# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25662e2c-28e2-4eaa-9eb7-c093504b6527/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 Li6UO6 / R-3m (166) / materials id 8609](https://mdr.nims.go.jp/datasets/eb1fb11a-c9ac-4d9c-88cf-44808146b139) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.173128890000003, 2.409357086666664, 2.452684599999998 ] # a - [ -4.173128879999996, 2.409357086666664, 2.452684599999998 ] # b - [ -0.000000009999995, -4.818714173333335, 2.452684599999998 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.645494560000002, 0.354505450000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.354505440000001, 0.645494550000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.645494550000000, 0.000000000000001, 0.354505440000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.354505440000000, 0.645494550000001, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.354505450000000, 0.000000000000002, 0.645494560000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.645494560000000, 0.354505450000002, 0.000000000000000 ] mass: 6.941000 - symbol: O # 7 coordinates: [ 0.269569270000000, 0.269569300000001, 0.898217530000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.730430730000000, 0.730430700000002, 0.101782470000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.101782470000000, 0.730430700000002, 0.730430730000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.730430730000000, 0.101782440000002, 0.730430730000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.898217530000000, 0.269569300000001, 0.269569270000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.269569270000000, 0.898217560000001, 0.269569270000000 ] mass: 15.999400 - symbol: U # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.119814176311978, 0.069174746653340, 0.135905502620815 ] # a* - [ -0.119814176311978, 0.069174747150627, 0.135905502620816 ] # b* - [ 0.000000000000000, -0.138349493803967, 0.135905502620815 ] # c*unit_cell: lattice: - [ 8.346257769999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.173128870000000, 7.228071260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.358053800000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.312161220000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.666666670000000, 0.687838780000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.312161220000000, 0.978827890000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.021172110000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.687838780000000, 0.021172110000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.978827890000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.645494550000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333330000000, 0.021172110000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.978827890000000, 0.312161220000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.687838780000000, 0.666666670000000, 0.666666670000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.354505450000000, 0.354505450000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.645494550000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 13 coordinates: [ 0.666666670000000, 0.978827890000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.354505450000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.645494550000000, 0.645494550000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.354505450000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 17 coordinates: [ 0.021172110000000, 0.687838780000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.312161220000000, 0.333333330000000, 0.333333330000000 ] mass: 6.941000 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.790450570000000, 0.580901170000000, 0.479118700000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.209549430000000, 0.419098830000000, 0.520881300000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.580901170000000, 0.790450570000000, 0.520881300000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.209549430000000, 0.790450570000000, 0.520881300000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.419098830000000, 0.209549430000000, 0.479118700000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.790450570000000, 0.209549430000000, 