 ] - [ -0.0009906400000000, 0.0003662500000000, -0.0019034000000000 ] - [ -0.0012207300000000, -0.0013022600000000, 0.0007391500000000 ] - [ 0.0017252200000000, -0.0004460100000000, 0.0006353600000000 ] - [ -0.0007610300000000, -0.0008110700000000, 0.0007763900000000 ] - [ -0.0005732800000000, 0.0005265200000000, 0.0012047000000000 ] - [ -0.0005330900000000, 0.0021367300000000, 0.0007057100000000 ] - [ -0.0005305800000000, -0.0004799900000000, 0.0006881200000000 ] - [ -0.0004239400000000, 0.0016390800000000, 0.0009347400000000 ] - [ -0.0005557900000000, -0.0003472900000000, 0.0006539800000000 ] - [ -0.0006835200000000, -0.0001637500000000, 0.0003739000000000 ] - [ -0.0005366800000000, -0.0013687900000000, 0.0010077200000000 ] - [ -0.0004424400000000, -0.0000038600000000, 0.0006801300000000 ] - [ -0.0004955000000000, -0.0011498100000000, 0.0007765500000000 ] - [ 0.0024794600000000, 0.0013010900000000, 0.0006743400000000 ] - [ 0.0004838000000000, -0.0009565200000000, 0.0000491400000000 ] - [ 0.0011970400000000, 0.0008780800000000, 0.0001973200000000 ] - [ 0.0005017600000000, -0.0008370800000000, -0.0001906500000000 ] - [ -0.0003574100000000, -0.0005094600000000, -0.0003644500000000 ] - [ -0.0014079800000000, 0.0001948400000000, 0.0009236900000000 ] - [ -0.0003742000000000, -0.0004664100000000, -0.0000439300000000 ] - [ -0.0019687700000000, 0.0004290400000000, 0.0002268000000000 ] - [ 0.0013811500000000, -0.0010569200000000, -0.0014674100000000 ] - [ 0.0001535200000000, 0.0000362200000000, 0.0000455300000000 ] - [ 0.0014386200000000, 0.0000450400000000, 0.0002776900000000 ] - [ -0.0029398900000000, -0.0010640900000000, -0.0043191700000000 ] - [ 0.0004071900000000, -0.0019687400000000, -0.0009348000000000 ] - [ -0.0009230600000000, 0.0017604300000000, 0.0012154800000000 ] - [ 0.0010702800000000, -0.0019799000000000, 0.0000521500000000 ] - [ -0.0016987500000000, 0.0017454200000000, -0.0032986800000000 ] - [ -0.0007182500000000, 0.0023533000000000, -0.0020266800000000 ] - [ 0.0005069300000000, -0.0009227300000000, -0.0004621900000000 ] - [ -0.0032249500000000, 0.0012560100000000, 0.0107054900000000 ] - [ 0.0007502500000000, -0.0013481100000000, -0.0010783800000000 ] - [ 0.0006130000000000, 0.0007571400000000, 0.0002435900000000 ] - [ 0.0003888500000000, -0.0006517000000000, 0.0007036500000000 ] - [ -0.0002051000000000, 0.0009229500000000, 0.0009951600000000 ] - [ 0.0003157400000000, -0.0008641200000000, 0.0004909500000000 ] - [ -0.0005087100000000, 0.0001308700000000, -0.0001089400000000 ] - [ 0.0007631900000000, 0.0001209500000000, 0.0010264200000000 ] - [ -0.0003465000000000, -0.0000644500000000, 0.0010195100000000 ] - [ 0.0014735700000000, -0.0000712400000000, 0.0004099800000000 ] - [ 0.0001566200000000, -0.0015474800000000, 0.0008473400000000 ] - [ 0.0018955500000000, -0.0006876900000000, 0.0021558100000000 ] - [ -0.0000592300000000, -0.0018304800000000, 0.0010065500000000 ] - [ 0.0013425100000000, 0.0016047100000000, 0.0003700300000000 ] - [ -0.0009888000000000, -0.0012304000000000, -0.0007170600000000 ] - [ 0.0000066400000000, -0.0001733300000000, 0.0008897900000000 ] - [ -0.0018133300000000, -0.0014335400000000, 0.0007575600000000 ] - [ 0.0041073500000000, -0.0010507600000000, -0.0035805300000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000976300000000, -0.0001347800000000, -0.0002802500000000 ] - [ 0.0004364700000000, -0.0000734200000000, -0.0014445100000000 ] - [ -0.0000105900000000, -0.0000257400000000, 0.0002254500000000 ] - [ -0.0010402000000000, 0.0004511500000000, 0.0016033400000000 ] - [ 0.0004876400000000, -0.0001882400000000, -0.0010278500000000 ] - [ 0.0000353700000000, 0.0002808200000000, -0.0005403600000000 ] - [ -0.0001993900000000, -0.0002561600000000, 0.0009057200000000 ] - [ -0.0003218100000000, -0.0001757400000000, 0.0005096000000000 ] - [ 0.0000054900000000, 0.0007624500000000, 0.0015412100000000 ] - [ 0.0007705600000000, 0.0001584400000000, 0.0058422900000000 ] - [ 0.0001246900000000, -0.0002945100000000, 0.0005819800000000 ] - [ 0.0008972800000000, 0.0007449700000000, -0.0006184200000000 ] - [ 0.0009519300000000, -0.0001201600000000, -0.0010701200000000 ] - [ 0.0000507100000000, 0.0005824900000000, -0.0006268600000000 ] - [ 0.0009837000000000, 0.0000892800000000, -0.0012950800000000 ] - [ 0.0005797300000000, -0.0000344400000000, -0.0016859200000000 ] - [ -0.0000268000000000, 0.0001137800000000, 0.0001783500000000 ] - [ 0.0011143700000000, 0.0008572400000000, 0.0047045800000000 ] - [ -0.0000634000000000, 0.0003836200000000, -0.0002066800000000 ] - [ 0.0027467600000000, -0.0023795200000000, -0.0041112700000000 ] - [ -0.0007289100000000, -0.0014755400000000, 0.0012250400000000 ] - [ 0.0002109500000000, 0.0013459900000000, 0.0007596000000000 ] - [ 0.0015407900000000, 0.0022427000000000, -0.0020196100000000 ] - [ 0.0001885300000000, -0.0004790300000000, -0.0008271100000000 ] - [ -0.0016622000000000, -0.0012325500000000, 0.0088249200000000 ] - [ -0.0008697200000000, 0.0000477200000000, 0.0015416100000000 ] - [ -0.0039924700000000, 0.0012984800000000, -0.0027347900000000 ] - [ -0.0006394400000000, -0.0001935300000000, 0.0009010700000000 ] - [ -0.0006897900000000, -0.0008472600000000, -0.0019250600000000 ] - [ -0.0005742900000000, 0.0003271100000000, -0.0013600900000000 ] - [ 0.0006956200000000, -0.0001694100000000, -0.0005622000000000 ] - [ -0.0004580600000000, 0.0000837200000000, -0.0010134400000000 ] - [ -0.0222627200000000, -0.0395043700000000, 0.0494357500000000 ] - [ -0.0002339800000000, -0.0004503200000000, 0.0009499900000000 ] - [ -0.0006196900000000, -0.0001621200000000, -0.0043028800000000 ] - [ -0.0007100200000000, 0.0001993000000000, 0.0007842100000000 ] - [ 0.0007905000000000, -0.0002638800000000, -0.0010035300000000 ] - [ -0.0005978900000000, 0.0001714800000000, -0.0008962600000000 ] - [ -0.0010005300000000, -0.0001027800000000, -0.0011151600000000 ] - [ -0.0005969300000000, 0.0000369300000000, -0.0010787600000000 ] - [ 0.0014351400000000, -0.0013622600000000, 0.0019230800000000 ] - [ 0.0022090800000000, 0.0026018700000000, 0.0024835200000000 ] - [ 0.0001748200000000, 0.0004685000000000, 0.0005066100000000 ] - [ -0.0008227100000000, -0.0017109500000000, -0.0003307600000000 ] - [ 0.0005877100000000, -0.0001517800000000, -0.0018323100000000 ] - [ 0.0002757600000000, 0.0017887500000000, -0.0031448500000000 ] - [ 0.0009943200000000, 0.0004771800000000, -0.0004816500000000 ] - [ 0.0027314300000000, -0.0006982100000000, 0.0016395300000000 ] - [ -0.0014886600000000, 0.0009719300000000, -0.0080566400000000 ] - [ 0.0004560400000000, -0.0001097800000000, -0.0002456100000000 ] - [ 0.0010758000000000, 0.0001221100000000, 0.0025086300000000 ] - [ 0.0007494300000000, -0.0000259800000000, 0.0003585700000000 ] - [ 0.0287311700000000, 0.0471016900000000, -0.0663163200000000 ] - [ -0.0003308700000000, 0.0006662200000000, -0.0009315100000000 ] - [ -0.0004415900000000, 0.0005702400000000, 0.0015997400000000 ] - [ -0.0003434100000000, 0.0005493000000000, -0.0005598600000000 ] - [ 0.0005567800000000, -0.0019417800000000, -0.0087312300000000 ] - [ -0.0010239100000000, 0.0006342000000000, -0.0016380700000000 ] - [ -0.0004729700000000, -0.0002594500000000, 0.0015619300000000 ] - [ -0.0003591800000000, -0.0008215900000000, -0.0004226500000000 ] - [ -0.0004483200000000, 0.0002594100000000, -0.0012607600000000 ] - [ -0.0002608700000000, -0.0006682600000000, -0.0023008100000000 ] - [ -0.0003342500000000, -0.0000063600000000, -0.0001693500000000 ] - [ -0.0002251200000000, 0.0001976400000000, 0.0008180500000000 ] - [ -0.0005217600000000, 0.0000009800000000, 0.0001737300000000 ] - [ 0.0000714700000000, -0.0012694300000000, -0.0018861400000000 ] - [ -0.0009544400000000, -0.0007159200000000, 0.0015565600000000 ] - [ -0.0009095300000000, 0.0002857000000000, 0.0025226100000000 ] - [ -0.0005878100000000, 0.0005126600000000, 0.0002026800000000 ] - [ -0.0004829900000000, 0.0004922200000000, 0.0006446700000000 ] - [ -0.0003718800000000, 0.0007380000000000, 0.0012375400000000 ] - [ -0.0004667300000000, 0.0004560800000000, 0.0008548800000000 ] - [ -0.0009688400000000, -0.0001776400000000, 0.0004131500000000 ] - [ -0.0003296500000000, -0.0008110500000000, 0.0005296000000000 ] - [ -0.0004127000000000, -0.0004827700000000, 0.0010557800000000 ] - [ -0.0004211700000000, -0.0005755400000000, 0.0009147700000000 ] - [ -0.0015952900000000, -0.0000564900000000, -0.0017654200000000 ] - [ 0.0007811100000000, -0.0000051700000000, -0.0001897100000000 ] - [ 0.0017111300000000, 0.0000077300000000, 0.0007638200000000 ] - [ 0.0008176400000000, -0.0000084700000000, 0.0001655300000000 ] - [ -0.0012766300000000, 0.0003011700000000, 0.0000711000000000 ] - [ -0.0012977900000000, -0.0005181400000000, 0.0000742500000000 ] - [ -0.0006198600000000, -0.0000167400000000, -0.0000958900000000 ] - [ 0.0001177600000000, 0.0002776400000000, -0.0001539400000000 ] - [ -0.0002762000000000, 0.0041338000000000, -0.0002355100000000 ] - [ 0.0002992000000000, -0.0004726900000000, -0.0007359800000000 ] - [ 0.0010685400000000, -0.0002530600000000, -0.0007380700000000 ] - [ 0.0008951400000000, 0.0012750100000000, -0.0002412600000000 ] - [ 0.0004599200000000, 0.0002416000000000, -0.0006858500000000 ] - [ -0.0021807300000000, -0.0030977800000000, 0.0009700700000000 ] - [ 0.0005743400000000, -0.0007370600000000, -0.0006866700000000 ] - [ 0.0029475900000000, 0.0014226700000000, 0.0009734200000000 ] - [ 0.0016668300000000, 0.0023298500000000, 0.0042114600000000 ] - [ 0.0004453400000000, -0.0002174000000000, -0.0005343800000000 ] - [ -0.0073968900000000, -0.0114192100000000, 0.0132056000000000 ] - [ 0.0004096000000000, 0.0000969400000000, -0.0006206300000000 ] - [ 0.0000107200000000, 0.0001472700000000, 0.0007722800000000 ] - [ 0.0004308100000000, -0.0000707600000000, 0.0006048300000000 ] - [ 0.0005119300000000, -0.0000492300000000, 0.0006126500000000 ] - [ 0.0004230900000000, 0.0000178800000000, 0.0006508000000000 ] - [ 0.0002373800000000, 0.0008315500000000, 0.0008515700000000 ] - [ 0.0006206800000000, -0.0003020600000000, 0.0008500600000000 ] - [ -0.0001177600000000, 0.0002135200000000, 0.0004233400000000 ] - [ -0.0001012300000000, 0.0008255800000000, 0.0004295600000000 ] - [ 0.0002866100000000, -0.0006504000000000, 0.0009584500000000 ] - [ 0.0029364200000000, -0.0019441200000000, 0.0037215900000000 ] - [ 0.0002350800000000, -0.0008034200000000, 0.0007311000000000 ] - [ -0.0004635500000000, -0.0001825900000000, 0.0002642000000000 ] - [ -0.0005378600000000, 0.0000348800000000, 0.0000302100000000 ] - [ -0.0003906500000000, -0.0016969100000000, 0.0015597800000000 ] - [ -0.0009314600000000, -0.0006508000000000, -0.0004142000000000 ] - [ -0.0031804900000000, 0.0022753100000000, 0.0002362300000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000974100000000, 0.0001345600000000, 0.0002807400000000 ] - [ -0.0004420400000000, 0.0000747000000000, 0.0014476500000000 ] - [ 0.0000122200000000, 0.0000237900000000, -0.0002269600000000 ] - [ 0.0010448700000000, -0.0004485500000000, -0.0016020600000000 ] - [ -0.0004914700000000, 0.0001919700000000, 0.0010301300000000 ] - [ -0.0000362700000000, -0.0002842000000000, 0.0005415000000000 ] - [ 0.0002019800000000, 0.0002578100000000, -0.0009069400000000 ] - [ 0.0003236600000000, 0.0001750300000000, -0.0005110100000000 ] - [ 0.0012180500000000, -0.0007831100000000, 0.0008259400000000 ] - [ 0.0004660100000000, -0.0001020200000000, -0.0034843400000000 ] - [ 0.0010910500000000, 0.0002993300000000, 0.0017729900000000 ] - [ 0.0003142500000000, -0.0007537000000000, 0.0029820800000000 ] - [ 0.0002575500000000, 0.0001174100000000, -0.0012892200000000 ] - [ 0.0011674700000000, -0.0005831600000000, -0.0017334400000000 ] - [ 0.0002295700000000, -0.0000901500000000, -0.0010603900000000 ] - [ 0.0006349000000000, 0.0000350400000000, -0.0006691300000000 ] - [ 0.0000274500000000, -0.0001206200000000, -0.0001805900000000 ] - [ -0.0013423200000000, -0.0007826000000000, -0.0048864400000000 ] - [ 0.0000640000000000, -0.0003859500000000, 0.0002093600000000 ] - [ -0.0027302100000000, 0.0023735500000000, 0.0041040300000000 ] - [ 0.0007226900000000, 0.0014665000000000, -0.0012668300000000 ] - [ -0.0002107500000000, -0.0013541000000000, -0.0007652100000000 ] - [ -0.0015348300000000, -0.0022323000000000, 0.0020281200000000 ] - [ -0.0001889400000000, 0.0004756900000000, 0.0008290900000000 ] - [ 0.0006544800000000, 0.0010778900000000, -0.0067119100000000 ] - [ -0.0003428400000000, -0.0000501600000000, 0.0008119400000000 ] - [ 0.0027647300000000, -0.0012851300000000, 0.0050819500000000 ] - [ -0.0005740100000000, 0.0001917900000000, 0.0014571300000000 ] - [ -0.0005184400000000, 0.0008520400000000, -0.0004327000000000 ] - [ -0.0006380600000000, -0.0003302900000000, -0.0009964500000000 ] - [ -0.0019316500000000, 0.0001744600000000, -0.0017832500000000 ] - [ -0.0007557600000000, -0.0000866700000000, -0.0013440900000000 ] - [ 0.0204907500000000, 0.0384260500000000, -0.0475022200000000 ] - [ -0.0009220600000000, 0.0004464600000000, 0.0010380800000000 ] - [ -0.0005303000000000, 0.0001640100000000, 0.0062979000000000 ] - [ -0.0004432500000000, -0.0002039600000000, 0.0011968100000000 ] - [ -0.0019554800000000, 0.0002695000000000, -0.0009845900000000 ] - [ -0.0005604200000000, -0.0001732000000000, -0.0010838400000000 ] - [ -0.0001633400000000, 0.0001058400000000, -0.0008645100000000 ] - [ -0.0005632700000000, -0.0000378200000000, -0.0009065900000000 ] - [ -0.0002767200000000, 0.0013657900000000, 0.0000519900000000 ] - [ -0.0010610300000000, -0.0026163400000000, -0.0005121900000000 ] - [ 0.0009848700000000, -0.0004674000000000, 0.0014791700000000 ] - [ 0.0019803700000000, 0.0016999600000000, 0.0023117000000000 ] - [ 0.0005641100000000, 0.0001512700000000, -0.0001532200000000 ] - [ 0.0008770600000000, -0.0017950900000000, 0.0011696000000000 ] - [ 0.0001521900000000, -0.0004814800000000, -0.0014939200000000 ] - [ -0.0015760400000000, 0.0007056500000000, -0.0036218500000000 ] - [ 0.0030787900000000, -0.0009199500000000, 0.0081348900000000 ] - [ 0.0010143000000000, 0.0001125700000000, 0.0003089800000000 ] - [ 0.0004048500000000, -0.0001235800000000, -0.0024448000000000 ] - [ 0.0007260500000000, 0.0000285400000000, -0.0002952100000000 ] - [ -0.0289403400000000, -0.0449033100000000, 0.0652618000000000 ] - [ -0.0004832400000000, 0.0004518300000000, -0.0005685600000000 ] - [ -0.0003812200000000, 0.0005295500000000, -0.0030995700000000 ] - [ -0.0004733300000000, 0.0005619100000000, -0.0009430000000000 ] - [ -0.0013738500000000, 0.0009628900000000, 0.0072329600000000 ] - [ 0.0002078400000000, -0.0017437700000000, 0.0001439700000000 ] - [ -0.0003431900000000, -0.0008555400000000, -0.0030657900000000 ] - [ -0.0004586300000000, -0.0002831300000000, -0.0010791200000000 ] - [ -0.0004453000000000, -0.0002583400000000, 0.0000120400000000 ] - [ -0.0006294900000000, 0.0006686100000000, 0.0010396100000000 ] - [ -0.0005575900000000, 0.0000062200000000, -0.0010995500000000 ] - [ -0.0006626200000000, -0.0001947100000000, -0.0020799600000000 ] - [ -0.0003643500000000, 0.0000055300000000, 0.0010867200000000 ] - [ -0.0009603700000000, 0.0012720300000000, 0.0031556100000000 ] - [ 0.0000632500000000, 0.0007136100000000, -0.0002885700000000 ] - [ 0.0000177300000000, -0.0002839000000000, -0.0012663500000000 ] - [ -0.0002285800000000, 0.0005876800000000, 0.0012975500000000 ] - [ -0.0003352800000000, 0.0006160600000000, 0.0008545600000000 ] - [ -0.0004462700000000, 0.0003680400000000, 0.0002586500000000 ] - [ -0.0003567200000000, 0.0006434300000000, 0.0006385700000000 ] - [ 0.0001538600000000, -0.0009258000000000, 0.0010868800000000 ] - [ -0.0004932000000000, -0.0002871500000000, 0.0009683600000000 ] - [ -0.0004065700000000, -0.0006244900000000, 0.0004414500000000 ] - [ -0.0004036300000000, -0.0005193100000000, 0.0005780800000000 ] - [ 0.0030843000000000, 0.0000565400000000, 0.0017100700000000 ] - [ 0.0006992000000000, 0.0000062200000000, 0.0001238700000000 ] - [ -0.0002378300000000, -0.0000101400000000, -0.0008284100000000 ] - [ 0.0006764700000000, 0.0000091900000000, -0.0002389600000000 ] - [ -0.0001976900000000, -0.0003015400000000, -0.0000048600000000 ] - [ -0.0001857100000000, 0.0005218400000000, -0.0000042800000000 ] - [ -0.0008565600000000, 0.0000178700000000, 0.0001617000000000 ] - [ -0.0016040400000000, -0.0002752900000000, 0.0002204000000000 ] - [ 0.0010944300000000, -0.0030481600000000, -0.0012655400000000 ] - [ 0.0005264400000000, 0.0015791600000000, -0.0007596300000000 ] - [ -0.0002465600000000, 0.0013470200000000, -0.0007640900000000 ] - [ -0.0000831200000000, -0.0001660900000000, -0.0012692800000000 ] - [ 0.0003549700000000, -0.0013572100000000, -0.0008146600000000 ] - [ 0.0030204200000000, 0.0020044800000000, -0.0024770200000000 ] - [ 0.0002387300000000, -0.0003670600000000, -0.0008171700000000 ] - [ -0.0021180000000000, -0.0025163500000000, -0.0024738000000000 ] - [ -0.0007884800000000, -0.0023521000000000, -0.0055009500000000 ] - [ 0.0004446200000000, 0.0002196200000000, -0.0007163700000000 ] - [ 0.0081867000000000, 0.0112624000000000, -0.0143141900000000 ] - [ 0.0004820600000000, -0.0000956000000000, -0.0006360800000000 ] - [ 0.0008836100000000, -0.0001491500000000, 0.0004969000000000 ] - [ 0.0004599700000000, 0.0000718400000000, 0.0006502900000000 ] - [ 0.0003847500000000, 0.0000479400000000, 0.0006287600000000 ] - [ 0.0004677600000000, -0.0000164900000000, 0.0006213300000000 ] - [ 0.0005886600000000, 0.0002726200000000, 0.0006510200000000 ] - [ 0.0001952600000000, 0.0014151300000000, 0.0006493700000000 ] - [ 0.0009414800000000, 0.0008913000000000, 0.0010659100000000 ] - [ 0.0009204300000000, 0.0002816900000000, 0.0010692500000000 ] - [ 0.0005364200000000, -0.0004506700000000, 0.0005394700000000 ] - [ -0.0021196200000000, 0.0008549400000000, -0.0022437100000000 ] - [ 0.0005878700000000, -0.0002968800000000, 0.0007644500000000 ] - [ 0.0012837600000000, -0.0009273000000000, 0.0012295400000000 ] - [ -0.0009553800000000, -0.0000304300000000, -0.0000935600000000 ] - [ -0.0010928600000000, 0.0017015200000000, -0.0016307800000000 ] - [ -0.0005446500000000, 0.0006527800000000, 0.0003385600000000 ] - [ 0.0016919400000000, -0.0022672900000000, -0.0003117200000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018720200000000, 0.0009346700000000, 0.0007649800000000 ] - [ 0.0003938800000000, -0.0002432800000000, -0.0001094200000000 ] - [ 0.0050609100000000, -0.0037580100000000, 0.0024346000000000 ] - [ 0.0005006200000000, -0.0008881600000000, -0.0000050600000000 ] - [ 0.0018720200000000, -0.0009346700000000, 0.0007649800000000 ] - [ 0.0003938800000000, 0.0002432800000000, -0.0001094200000000 ] - [ 0.0050609100000000, 0.0037580100000000, 0.0024346000000000 ] - [ 0.0005006200000000, 0.0008881600000000, -0.0000050600000000 ] - [ 0.0072980600000000, 0.0000000000000000, -0.0005285300000000 ] - [ 0.0010011700000000, 0.0000000000000000, 0.0013667700000000 ] - [ -0.0004081800000000, 0.0000000000000000, -0.0004710600000000 ] - [ 0.0008164000000000, 0.0000000000000000, 0.0011307300000000 ] - [ -0.0055878300000000, 0.0000000000000000, 0.0000217500000000 ] - [ 0.0002824400000000, 0.0000000000000000, -0.0010295700000000 ] - [ -0.0006753100000000, 0.0000000000000000, -0.0013997600000000 ] - [ 0.0002748300000000, 0.0000000000000000, -0.0012050800000000 ] - [ -0.0016338700000000, -0.0001221500000000, -0.0007963100000000 ] - [ -0.0004545100000000, 0.0003731500000000, -0.0002082700000000 ] - [ -0.0007083100000000, -0.0005959300000000, 0.0008127000000000 ] - [ -0.0003435700000000, 0.0003186100000000, 0.0000236100000000 ] - [ -0.0016338700000000, 0.0001221500000000, -0.0007963100000000 ] - [ -0.0004545100000000, -0.0003731500000000, -0.0002082700000000 ] - [ -0.0007083100000000, 0.0005959300000000, 0.0008127000000000 ] - [ -0.0003435700000000, -0.0003186100000000, 0.0000236100000000 ] - [ 0.0002870200000000, 0.0024371200000000, 0.0011039100000000 ] - [ 0.0002870200000000, -0.0024371200000000, 0.0011039100000000 ] - [ 0.0003256900000000, 0.0004484700000000, 0.0012493900000000 ] - [ 0.0003256900000000, -0.0004484700000000, 0.0012493900000000 ] - [ -0.0012947100000000, -0.0001511300000000, -0.0010115900000000 ] - [ -0.0012947100000000, 0.0001511300000000, -0.0010115900000000 ] - [ -0.0021478400000000, -0.0002631800000000, -0.0013426000000000 ] - [ -0.0021478400000000, 0.0002631800000000, -0.0013426000000000 ] - [ -0.0019025400000000, 0.0021822000000000, 0.0017347000000000 ] - [ -0.0019025400000000, -0.0021822000000000, 0.0017347000000000 ] - [ -0.0009398300000000, 0.0005055500000000, 0.0007816500000000 ] - [ -0.0009398300000000, -0.0005055500000000, 0.0007816500000000 ] - [ -0.0001224700000000, -0.0019518100000000, -0.0000626100000000 ] - [ -0.0001224700000000, 0.0019518100000000, -0.0000626100000000 ] - [ -0.0004737400000000, 0.0000416600000000, -0.0027113800000000 ] - [ -0.0004737400000000, -0.0000416600000000, -0.0027113800000000 ] - [ 0.0291658500000000, 0.0000000000000000, 0.0061248600000000 ] - [ 0.0011458700000000, 0.0000000000000000, 0.0013327600000000 ] - [ 0.0044457200000000, 0.0000000000000000, 0.0007728400000000 ] - [ 0.0010464000000000, 0.0000000000000000, 0.0009898300000000 ] - [ -0.0009490000000000, 0.0000000000000000, -0.0005872000000000 ] - [ 0.0002025200000000, 0.0000000000000000, -0.0009258800000000 ] - [ -0.0028110100000000, 0.0000000000000000, -0.0022472300000000 ] - [ 0.0000979300000000, 0.0000000000000000, -0.0008312400000000 ] - [ 0.0020771700000000, -0.0005163800000000, 0.0000782700000000 ] - [ 0.0020771700000000, 0.0005163800000000, 0.0000782700000000 ] - [ 0.0012418900000000, -0.0002544800000000, -0.0001324100000000 ] - [ 0.0012418900000000, 0.0002544800000000, -0.0001324100000000 ] - [ -0.0003303400000000, -0.0004794200000000, -0.0007518700000000 ] - [ 0.0014077900000000, 0.0040368200000000, -0.0005694200000000 ] - [ -0.0004574400000000, 0.0002542900000000, -0.0006354600000000 ] - [ -0.0001851500000000, 0.0011016900000000, -0.0005254500000000 ] - [ 0.0014077900000000, -0.0040368200000000, -0.0005694200000000 ] - [ -0.0003303400000000, 0.0004794200000000, -0.0007518700000000 ] - [ -0.0001851500000000, -0.0011016900000000, -0.0005254500000000 ] - [ -0.0004574400000000, -0.0002542900000000, -0.0006354600000000 ] - [ -0.0432241900000000, 0.0000000000000000, -0.0098597800000000 ] - [ -0.0008706900000000, 0.0000000000000000, -0.0009010600000000 ] - [ -0.0017807800000000, 0.0000000000000000, -0.0004785500000000 ] - [ -0.0007058200000000, 0.0000000000000000, -0.0006511400000000 ] - [ 0.0012218200000000, 0.0000000000000000, 0.0014142600000000 ] - [ -0.0001227400000000, 0.0000000000000000, 0.0005183100000000 ] - [ 0.0002763300000000, 0.0000000000000000, 0.0002724900000000 ] - [ -0.0001742900000000, 0.0000000000000000, 0.0005576100000000 ] - [ -0.0002422000000000, 0.0013256800000000, 0.0008257100000000 ] - [ 0.0009329600000000, -0.0016304600000000, 0.0002290800000000 ] - [ -0.0002380700000000, 0.0008685800000000, 0.0012571800000000 ] - [ -0.0003264000000000, 0.0006810200000000, 0.0012155300000000 ] - [ 0.0009329600000000, 0.0016304600000000, 0.0002290800000000 ] - [ -0.0002422000000000, -0.0013256800000000, 0.0008257100000000 ] - [ -0.0003264000000000, -0.0006810200000000, 0.0012155300000000 ] - [ -0.0002380700000000, -0.0008685800000000, 0.0012571800000000 ] - [ -0.0005036100000000, 0.0012101300000000, -0.0012291200000000 ] - [ -0.0005036100000000, -0.0012101300000000, -0.0012291200000000 ] - [ 0.0000957900000000, 0.0002272400000000, -0.0000052700000000 ] - [ 0.0000957900000000, -0.0002272400000000, -0.0000052700000000 ] - [ 0.0001434700000000, 0.0000000000000000, -0.0145612900000000 ] - [ -0.0010298400000000, 0.0000000000000000, 0.0000711400000000 ] - [ -0.0021980300000000, 0.0000000000000000, 0.0030259900000000 ] - [ -0.0009828300000000, 0.0000000000000000, 0.0002610900000000 ] - [ -0.0033869400000000, -0.0031274500000000, 0.0070676200000000 ] - [ -0.0000190500000000, 0.0008599600000000, -0.0007120900000000 ] - [ -0.0030593500000000, -0.0006063700000000, -0.0019661900000000 ] - [ -0.0000084500000000, 0.0006136000000000, -0.0007486900000000 ] - [ -0.0033869400000000, 0.0031274500000000, 0.0070676200000000 ] - [ -0.0000190500000000, -0.0008599600000000, -0.0007120900000000 ] - [ -0.0030593500000000, 0.0006063700000000, -0.0019661900000000 ] - [ -0.0000084500000000, -0.0006136000000000, -0.0007486900000000 ] - [ 0.0007033000000000, -0.0002915700000000, -0.0004593700000000 ] - [ 0.0007033000000000, 0.0002915700000000, -0.0004593700000000 ] - [ 0.0007001700000000, -0.0005840600000000, -0.0012872000000000 ] - [ 0.0007001700000000, 0.0005840600000000, -0.0012872000000000 ] - [ 0.0002708300000000, 0.0003956100000000, -0.0000070700000000 ] - [ 0.0002708300000000, -0.0003956100000000, -0.0000070700000000 ] - [ 0.0020828600000000, 0.0019797900000000, 0.0025801800000000 ] - [ 0.0020828600000000, -0.0019797900000000, 0.0025801800000000 ] - [ 0.0016612800000000, 0.0007220900000000, 0.0003108000000000 ] - [ 0.0007437100000000, 0.0004935100000000, 0.0007333800000000 ] - [ 0.0020042900000000, -0.0000972200000000, 0.0008131800000000 ] - [ 0.0007860200000000, 0.0004211000000000, 0.0007269600000000 ] - [ 0.0016612800000000, -0.0007220900000000, 0.0003108000000000 ] - [ 0.0007437100000000, -0.0004935100000000, 0.0007333800000000 ] - [ 0.0020042900000000, 0.0000972200000000, 0.0008131800000000 ] - [ 0.0007860200000000, -0.0004211000000000, 0.0007269600000000 ] - [ 0.0005175800000000, 0.0000000000000000, 0.0003006700000000 ] - [ -0.0005388100000000, 0.0000000000000000, 0.0001158800000000 ] - [ 0.0058530400000000, 0.0000000000000000, -0.0015432300000000 ] - [ -0.0004696500000000, 0.0000000000000000, 0.0000104100000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018546500000000, -0.0009529900000000, -0.0007907700000000 ] - [ -0.0003940300000000, 0.0002453900000000, 0.0001089900000000 ] - [ -0.0050430900000000, 0.0036364100000000, -0.0023204600000000 ] - [ -0.0005014900000000, 0.0008876500000000, 0.0000060500000000 ] - [ -0.0018546500000000, 0.0009529900000000, -0.0007907700000000 ] - [ -0.0003940300000000, -0.0002453900000000, 0.0001089900000000 ] - [ -0.0050430900000000, -0.0036364100000000, -0.0023204600000000 ] - [ -0.0005014900000000, -0.0008876500000000, 0.0000060500000000 ] - [ -0.0065526700000000, 0.0000000000000000, 0.0032231600000000 ] - [ 0.0002119100000000, 0.0000000000000000, 0.0009885700000000 ] - [ 0.0015965800000000, 0.0000000000000000, 0.0028039500000000 ] - [ 0.0003972900000000, 0.0000000000000000, 0.0012239500000000 ] - [ 0.0067871200000000, 0.0000000000000000, -0.0023435600000000 ] - [ 0.0009332000000000, 0.0000000000000000, -0.0013243800000000 ] - [ 0.0018929000000000, 0.0000000000000000, -0.0009628800000000 ] - [ 0.0009416500000000, 0.0000000000000000, -0.0011517700000000 ] - [ 0.0016341900000000, 0.0001255600000000, 0.0008079200000000 ] - [ 0.0004536100000000, -0.0003746900000000, 0.0002114100000000 ] - [ 0.0007087600000000, 0.0006038200000000, -0.0008259700000000 ] - [ 0.0003429900000000, -0.0003193800000000, -0.0000265000000000 ] - [ 0.0016341900000000, -0.0001255600000000, 0.0008079200000000 ] - [ 0.0004536100000000, 0.0003746900000000, 0.0002114100000000 ] - [ 0.0007087600000000, -0.0006038200000000, -0.0008259700000000 ] - [ 0.0003429900000000, 0.0003193800000000, -0.0000265000000000 ] - [ -0.0015177600000000, -0.0024185200000000, 0.0012663600000000 ] - [ -0.0015177600000000, 0.0024185200000000, 0.0012663600000000 ] - [ -0.0015426300000000, -0.0004538300000000, 0.0010980500000000 ] - [ -0.0015426300000000, 0.0004538300000000, 0.0010980500000000 ] - [ 0.0000811200000000, 0.0001507000000000, -0.0013438900000000 ] - [ 0.0000811200000000, -0.0001507000000000, -0.0013438900000000 ] - [ 0.0009333600000000, 0.0002585500000000, -0.0010143700000000 ] - [ 0.0009333600000000, -0.0002585500000000, -0.0010143700000000 ] - [ 0.0007566200000000, -0.0021969800000000, 0.0002425700000000 ] - [ 0.0007566200000000, 0.0021969800000000, 0.0002425700000000 ] - [ -0.0002173200000000, -0.0004999100000000, 0.0011985900000000 ] - [ -0.0002173200000000, 0.0004999100000000, 0.0011985900000000 ] - [ -0.0010223200000000, 0.0019455000000000, -0.0019084100000000 ] - [ -0.0010223200000000, -0.0019455000000000, -0.0019084100000000 ] - [ -0.0006813500000000, -0.0000421900000000, 0.0007306400000000 ] - [ -0.0006813500000000, 0.0000421900000000, 0.0007306400000000 ] - [ -0.0278915900000000, 0.0000000000000000, -0.0033865800000000 ] - [ 0.0000126100000000, 0.0000000000000000, 0.0006488000000000 ] - [ -0.0033003200000000, 0.0000000000000000, 0.0011745200000000 ] - [ 0.0001124600000000, 0.0000000000000000, 0.0009886700000000 ] - [ 0.0021009700000000, 0.0000000000000000, -0.0014005600000000 ] - [ 0.0009524200000000, 0.0000000000000000, -0.0010564800000000 ] - [ 0.0039809400000000, 0.0000000000000000, 0.0002683800000000 ] - [ 0.0010545400000000, 0.0000000000000000, -0.0011488900000000 ] - [ -0.0006115500000000, 0.0005203500000000, -0.0000141000000000 ] - [ -0.0006115500000000, -0.0005203500000000, -0.0000141000000000 ] - [ 0.0002313800000000, 0.0002553900000000, 0.0002020100000000 ] - [ 0.0002313800000000, -0.0002553900000000, 0.0002020100000000 ] - [ -0.0004887300000000, 0.0015886200000000, -0.0007482000000000 ] - [ -0.0022327600000000, -0.0029588900000000, -0.0009378200000000 ] - [ -0.0003630700000000, 0.0008502800000000, -0.0008592300000000 ] - [ -0.0006297100000000, 0.0000106300000000, -0.0009624800000000 ] - [ -0.0022327600000000, 0.0029588900000000, -0.0009378200000000 ] - [ -0.0004887300000000, -0.0015886200000000, -0.0007482000000000 ] - [ -0.0006297100000000, -0.0000106300000000, -0.0009624800000000 ] - [ -0.0003630700000000, -0.0008502800000000, -0.0008592300000000 ] - [ 0.0426754600000000, 0.0000000000000000, 0.0072321400000000 ] - [ -0.0000229600000000, 0.0000000000000000, -0.0003686700000000 ] - [ 0.0008872900000000, 0.0000000000000000, -0.0007686900000000 ] - [ -0.0001871900000000, 0.0000000000000000, -0.0006276400000000 ] - [ -0.0021201900000000, 0.0000000000000000, -0.0001416600000000 ] - [ -0.0007710300000000, 0.0000000000000000, 0.0007547700000000 ] - [ -0.0011693900000000, 0.0000000000000000, 0.0010003800000000 ] - [ -0.0007207000000000, 0.0000000000000000, 0.0007225800000000 ] - [ -0.0005820800000000, -0.0002177900000000, 0.0006686900000000 ] - [ -0.0017536800000000, 0.0027203000000000, 0.0012594600000000 ] - [ -0.0005841100000000, 0.0002365700000000, 0.0002388600000000 ] - [ -0.0005005700000000, 0.0004235400000000, 0.0002851600000000 ] - [ -0.0017536800000000, -0.0027203000000000, 0.0012594600000000 ] - [ -0.0005820800000000, 0.0002177900000000, 0.0006686900000000 ] - [ -0.0005005700000000, -0.0004235400000000, 0.0002851600000000 ] - [ -0.0005841100000000, -0.0002365700000000, 0.0002388600000000 ] - [ 0.0019659100000000, -0.0012147300000000, 0.0011568300000000 ] - [ 0.0019659100000000, 0.0012147300000000, 0.0011568300000000 ] - [ 0.0013738600000000, -0.0002308100000000, -0.0000545000000000 ] - [ 0.0013738600000000, 0.0002308100000000, -0.0000545000000000 ] - [ -0.0016606800000000, 0.0000000000000000, 0.0145644200000000 ] - [ -0.0004422600000000, 0.0000000000000000, -0.0000073700000000 ] - [ 0.0007332200000000, 0.0000000000000000, -0.0029539800000000 ] - [ -0.0004942200000000, 0.0000000000000000, -0.0001927100000000 ] - [ 0.0042619400000000, 0.0042024100000000, -0.0085126300000000 ] - [ 0.0008385700000000, 0.0002476100000000, -0.0007847000000000 ] - [ 0.0038944300000000, 0.0017258700000000, 0.0004893100000000 ] - [ 0.0008302300000000, 0.0004908000000000, -0.0007471200000000 ] - [ 0.0042619400000000, -0.0042024100000000, -0.0085126300000000 ] - [ 0.0008385700000000, -0.0002476100000000, -0.0007847000000000 ] - [ 0.0038944300000000, -0.0017258700000000, 0.0004893100000000 ] - [ 0.0008302300000000, -0.0004908000000000, -0.0007471200000000 ] - [ 0.0001945900000000, 0.0002901700000000, -0.0008179700000000 ] - [ 0.0001945900000000, -0.0002901700000000, -0.0008179700000000 ] - [ 0.0001917300000000, 0.0005894200000000, 0.0000157700000000 ] - [ 0.0001917300000000, -0.0005894200000000, 0.0000157700000000 ] - [ 0.0006166900000000, -0.0003990100000000, 0.0012798000000000 ] - [ 0.0006166900000000, 0.0003990100000000, 0.0012798000000000 ] - [ -0.0011886700000000, -0.0019816000000000, -0.0013052400000000 ] - [ -0.0011886700000000, 0.0019816000000000, -0.0013052400000000 ] - [ -0.0008416400000000, 0.0003866600000000, 0.0011832400000000 ] - [ 0.0000777100000000, 0.0006083600000000, 0.0007610600000000 ] - [ -0.0011909500000000, 0.0012091600000000, 0.0006852100000000 ] - [ 0.0000326900000000, 0.0006851600000000, 0.0007709500000000 ] - [ -0.0008416400000000, -0.0003866600000000, 0.0011832400000000 ] - [ 0.0000777100000000, -0.0006083600000000, 0.0007610600000000 ] - [ -0.0011909500000000, -0.0012091600000000, 0.0006852100000000 ] - [ 0.0000326900000000, -0.0006851600000000, 0.0007709500000000 ] - [ -0.0019789300000000, 0.0000000000000000, -0.0003712700000000 ] - [ -0.0009365400000000, 0.0000000000000000, -0.0001847600000000 ] - [ -0.0073760400000000, 0.0000000000000000, 0.0014888500000000 ] - [ -0.0010022500000000, 0.0000000000000000, -0.0000764500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010158500000000, 0.0005891600000000, -0.0013565800000000 ] - [ 0.0002299500000000, -0.0011111200000000, 0.0000485500000000 ] - [ -0.0030179700000000, 0.0090890400000000, -0.0029286500000000 ] - [ 0.0004332200000000, -0.0024845600000000, -0.0005186900000000 ] - [ -0.0010047300000000, 0.0006195100000000, 0.0013266500000000 ] - [ -0.0002293800000000, -0.0011151800000000, -0.0000480100000000 ] - [ 0.0032550400000000, 0.0093732400000000, 0.0032383400000000 ] - [ -0.0004322300000000, -0.0024745600000000, 0.0005180000000000 ] - [ 0.0006197000000000, 0.0048809900000000, 0.0011791700000000 ] - [ 0.0006070500000000, -0.0010795300000000, 0.0011794500000000 ] - [ 0.0005970000000000, 0.0034793800000000, 0.0011685200000000 ] - [ 0.0006064900000000, -0.0008302800000000, 0.0011787300000000 ] - [ 0.0006212300000000, 0.0025814200000000, -0.0011703200000000 ] - [ 0.0006043500000000, -0.0013154500000000, -0.0011784500000000 ] - [ 0.0005997900000000, 0.0014958900000000, -0.0011844800000000 ] - [ 0.0006042000000000, -0.0011897300000000, -0.0011796400000000 ] - [ -0.0006255200000000, 0.0008460500000000, -0.0003761400000000 ] - [ 0.0002372500000000, -0.0007994400000000, 0.0002451000000000 ] - [ -0.0001746200000000, 0.0006083700000000, 0.0000391100000000 ] - [ 0.0001137100000000, -0.0005949800000000, -0.0000110700000000 ] - [ 0.0006225600000000, 0.0008515700000000, 0.0003796300000000 ] - [ -0.0002389400000000, -0.0008013900000000, -0.0002448800000000 ] - [ 0.0001729400000000, 0.0006126400000000, -0.0000388500000000 ] - [ -0.0001147100000000, -0.0005963900000000, 0.0000107100000000 ] - [ 0.0014171500000000, -0.0034878200000000, 0.0021812100000000 ] - [ -0.0026144100000000, -0.0034888800000000, 0.0001998900000000 ] - [ -0.0000696500000000, -0.0005589200000000, 0.0008200500000000 ] - [ -0.0011366500000000, -0.0005591900000000, 0.0015314100000000 ] - [ -0.0011415200000000, -0.0000554400000000, -0.0011200900000000 ] - [ -0.0000714000000000, -0.0000598800000000, -0.0012390500000000 ] - [ -0.0018900400000000, -0.0004238000000000, -0.0013690600000000 ] - [ 0.0006687100000000, -0.0004227400000000, -0.0009880500000000 ] - [ 0.0000146800000000, -0.0011041100000000, 0.0003397600000000 ] - [ -0.0011651400000000, -0.0011059500000000, 0.0016402200000000 ] - [ -0.0003901400000000, -0.0002668000000000, 0.0014498800000000 ] - [ -0.0007626800000000, -0.0002731400000000, 0.0005292800000000 ] - [ -0.0028294600000000, -0.0016300000000000, 0.0005187700000000 ] - [ 0.0016558500000000, -0.0016273900000000, -0.0024796700000000 ] - [ -0.0007789600000000, 0.0000221900000000, -0.0036822600000000 ] - [ -0.0003754300000000, 0.0000208200000000, 0.0016819400000000 ] - [ 0.0005783400000000, 0.0277091200000000, 0.0013826700000000 ] - [ 0.0005820400000000, -0.0015530300000000, 0.0009965600000000 ] - [ 0.0005900900000000, 0.0040625900000000, 0.0009729900000000 ] - [ 0.0005810800000000, -0.0011257700000000, 0.0009905000000000 ] - [ 0.0005749900000000, 0.0008716400000000, -0.0009929300000000 ] - [ 0.0005771800000000, -0.0007756700000000, -0.0009936000000000 ] - [ 0.0005711100000000, 0.0013569000000000, -0.0009918300000000 ] - [ 0.0005789500000000, -0.0010123700000000, -0.0009930200000000 ] - [ 0.0005078000000000, 0.0002867800000000, -0.0002013300000000 ] - [ 0.0009709700000000, 0.0002879300000000, 0.0002692200000000 ] - [ 0.0007312000000000, 0.0000487700000000, -0.0001825000000000 ] - [ 0.0007469800000000, 0.0000515400000000, 0.0002511700000000 ] - [ -0.0007504000000000, 0.0014148000000000, -0.0004862400000000 ] - [ 0.0015059800000000, 0.0010949100000000, -0.0014170100000000 ] - [ -0.0004954400000000, 0.0009529100000000, -0.0007527100000000 ] - [ -0.0000497400000000, 0.0001816600000000, -0.0005472500000000 ] - [ -0.0023352300000000, -0.0000201000000000, -0.0000785700000000 ] - [ -0.0000774900000000, 0.0003174900000000, -0.0010068200000000 ] - [ -0.0007717600000000, -0.0009284600000000, -0.0009427600000000 ] - [ -0.0003295500000000, -0.0001480900000000, -0.0007402000000000 ] - [ -0.0006882900000000, -0.0462122100000000, -0.0013693900000000 ] - [ -0.0004451600000000, 0.0011261400000000, -0.0006280800000000 ] - [ -0.0004452000000000, -0.0014930300000000, -0.0006241800000000 ] - [ -0.0004451000000000, 0.0006542500000000, -0.0006342400000000 ] - [ -0.0004447400000000, -0.0007459800000000, 0.0006267600000000 ] - [ -0.0004439800000000, 0.0005754600000000, 0.0006392400000000 ] - [ -0.0004432800000000, -0.0004857700000000, 0.0006300100000000 ] - [ -0.0004436500000000, 0.0004456900000000, 0.0006263800000000 ] - [ 0.0003964900000000, 0.0018601200000000, 0.0007481600000000 ] - [ -0.0025686100000000, 0.0009929400000000, 0.0020108700000000 ] - [ -0.0000524400000000, 0.0013674300000000, 0.0014636200000000 ] - [ -0.0008934400000000, 0.0000202200000000, 0.0004657800000000 ] - [ 0.0017571800000000, -0.0001172500000000, -0.0005297400000000 ] - [ -0.0012175500000000, 0.0007552300000000, 0.0007435800000000 ] - [ 0.0000656700000000, -0.0010877100000000, 0.0010382200000000 ] - [ -0.0007692200000000, 0.0002603800000000, 0.0000358100000000 ] - [ 0.0020249700000000, 0.0031907800000000, -0.0012328700000000 ] - [ -0.0005355300000000, 0.0031641300000000, 0.0011455500000000 ] - [ 0.0005017700000000, 0.0001504700000000, 0.0005806300000000 ] - [ 0.0009735400000000, 0.0001585900000000, -0.0006381300000000 ] - [ -0.0007789900000000, -0.0059968700000000, 0.0000926500000000 ] - [ -0.0007353000000000, 0.0008657700000000, 0.0000317100000000 ] - [ -0.0007415100000000, -0.0048076700000000, 0.0000533100000000 ] - [ -0.0007380900000000, 0.0012115500000000, 0.0000367800000000 ] - [ -0.0024125000000000, -0.0007023400000000, -0.0120979100000000 ] - [ 0.0003143600000000, 0.0019090400000000, -0.0006534000000000 ] - [ -0.0007410000000000, -0.0018060200000000, 0.0016020000000000 ] - [ 0.0004948200000000, 0.0014795400000000, -0.0009651600000000 ] - [ 0.0032291100000000, -0.0017570300000000, 0.0105805400000000 ] - [ 0.0005044200000000, 0.0007955300000000, -0.0008460100000000 ] - [ 0.0015489400000000, -0.0028954700000000, -0.0030833300000000 ] - [ 0.0003264500000000, 0.0003747900000000, -0.0005267600000000 ] - [ -0.0001419200000000, 0.0001987800000000, -0.0009610900000000 ] - [ 0.0010316200000000, 0.0002022900000000, -0.0003013300000000 ] - [ 0.0001540300000000, 0.0001998500000000, -0.0001166000000000 ] - [ 0.0007350900000000, 0.0002009200000000, -0.0011507600000000 ] - [ 0.0008410600000000, 0.0003658400000000, -0.0004289600000000 ] - [ 0.0000466800000000, 0.0003720500000000, 0.0016800800000000 ] - [ 0.0024314600000000, 0.0034697200000000, 0.0037074200000000 ] - [ -0.0015298600000000, 0.0034452200000000, -0.0024218300000000 ] - [ 0.0004701900000000, -0.0002029900000000, 0.0006004500000000 ] - [ 0.0003232800000000, 0.0012091500000000, 0.0008198900000000 ] - [ 0.0007387700000000, -0.0003668200000000, 0.0007974600000000 ] - [ 0.0002073600000000, 0.0014154100000000, 0.0007281900000000 ] - [ 0.0003487500000000, -0.0013080100000000, 0.0008972400000000 ] - [ 0.0004988300000000, 0.0000984300000000, 0.0006767700000000 ] - [ 0.0000874200000000, -0.0014776300000000, 0.0007008900000000 ] - [ 0.0006224200000000, 0.0003184900000000, 0.0007628000000000 ] - [ -0.0007336200000000, -0.0006883200000000, -0.0000335500000000 ] - [ -0.0007366400000000, 0.0005285200000000, -0.0000328400000000 ] - [ -0.0007223400000000, -0.0004505900000000, -0.0000362800000000 ] - [ -0.0007469400000000, 0.0005318200000000, -0.0000371500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0026364800000000, -0.0045423500000000, -0.0062206800000000 ] - [ 0.0002252600000000, 0.0005016900000000, -0.0003319100000000 ] - [ 0.0011236000000000, -0.0020974900000000, 0.0071790800000000 ] - [ 0.0002563700000000, -0.0010861900000000, 0.0003706800000000 ] - [ 0.0026364800000000, 0.0045423500000000, -0.0062206800000000 ] - [ 0.0002252600000000, -0.0005016900000000, -0.0003319100000000 ] - [ 0.0011236000000000, 0.0020974900000000, 0.0071790800000000 ] - [ 0.0002563700000000, 0.0010861900000000, 0.0003706800000000 ] - [ 0.0007762900000000, 0.0000000000000000, 0.0059983200000000 ] - [ 0.0007326200000000, 0.0000000000000000, 0.0013495000000000 ] - [ -0.0032704200000000, 0.0000000000000000, -0.0035811600000000 ] - [ 0.0005861200000000, 0.0000000000000000, 0.0010235100000000 ] - [ 0.0045585800000000, 0.0000000000000000, 0.0023849200000000 ] - [ 0.0005842600000000, 0.0000000000000000, -0.0009676900000000 ] - [ -0.0007092500000000, 0.0000000000000000, -0.0031417900000000 ] - [ 