0.479118700000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.457117240000000, 0.914234500000000, 0.812452030000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.876216090000000, 0.752432170000000, 0.854214630000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 27 coordinates: [ 0.247567830000000, 0.123783910000000, 0.854214630000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 28 coordinates: [ 0.876216090000000, 0.123783910000000, 0.854214630000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 29 coordinates: [ 0.085765500000000, 0.542882760000000, 0.812452030000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 30 coordinates: [ 0.457117240000000, 0.542882760000000, 0.812452030000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 31 coordinates: [ 0.123783910000000, 0.247567830000000, 0.145785370000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.542882760000000, 0.085765500000000, 0.187547970000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.914234500000000, 0.457117240000000, 0.187547970000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.542882760000000, 0.457117240000000, 0.187547970000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.752432170000000, 0.876216090000000, 0.145785370000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.123783910000000, 0.876216090000000, 0.145785370000000 ] mass: 15.999400 reduced_to: 24 - symbol: U # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 238.028910 reduced_to: 37 - symbol: U # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 238.028910 reduced_to: 37supercell: lattice: - [ 8.346257769999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.173128870000000, 7.228071260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.716107600000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.333333330000000, 0.312161220000000, 0.333333335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333330000000, 0.312161220000000, 0.833333335000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666670000000, 0.687838780000000, 0.166666665000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.666666670000000, 0.687838780000000, 0.666666665000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.312161220000000, 0.978827890000000, 0.166666665000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.312161220000000, 0.978827890000000, 0.666666665000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.021172110000000, 0.333333330000000, 0.166666665000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.021172110000000, 0.333333330000000, 0.666666665000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.687838780000000, 0.021172110000000, 0.333333335000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.687838780000000, 0.021172110000000, 0.833333335000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.978827890000000, 0.666666670000000, 0.333333335000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.978827890000000, 0.666666670000000, 0.833333335000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.645494550000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.645494550000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.333333330000000, 0.021172110000000, 0.333333335000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.333333330000000, 0.021172110000000, 0.833333335000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 17 coordinates: [ 0.978827890000000, 0.312161220000000, 0.333333335000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 18 coordinates: [ 0.978827890000000, 0.312161220000000, 0.833333335000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 19 coordinates: [ 0.687838780000000, 0.666666670000000, 0.333333335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 20 coordinates: [ 0.687838780000000, 0.666666670000000, 0.833333335000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 21 coordinates: [ 0.354505450000000, 0.354505450000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 22 coordinates: [ 0.354505450000000, 0.354505450000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 23 coordinates: [ 0.645494550000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 24 coordinates: [ 0.645494550000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 25 coordinates: [ 0.666666670000000, 