0.0004400600000000, 0.0000000000000000, -0.0013563800000000 ] - [ -0.0004505000000000, -0.0004018100000000, 0.0013916000000000 ] - [ -0.0002302700000000, 0.0001266700000000, 0.0002986100000000 ] - [ -0.0000561300000000, 0.0006347700000000, -0.0014878400000000 ] - [ -0.0000877500000000, 0.0000441500000000, -0.0003174800000000 ] - [ -0.0004505000000000, 0.0004018100000000, 0.0013916000000000 ] - [ -0.0002302700000000, -0.0001266700000000, 0.0002986100000000 ] - [ -0.0000561300000000, -0.0006347700000000, -0.0014878400000000 ] - [ -0.0000877500000000, -0.0000441500000000, -0.0003174800000000 ] - [ -0.0013657900000000, 0.0033748200000000, 0.0039144600000000 ] - [ -0.0013657900000000, -0.0033748200000000, 0.0039144600000000 ] - [ 0.0000392700000000, -0.0010400300000000, -0.0003265300000000 ] - [ 0.0000392700000000, 0.0010400300000000, -0.0003265300000000 ] - [ -0.0005276200000000, 0.0004895700000000, -0.0014198600000000 ] - [ -0.0005276200000000, -0.0004895700000000, -0.0014198600000000 ] - [ -0.0014406600000000, -0.0004437700000000, -0.0008466300000000 ] - [ -0.0014406600000000, 0.0004437700000000, -0.0008466300000000 ] - [ -0.0003317800000000, -0.0010556800000000, 0.0010191400000000 ] - [ -0.0003317800000000, 0.0010556800000000, 0.0010191400000000 ] - [ -0.0013344900000000, 0.0010867300000000, 0.0006232300000000 ] - [ -0.0013344900000000, -0.0010867300000000, 0.0006232300000000 ] - [ -0.0005824100000000, 0.0000554000000000, 0.0011952400000000 ] - [ -0.0005824100000000, -0.0000554000000000, 0.0011952400000000 ] - [ -0.0002031600000000, 0.0004761500000000, -0.0042944800000000 ] - [ -0.0002031600000000, -0.0004761500000000, -0.0042944800000000 ] - [ 0.0077859300000000, 0.0000000000000000, 0.1747393500000000 ] - [ 0.0009545500000000, 0.0000000000000000, 0.0016415000000000 ] - [ 0.0008595600000000, 0.0000000000000000, -0.0083574700000000 ] - [ 0.0006820400000000, 0.0000000000000000, 0.0005223800000000 ] - [ 0.0001031000000000, 0.0000000000000000, -0.0021190400000000 ] - [ 0.0004775000000000, 0.0000000000000000, -0.0011436000000000 ] - [ 0.0019298400000000, 0.0000000000000000, 0.0008499400000000 ] - [ 0.0003713200000000, 0.0000000000000000, -0.0007822200000000 ] - [ 0.0007616000000000, 0.0001192100000000, -0.0003390900000000 ] - [ 0.0007616000000000, -0.0001192100000000, -0.0003390900000000 ] - [ 0.0010959300000000, -0.0000888000000000, 0.0004726000000000 ] - [ 0.0010959300000000, 0.0000888000000000, 0.0004726000000000 ] - [ -0.0000029200000000, 0.0007524600000000, -0.0013826600000000 ] - [ -0.0009798900000000, -0.0011507800000000, -0.0024196800000000 ] - [ -0.0005193000000000, 0.0001704300000000, -0.0002805500000000 ] - [ 0.0004365100000000, 0.0018255100000000, 0.0006983900000000 ] - [ -0.0009798900000000, 0.0011507800000000, -0.0024196800000000 ] - [ -0.0000029200000000, -0.0007524600000000, -0.0013826600000000 ] - [ 0.0004365100000000, -0.0018255100000000, 0.0006983900000000 ] - [ -0.0005193000000000, -0.0001704300000000, -0.0002805500000000 ] - [ -0.0087556000000000, 0.0000000000000000, -0.2374895400000000 ] - [ -0.0007129700000000, 0.0000000000000000, -0.0011671600000000 ] - [ -0.0003010500000000, 0.0000000000000000, 0.0054429700000000 ] - [ -0.0004572200000000, 0.0000000000000000, -0.0002622000000000 ] - [ -0.0012250100000000, 0.0000000000000000, -0.0008548500000000 ] - [ -0.0003271800000000, 0.0000000000000000, 0.0004351300000000 ] - [ -0.0000787600000000, 0.0000000000000000, 0.0017333400000000 ] - [ -0.0003654800000000, 0.0000000000000000, 0.0007696400000000 ] - [ -0.0003735000000000, 0.0006584000000000, 0.0002904100000000 ] - [ 0.0005240600000000, 0.0005672800000000, -0.0017676700000000 ] - [ -0.0003043700000000, 0.0007076400000000, 0.0016725300000000 ] - [ -0.0010044300000000, 0.0011261900000000, 0.0026444000000000 ] - [ 0.0005240600000000, -0.0005672800000000, -0.0017676700000000 ] - [ -0.0003735000000000, -0.0006584000000000, 0.0002904100000000 ] - [ -0.0010044300000000, -0.0011261900000000, 0.0026444000000000 ] - [ -0.0003043700000000, -0.0007076400000000, 0.0016725300000000 ] - [ 0.0002124700000000, 0.0010571700000000, -0.0030277700000000 ] - [ 0.0002124700000000, -0.0010571700000000, -0.0030277700000000 ] - [ 0.0003283500000000, -0.0010050100000000, 0.0021451600000000 ] - [ 0.0003283500000000, 0.0010050100000000, 0.0021451600000000 ] - [ -0.0158622700000000, 0.0000000000000000, 0.0161189800000000 ] - [ -0.0009389700000000, 0.0000000000000000, -0.0000956900000000 ] - [ 0.0005196700000000, 0.0000000000000000, 0.0052253700000000 ] - [ -0.0008336900000000, 0.0000000000000000, 0.0002360600000000 ] - [ 0.0064232000000000, -0.0106793300000000, 0.0129224100000000 ] - [ 0.0001321200000000, 0.0009942000000000, -0.0007404600000000 ] - [ -0.0007587700000000, 0.0019650900000000, 0.0041214300000000 ] - [ 0.0003318800000000, 0.0003781400000000, -0.0006562300000000 ] - [ 0.0064232000000000, 0.0106793300000000, 0.0129224100000000 ] - [ 0.0001321200000000, -0.0009942000000000, -0.0007404600000000 ] - [ -0.0007587700000000, -0.0019650900000000, 0.0041214300000000 ] - [ 0.0003318800000000, -0.0003781400000000, -0.0006562300000000 ] - [ 0.0010970700000000, -0.0005174500000000, -0.0006076300000000 ] - [ 0.0010970700000000, 0.0005174500000000, -0.0006076300000000 ] - [ 0.0002653700000000, 0.0003297000000000, -0.0006153500000000 ] - [ 0.0002653700000000, -0.0003297000000000, -0.0006153500000000 ] - [ -0.0001970600000000, -0.0010543200000000, -0.0005871900000000 ] - [ -0.0001970600000000, 0.0010543200000000, -0.0005871900000000 ] - [ 0.0023860500000000, 0.0030601200000000, 0.0043654000000000 ] - [ 0.0023860500000000, -0.0030601200000000, 0.0043654000000000 ] - [ 0.0000610400000000, 0.0001555000000000, 0.0008879000000000 ] - [ 0.0004635900000000, 0.0006333000000000, 0.0007289700000000 ] - [ 0.0003618500000000, 0.0009177200000000, 0.0007394800000000 ] - [ 0.0005998800000000, 0.0004094500000000, 0.0007607500000000 ] - [ 0.0000610400000000, -0.0001555000000000, 0.0008879000000000 ] - [ 0.0004635900000000, -0.0006333000000000, 0.0007289700000000 ] - [ 0.0003618500000000, -0.0009177200000000, 0.0007394800000000 ] - [ 0.0005998800000000, -0.0004094500000000, 0.0007607500000000 ] - [ 0.0007872400000000, 0.0000000000000000, -0.0003268100000000 ] - [ -0.0006251500000000, 0.0000000000000000, -0.0000346600000000 ] - [ -0.0050703500000000, 0.0000000000000000, 0.0016572800000000 ] - [ -0.0006375500000000, 0.0000000000000000, 0.0000077000000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0026411500000000, 0.0045535600000000, 0.0062208500000000 ] - [ -0.0002263500000000, -0.0005036400000000, 0.0003300500000000 ] - [ -0.0010024300000000, 0.0018999400000000, -0.0070706800000000 ] - [ -0.0002572100000000, 0.0010854900000000, -0.0003686800000000 ] - [ -0.0026411500000000, -0.0045535600000000, 0.0062208500000000 ] - [ -0.0002263500000000, 0.0005036400000000, 0.0003300500000000 ] - [ -0.0010024300000000, -0.0018999400000000, -0.0070706800000000 ] - [ -0.0002572100000000, -0.0010854900000000, -0.0003686800000000 ] - [ 0.0002843200000000, 0.0000000000000000, -0.0035863800000000 ] - [ 0.0004837500000000, 0.0000000000000000, 0.0010062100000000 ] - [ 0.0044964300000000, 0.0000000000000000, 0.0059367100000000 ] - [ 0.0006298900000000, 0.0000000000000000, 0.0013307500000000 ] - [ -0.0033215300000000, 0.0000000000000000, -0.0047634200000000 ] - [ 0.0006328900000000, 0.0000000000000000, -0.0013906500000000 ] - [ 0.0019176500000000, 0.0000000000000000, 0.0007874300000000 ] - [ 0.0007762700000000, 0.0000000000000000, -0.0009988200000000 ] - [ 0.0004495800000000, 0.0004028100000000, -0.0013969100000000 ] - [ 0.0002301900000000, -0.0001265900000000, -0.0003016000000000 ] - [ 0.0000572900000000, -0.0006351900000000, 0.0014910400000000 ] - [ 0.0000879700000000, -0.0000447000000000, 0.0003184000000000 ] - [ 0.0004495800000000, -0.0004028100000000, -0.0013969100000000 ] - [ 0.0002301900000000, 0.0001265900000000, -0.0003016000000000 ] - [ 0.0000572900000000, 0.0006351900000000, 0.0014910400000000 ] - [ 0.0000879700000000, 0.0000447000000000, 0.0003184000000000 ] - [ 0.0001439400000000, -0.0033649700000000, -0.0015760200000000 ] - [ 0.0001439400000000, 0.0033649700000000, -0.0015760200000000 ] - [ -0.0012537100000000, 0.0010332100000000, 0.0026835800000000 ] - [ -0.0012537100000000, -0.0010332100000000, 0.0026835800000000 ] - [ -0.0006897500000000, -0.0004913400000000, -0.0009375400000000 ] - [ -0.0006897500000000, 0.0004913400000000, -0.0009375400000000 ] - [ 0.0002237400000000, 0.0004434100000000, -0.0015072800000000 ] - [ 0.0002237400000000, -0.0004434100000000, -0.0015072800000000 ] - [ -0.0008195700000000, 0.0010649400000000, 0.0009658600000000 ] - [ -0.0008195700000000, -0.0010649400000000, 0.0009658600000000 ] - [ 0.0001898100000000, -0.0010898200000000, 0.0013552400000000 ] - [ 0.0001898100000000, 0.0010898200000000, 0.0013552400000000 ] - [ -0.0005694400000000, -0.0000486200000000, -0.0031827800000000 ] - [ -0.0005694400000000, 0.0000486200000000, -0.0031827800000000 ] - [ -0.0009526900000000, -0.0004796700000000, 0.0023218800000000 ] - [ -0.0009526900000000, 0.0004796700000000, 0.0023218800000000 ] - [ -0.0072420000000000, 0.0000000000000000, -0.1847406300000000 ] - [ 0.0001987200000000, 0.0000000000000000, 0.0003371900000000 ] - [ 0.0002965600000000, 0.0000000000000000, 0.0103058400000000 ] - [ 0.0004731700000000, 0.0000000000000000, 0.0014563500000000 ] - [ 0.0010453600000000, 0.0000000000000000, 0.0001359300000000 ] - [ 0.0006767400000000, 0.0000000000000000, -0.0008405200000000 ] - [ -0.0007868700000000, 0.0000000000000000, -0.0028322700000000 ] - [ 0.0007768700000000, 0.0000000000000000, -0.0011994600000000 ] - [ 0.0007122100000000, -0.0001208100000000, 0.0004046300000000 ] - [ 0.0007122100000000, 0.0001208100000000, 0.0004046300000000 ] - [ 0.0003734200000000, 0.0000895900000000, -0.0004087500000000 ] - [ 0.0003734200000000, -0.0000895900000000, -0.0004087500000000 ] - [ -0.0008218500000000, 0.0003453200000000, -0.0001113500000000 ] - [ 0.0001715100000000, 0.0022682700000000, 0.0009205200000000 ] - [ -0.0003039300000000, 0.0009354400000000, -0.0012158300000000 ] - [ -0.0012612200000000, -0.0007225400000000, -0.0021973500000000 ] - [ 0.0001715100000000, -0.0022682700000000, 0.0009205200000000 ] - [ -0.0008218500000000, -0.0003453200000000, -0.0001113500000000 ] - [ -0.0012612200000000, 0.0007225400000000, -0.0021973500000000 ] - [ -0.0003039300000000, -0.0009354400000000, -0.0012158300000000 ] - [ 0.0083589800000000, 0.0000000000000000, 0.2485453100000000 ] - [ -0.0001798600000000, 0.0000000000000000, -0.0001063400000000 ] - [ -0.0005916600000000, 0.0000000000000000, -0.0067146000000000 ] - [ -0.0004355700000000, 0.0000000000000000, -0.0010123100000000 ] - [ 0.0003334600000000, 0.0000000000000000, 0.0021257300000000 ] - [ -0.0005659800000000, 0.0000000000000000, 0.0008456300000000 ] - [ -0.0008126700000000, 0.0000000000000000, -0.0004612800000000 ] - [ -0.0005265300000000, 0.0000000000000000, 0.0004965000000000 ] - [ -0.0004507600000000, 0.0004414200000000, 0.0012047800000000 ] - [ -0.0013499600000000, 0.0005497200000000, 0.0032632300000000 ] - [ -0.0005150600000000, 0.0004002800000000, -0.0001757700000000 ] - [ 0.0001841300000000, -0.0000265600000000, -0.0011504000000000 ] - [ -0.0013499600000000, -0.0005497200000000, 0.0032632300000000 ] - [ -0.0004507600000000, -0.0004414200000000, 0.0012047800000000 ] - [ 0.0001841300000000, 0.0000265600000000, -0.0011504000000000 ] - [ -0.0005150600000000, -0.0004002800000000, -0.0001757700000000 ] - [ 0.0012502800000000, -0.0010677000000000, 0.0029601300000000 ] - [ 0.0012502800000000, 0.0010677000000000, 0.0029601300000000 ] - [ 0.0011449800000000, 0.0010081700000000, -0.0022126900000000 ] - [ 0.0011449800000000, -0.0010081700000000, -0.0022126900000000 ] - [ 0.0146449400000000, 0.0000000000000000, -0.0162613800000000 ] - [ -0.0005326600000000, 0.0000000000000000, 0.0001621300000000 ] - [ -0.0019640200000000, 0.0000000000000000, -0.0051364300000000 ] - [ -0.0006406500000000, 0.0000000000000000, -0.0001715600000000 ] - [ -0.0057118300000000, 0.0119723000000000, -0.0145932900000000 ] - [ 0.0006916000000000, 0.0001060600000000, -0.0007537500000000 ] - [ 0.0015624800000000, -0.0008362300000000, -0.0055952200000000 ] - [ 0.0004925900000000, 0.0007208500000000, -0.0008398300000000 ] - [ -0.0057118300000000, -0.0119723000000000, -0.0145932900000000 ] - [ 0.0006916000000000, -0.0001060600000000, -0.0007537500000000 ] - [ 0.0015624800000000, 0.0008362300000000, -0.0055952200000000 ] - [ 0.0004925900000000, -0.0007208500000000, -0.0008398300000000 ] - [ -0.0002064400000000, 0.0005190100000000, -0.0006602500000000 ] - [ -0.0002064400000000, -0.0005190100000000, -0.0006602500000000 ] - [ 0.0006266300000000, -0.0003302500000000, -0.0006617100000000 ] - [ 0.0006266300000000, 0.0003302500000000, -0.0006617100000000 ] - [ 0.0010901900000000, 0.0010561800000000, 0.0018594800000000 ] - [ 0.0010901900000000, -0.0010561800000000, 0.0018594800000000 ] - [ -0.0014964500000000, -0.0030648900000000, -0.0030953300000000 ] - [ -0.0014964500000000, 0.0030648900000000, -0.0030953300000000 ] - [ 0.0007610300000000, 0.0009488800000000, 0.0006102800000000 ] - [ 0.0003574300000000, 0.0004717800000000, 0.0007672200000000 ] - [ 0.0004613700000000, 0.0001872200000000, 0.0007544200000000 ] - [ 0.0002207100000000, 0.0006956100000000, 0.0007334200000000 ] - [ 0.0007610300000000, -0.0009488800000000, 0.0006102800000000 ] - [ 0.0003574300000000, -0.0004717800000000, 0.0007672200000000 ] - [ 0.0004613700000000, -0.0001872200000000, 0.0007544200000000 ] - [ 0.0002207100000000, -0.0006956100000000, 0.0007334200000000 ] - [ -0.0022625000000000, 0.0000000000000000, 0.0002629300000000 ] - [ -0.0008450200000000, 0.0000000000000000, -0.0000300300000000 ] - [ 0.0036115600000000, 0.0000000000000000, -0.0017169400000000 ] - [ -0.0008366200000000, 0.0000000000000000, -0.0000756600000000 ]