0.978827890000000, 0.166666665000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.666666670000000, 0.978827890000000, 0.666666665000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.354505450000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.354505450000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 29 coordinates: [ 0.645494550000000, 0.645494550000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.645494550000000, 0.645494550000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.354505450000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.354505450000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 33 coordinates: [ 0.021172110000000, 0.687838780000000, 0.166666665000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.021172110000000, 0.687838780000000, 0.666666665000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.312161220000000, 0.333333330000000, 0.166666665000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 36 coordinates: [ 0.312161220000000, 0.333333330000000, 0.666666665000000 ] mass: 6.941000 reduced_to: 11 - symbol: O # 37 coordinates: [ 0.790450570000000, 0.580901170000000, 0.239559350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.790450570000000, 0.580901170000000, 0.739559350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.209549430000000, 0.419098830000000, 0.260440650000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.209549430000000, 0.419098830000000, 0.760440650000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.580901170000000, 0.790450570000000, 0.260440650000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.580901170000000, 0.790450570000000, 0.760440650000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.209549430000000, 0.790450570000000, 0.260440650000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.209549430000000, 0.790450570000000, 0.760440650000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.419098830000000, 0.209549430000000, 0.239559350000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.419098830000000, 0.209549430000000, 0.739559350000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.790450570000000, 0.209549430000000, 0.239559350000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.790450570000000, 0.209549430000000, 0.739559350000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.457117240000000, 0.914234500000000, 0.406226015000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 50 coordinates: [ 0.457117240000000, 0.914234500000000, 0.906226015000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 51 coordinates: [ 0.876216090000000, 0.752432170000000, 0.427107315000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 52 coordinates: [ 0.876216090000000, 0.752432170000000, 0.927107315000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 53 coordinates: [ 0.247567830000000, 0.123783910000000, 0.427107315000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 54 coordinates: [ 0.247567830000000, 0.123783910000000, 0.927107315000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 55 coordinates: [ 0.876216090000000, 0.123783910000000, 0.427107315000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 56 coordinates: [ 0.876216090000000, 0.123783910000000, 0.927107315000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 57 coordinates: [ 0.085765500000000, 0.542882760000000, 0.406226015000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 58 coordinates: [ 0.085765500000000, 0.542882760000000, 0.906226015000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 59 coordinates: [ 0.457117240000000, 0.542882760000000, 0.406226015000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 60 coordinates: [ 0.457117240000000, 0.542882760000000, 0.906226015000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 61 coordinates: [ 0.123783910000000, 0.247567830000000, 0.072892685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.123783910000000, 0.247567830000000, 0.572892685000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.542882760000000, 0.085765500000000, 0.093773985000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.542882760000000, 0.085765500000000, 0.593773985000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 65 coordinates: [ 0.914234500000000, 0.457117240000000, 0.093773985000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.914234500000000, 0.457117240000000, 0.593773985000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.542882760000000, 0.457117240000000, 0.093773985000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.542882760000000, 0.457117240000000, 0.593773985000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 69 coordinates: [ 0.752432170000000, 0.876216090000000, 0.072892685000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.752432170000000, 0.876216090000000, 0.572892685000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.123783910000000, 0.876216090000000, 0.072892685000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.123783910000000, 0.876216090000000, 0.572892685000000 ] mass: 15.999400 reduced_to: 47 - symbol: U # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 74 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 75 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166666665000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 76 coordinates: [ 0.666666670000000, 0.333333330000000, 0.666666665000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 77 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333333335000000 ] mass: 238.028910 reduced_to: 73 - symbol: U # 78 coordinates: [ 0.333333330000000, 0.666666670000000, 0.833333335000000 ] mass: 238.028910 reduced_to: 73displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0370406800000000, 0.0173632100000000, 0.0038226900000000 ] - [ 0.0000355500000000, -0.0000884100000000, -0.0001034800000000 ] - [ -0.0006657800000000, 0.0007949700000000, 0.0000573400000000 ] - [ 0.0000090600000000, 0.0001730300000000, -0.0002129100000000 ] - [ -0.0003592400000000, -0.0013388400000000, 0.0000045400000000 ] - [ -0.0001431200000000, -0.0000441300000000, -0.0001961400000000 ] - [ 0.0015334400000000, 0.0002326300000000, 0.0012125000000000 ] - [ 0.0001250700000000, -0.0001272400000000, -0.0002404900000000 ] - [ 0.0007444600000000, -0.0004634700000000, 0.0005153900000000 ] - [ 0.0000711600000000, 0.0000801500000000, -0.0001113500000000 ] - [ 0.0008835000000000, 0.0004029900000000, 0.0005822500000000 ] - [ -0.0000852700000000, 0.0000326100000000, -0.0001211300000000 ] - [ 0.0000784700000000, 0.0001897000000000, -0.0002066800000000 ] - [ 0.0003282400000000, 0.0000308400000000, -0.0002754400000000 ] - [ 0.0006078900000000, -0.0080132600000000, 0.0002538200000000 ] - [ -0.0000791200000000, 0.0000576100000000, -0.0001231900000000 ] - [ 0.0057915900000000, -0.0001371200000000, 0.0005349100000000 ] - [ -0.0000314000000000, -0.0000937500000000, -0.0001119300000000 ] - [ -0.0000789100000000, 0.0035535000000000, 0.0007742100000000 ] - [ 0.0000982200000000, 0.0000075900000000, -0.0001086200000000 ] - [ -0.0003479800000000, -0.0000932400000000, -0.0002675400000000 ] - [ -0.0031036500000000, 0.0000816800000000, -0.0001976400000000 ] - [ 0.0002309000000000, -0.0001294400000000, -0.0002754100000000 ] - [ 0.0003364700000000, -0.0000604900000000, -0.0001908100000000 ] - [ 0.0004178600000000, -0.0005644700000000, 0.0003315700000000 ] - [ 0.0001722600000000, -0.0000349600000000, -0.0002152300000000 ] - [ 0.0002361600000000, -0.0000800700000000, -0.0001408100000000 ] - [ 0.0006117400000000, -0.0000598100000000, -0.0008412300000000 ] - [ -0.0000408100000000, 0.0002816600000000, -0.0002849400000000 ] - [ -0.0002639700000000, 0.0005226900000000, 0.0000447200000000 ] - [ -0.0002027300000000, -0.0002072800000000, -0.0003402900000000 ] - [ -0.0001258800000000, -0.0006231100000000, 0.0002648800000000 ] - [ 0.0007779400000000, 0.0004452900000000, 0.0002591400000000 ] - [ -0.0000245500000000, 0.0001197800000000, -0.0001957700000000 ] - [ -0.0035774300000000, 0.0000932400000000, 0.0019761000000000 ] - [ -0.0001691100000000, -0.0001115400000000, -0.0002236100000000 ] - [ -0.0015067600000000, -0.0021311700000000, 0.0005273400000000 ] - [ -0.0000167100000000, 0.0001139800000000, 0.0001601200000000 ] - [ 0.0087194500000000, 0.0046947700000000, 0.0041027100000000 ] - [ 0.0000043800000000, 0.0002033800000000, 0.0003699800000000 ] - [ 0.0018746600000000, 0.0008028400000000, -0.0011355400000000 ] - [ -0.0001612000000000, -0.0000888700000000, 0.0003515600000000 ] - [ -0.0021365300000000, 0.0021654400000000, -0.0013756000000000 ] - [ 0.0001369800000000, -0.0000696400000000, 0.0003346900000000 ] - [ 0.0074862800000000, -0.0055211900000000, -0.0031594500000000 ] - [ -0.0000806200000000, -0.0000478300000000, 0.0001517700000000 ] - [ -0.0034773200000000, 0.0009654300000000, -0.0015936700000000 ] - [ 0.0000872700000000, -0.0000683600000000, 0.0001702400000000 ] - [ -0.0003551900000000, 0.0019564100000000, 0.0002366600000000 ] - [ 0.0000032700000000, 0.0002276300000000, 0.0002823100000000 ] - [ -0.0001050700000000, -0.0006432100000000, -0.0002086400000000 ] - [ -0.0000092900000000, -0.0000354800000000, 0.0002991700000000 ] - [ 0.0068968100000000, 0.0009047900000000, -0.0008713900000000 ] - [ 0.0001134000000000, 0.0000311800000000, 0.0002716100000000 ] - [ -0.0006330800000000, -0.0017626400000000, 0.0020688100000000 ] - [ -0.0000902600000000, 0.0000034800000000, 0.0002500700000000 ] - [ -0.0017573200000000, 0.0008247100000000, 0.0005831800000000 ] - [ -0.0001469300000000, -0.0000701000000000, 0.0001880800000000 ] - [ 0.0101219100000000, 0.0008149300000000, 0.0026085300000000 ] - [ 0.0002180500000000, -0.0001084100000000, 0.0002664600000000 ] - [ 0.0001983800000000, -0.0004833900000000, -0.0009326900000000 ] - [ 0.0001200200000000, -0.0004389600000000, 0.0004171700000000 ] - [ -0.0005822900000000, 0.0015096700000000, 0.0010797800000000 ] - [ -0.0000911600000000, 0.0002162900000000, 0.0001798600000000 ] - [ -0.0014418500000000, -0.0005170000000000, 0.0005013400000000 ] - [ -0.0003814800000000, -0.0001176000000000, 0.0004494900000000 ] - [ 0.0013579100000000, -0.0011237500000000, 0.0011395800000000 ] - [ 0.0001450400000000, -0.0001231300000000, -0.0000612100000000 ] - [ -0.0001507700000000, -0.0001697300000000, -0.0001045600000000 ] - [ -0.0002192100000000, -0.0003170300000000, 0.0004201900000000 ] - [ 0.0003083300000000, 0.0000081000000000, 0.0000883300000000 ] - [ -0.0000362900000000, -0.0000727900000000, 0.0002437500000000 ] - [ -0.0001651300000000, 0.0005148600000000, -0.0001221000000000 ] - [ -0.0012505400000000, 0.0027776600000000, -0.0026677400000000 ] - [ 0.0088355600000000, 0.0019370800000000, -0.0063936200000000 ] - [ 0.0002924100000000, -0.0000042000000000, -0.0003084300000000 ] - [ 0.0011610400000000, -0.0188978000000000, -0.0038497300000000 ] - [ -0.0000365000000000, -0.0000528800000000, -0.0006078500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0374703600000000, -0.0176899200000000, -0.0028293100000000 ] - [ 0.0000112500000000, -0.0001014900000000, 0.0001801600000000 ] - [ 0.0006105100000000, -0.0006001200000000, -0.0001353500000000 ] - [ -0.0000603900000000, 0.0000196100000000, 0.0001350800000000 ] - [ 0.0001981000000000, 0.0012217500000000, -0.0000715100000000 ] - [ -0.0000235400000000, -0.0000822100000000, 0.0001310700000000 ] - [ -0.0013549900000000, -0.0003403600000000, -0.0012609600000000 ] - [ 0.0000614100000000, 0.0000141700000000, 0.0001947600000000 ] - [ -0.0005796300000000, 0.0005819000000000, -0.0004515800000000 ] - [ 0.0000897900000000, 0.0000376600000000, 0.0001790300000000 ] - [ -0.0010676000000000, -0.0002835200000000, -0.0005347600000000 ] - [ -0.0000933300000000, 0.0000828800000000, 0.0001668800000000 ] - [ -0.0000743000000000, -0.0001150400000000, 0.0002176600000000 ] - [ -0.0003218400000000, 0.0000415400000000, 0.0002907400000000 ] - [ -0.0008421700000000, 0.0080605900000000, -0.0002206700000000 ] - [ -0.0001085700000000, 0.0000353600000000, 0.0001687900000000 ] - [ -0.0059009100000000, -0.0000565000000000, -0.0004958900000000 ] - [ 0.0000093600000000, -0.0001061800000000, 0.0001648800000000 ] - [ 0.0002619800000000, -0.0034755600000000, -0.0006969900000000 ] - [ 0.0000940600000000, 0.0000445700000000, 0.0001840200000000 ] - [ 0.0003126500000000, 0.0000327100000000, 0.0002770300000000 ] - [ 0.0030650900000000, -0.0001469400000000, 0.0001550600000000 ] - [ -0.0001674900000000, 0.0001712300000000, 0.0002670100000000 ] - [ -0.0002798100000000, 0.0000980200000000, 0.0001820200000000 ] - [ -0.0002312100000000, 0.0004640700000000, -0.0003767600000000 ] - [ 0.0000166100000000, -0.0000678400000000, 0.0001703200000000 ] - [ -0.0002410900000000, 0.0000055800000000, 0.0001300900000000 ] - [ -0.0006217000000000, -0.0000076100000000, 0.0008370900000000 ] - [ 0.0000762100000000, -0.0002203000000000, 0.0002783800000000 ] - [ 0.0002933400000000, -0.0004636000000000, -0.0000497600000000 ] - [ 0.0001374100000000, 0.0001650400000000, 0.0003518800000000 ] - [ 0.0000613700000000, 0.0005770500000000, -0.0002500100000000 ] - [ -0.0007493300000000, -0.0002415100000000, -0.0003120500000000 ] - [ 0.0000493800000000, 0.0000868900000000, 0.0001447400000000 ] - [ 0.0033991700000000, -0.0001462800000000, -0.0019926200000000 ] - [ -0.0000250400000000, 0.0000608600000000, 0.0001456800000000 ] - [ 0.0015052100000000, 0.0021116600000000, -0.0006595800000000 ] - [ 0.0000330100000000, -0.0001170700000000, -0.0003144500000000 ] - [ -0.0092834900000000, -0.0043900700000000, -0.0043292800000000 ] - [ -0.0000191400000000, -0.0001956200000000, -0.0002125800000000 ] - [ -0.0018890500000000, -0.0007892700000000, 0.0012907800000000 ] - [ 0.0001469500000000, 0.0000960400000000, -0.0001930500000000 ] - [ 0.0021228400000000, -0.0021522700000000, 0.0015355700000000 ] - [ -0.0001556600000000, 0.0000798100000000, -0.0001790900000000 ] - [ -0.0071876900000000, 0.0053105700000000, 0.0025953900000000 ] - [ 0.0000927700000000, 0.0000346600000000, -0.0003087100000000 ] - [ 0.0034971600000000, -0.0009741600000000, 0.0014489600000000 ] - [ -0.0000652300000000, 0.0000557800000000, -0.0003214900000000 ] - [ 0.0003666500000000, -0.0019426200000000, -0.0003620100000000 ] - [ 0.0000082200000000, -0.0002323200000000, -0.0004066100000000 ] - [ 0.0000920300000000, 0.0006554100000000, 0.0003746000000000 ] - [ -0.0000005000000000, 0.0000472500000000, -0.0001334900000000 ] - [ -0.0069547700000000, -0.0008738300000000, 0.0010057400000000 ] - [ -0.0001290200000000, -0.0000314800000000, -0.0001055000000000 ] - [ 0.0006334200000000, 0.0017958000000000, -0.0019375700000000 ] - [ 0.0000807800000000, 0.0000021000000000, -0.0000882700000000 ] - [ 0.0017696000000000, -0.0008567800000000, -0.0007082700000000 ] - [ 0.0001555900000000, 0.0000612900000000, -0.0003122300000000 ] - [ -0.0101658300000000, -0.0008495400000000, -0.0027845800000000 ] - [ -0.0002005000000000, 0.0001008200000000, -0.0003850100000000 ] - [ -0.0001893600000000, 0.0004701000000000, 0.0007710700000000 ] - [ -0.0001128000000000, 0.0004178600000000, -0.0005863400000000 ] - [ 0.0005718600000000, -0.0014985200000000, -0.0009524600000000 ] - [ 0.0000786900000000, -0.0002148800000000, -0.0000595500000000 ] - [ 0.0014189800000000, 0.0005204100000000, -0.0003686500000000 ] - [ 0.0003738300000000, 0.0001278200000000, -0.0003293600000000 ] - [ -0.0013648900000000, 0.0011281000000000, -0.0010118200000000 ] - [ -0.0001616800000000, 0.0001339600000000, 0.0001827100000000 ] - [ 0.0001666400000000, 0.0001658700000000, -0.0000586700000000 ] - [ 0.0002482100000000, 0.0003224800000000, -0.0005939800000000 ] - [ -0.0002989300000000, -0.0000133700000000, -0.0002477700000000 ] - [ 0.0000372400000000, 0.0000677100000000, -0.0004057200000000 ] - [ 0.0001675500000000, -0.0005138400000000, 0.0001201600000000 ] - [ 0.0013271500000000, -0.0027804000000000, 0.0026732900000000 ] - [ -0.0088324500000000, -0.0019703900000000, 0.0063285800000000 ] - [ -0.0003001600000000, 0.0000099400000000, 0.0003163600000000 ] - [ -0.0010922500000000, 0.0189681400000000, 0.0038321100000000 ] - [ 0.0000339000000000, 0.0000563500000000, 0.0006066100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0032333800000000, 0.0020120500000000, -0.0603931500000000 ] - [ -0.0001146300000000, -0.0001805500000000, 0.0007498600000000 ] - [ 0.0000712500000000, -0.0009261800000000, -0.0000809100000000 ] - [ -0.0001994900000000, 0.0000431100000000, 0.0006268500000000 ] - [ -0.0001240900000000, 0.0013375800000000, 0.0003344200000000 ] - [ 0.0001966900000000, -0.0001528000000000, 0.0007172900000000 ] - [ 0.0003085700000000, -0.0002233800000000, 0.0003466000000000 ] - [ -0.0000890700000000, 0.0002368100000000, 0.0007280300000000 ] - [ -0.0004006500000000, 0.0004303800000000, -0.0016227800000000 ] - [ 0.0002267600000000, -0.0000187400000000, 0.0007069000000000 ] - [ -0.0000193700000000, -0.0005447300000000, -0.0016339300000000 ] - [ -0.0000967700000000, 0.0002235100000000, 0.0006959100000000 ] - [ -0.0001880400000000, -0.0001040900000000, 0.0006451500000000 ] - [ 0.0003601700000000, -0.0004982700000000, -0.0002243200000000 ] - [ 0.0001241300000000, 0.0002216700000000, -0.0044851300000000 ] - [ -0.0002430500000000, -0.0000286800000000, 0.0007133300000000 ] - [ -0.0005178800000000, 0.0004474700000000, -0.0025285800000000 ] - [ 0.0001237200000000, -0.0001922500000000, 0.0007096100000000 ] - [ 0.0003147200000000, -0.0007061600000000, -0.0025117000000000 ] - [ 0.0000925700000000, 0.0001898000000000, 0.0007206900000000 ] - [ 0.0002586600000000, -0.0000819800000000, 0.0009066600000000 ] - [ 0.0001603800000000, 0.0023898300000000, 0.0117059800000000 ] - [ -0.0000799100000000, 0.0002778500000000, 0.0006766600000000 ] - [ -0.0004485000000000, -0.0000384100000000, -0.0001177000000000 ] - [ -0.0001911400000000, 0.0005219000000000, -0.0002473500000000 ] - [ -0.0001144700000000, -0.0001530900000000, 0.0006102000000000 ] - [ -0.0001442400000000, -0.0001524000000000, 0.0006651400000000 ] - [ -0.0008467900000000, 0.0005661700000000, -0.0000547200000000 ] - [ 0.0001796300000000, -0.0002796700000000, 0.0007521600000000 ] - [ -0.0000248600000000, 0.0003052400000000, 0.0003586000000000 ] - [ 0.0000416000000000, 0.0002698900000000, 0.0007627100000000 ] - [ 0.0011664000000000, -0.0007663600000000, 0.0003696900000000 ] - [ -0.0002720500000000, -0.0002813900000000, -0.0001306000000000 ] - [ 0.0001826900000000, -0.0001099100000000, 0.0006505500000000 ] - [ 0.0020452000000000, -0.0010578500000000, 0.0114286600000000 ] - [ -0.0000095600000000, 0.0002375600000000, 0.0008616100000000 ] - [ 0.0008497900000000, 0.0028148400000000, 0.0019497200000000 ] - [ -0.0000369200000000, -0.0005983200000000, -0.0011751600000000 ] - [ 0.0011204000000000, 0.0058371600000000, 0.0131149700000000 ] - [ 0.0000096600000000, -0.0007948600000000, -0.0011588300000000 ] - [ -0.0008935800000000, -0.0000095900000000, 0.0022053100000000 ] - [ 0.0006001600000000, 0.0003396000000000, -0.0010318700000000 ] - [ 0.0005569700000000, -0.0004767400000000, 0.0016696700000000 ] - [ -0.0006389300000000, 0.0003718600000000, -0.0010746400000000 ] - [ -0.0002877300000000, 0.0056556900000000, 0.0100573800000000 ] - [ 0.0004466200000000, 0.0003000700000000, -0.0012031500000000 ] - [ 0.0018656800000000, -0.0011519900000000, 0.0019621800000000 ] - [ -0.0004397000000000, 0.0002625300000000, -0.0011326100000000 ] - [ -0.0001288200000000, 0.0007625600000000, 0.0015463500000000 ] - [ 0.0000145200000000, -0.0006691700000000, -0.0011809400000000 ] - [ -0.0000679900000000, 0.0021650200000000, 0.0021095500000000 ] - [ -0.0000005600000000, -0.0005562400000000, -0.0009976700000000 ] - [ 0.0047916800000000, -0.0036068600000000, 0.0107330100000000 ] - [ 0.0005037500000000, 0.0002568700000000, -0.0010632300000000 ] - [ 0.0028318400000000, -0.0006573700000000, 0.0021021000000000 ] - [ -0.0005737300000000, 0.0002810700000000, -0.0010419500000000 ] - [ -0.0004714200000000, -0.0007808600000000, 0.0020760900000000 ] - [ 0.0005424800000000, 0.0003192400000000, -0.0011449500000000 ] - [ 0.0056458300000000, -0.0016853500000000, 0.0131814000000000 ] - [ -0.0006150300000000, 0.0003726400000000, -0.0012683100000000 ] - [ -0.0004980700000000, -0.0009649100000000, -0.0017579900000000 ] - [ 0.0007815800000000, -0.0009386500000000, -0.0020575400000000 ] - [ 0.0004116000000000, -0.0018904500000000, -0.0015828200000000 ] - [ -0.0002556300000000, -0.0003407100000000, -0.0006836000000000 ] - [ 0.0008577100000000, 0.0005894600000000, -0.0008187400000000 ] - [ 0.0002713500000000, 0.0001123000000000, -0.0003551600000000 ] - [ -0.0004714100000000, 0.0011566600000000, -0.0019208300000000 ] - [ -0.0011350400000000, 0.0000600500000000, -0.0016479500000000 ] - [ 0.0002095200000000, 0.0001637500000000, -0.0004813200000000 ] - [ 0.0009196200000000, 0.0004445800000000, -0.0009492100000000 ] - [ -0.0003875400000000, -0.0000645300000000, -0.0008043600000000 ] - [ -0.0014017700000000, 0.0012912400000000, -0.0017070200000000 ] - [ 0.0002242700000000, 0.0006773500000000, 0.0024661400000000 ] - [ -0.0073045300000000, -0.0058290600000000, 0.0045951500000000 ] - [ -0.0086641200000000, -0.0034291900000000, 0.0045900100000000 ] - [ 0.0007005400000000, -0.0001443200000000, 0.0024743100000000 ] - [ -0.0049136500000000, -0.0029038900000000, -0.0146027800000000 ] - [ 0.0000686300000000, 0.0000446100000000, 0.0025968700000000 ]- atom: 37 displacement: [ -0.0049999999841101, 0.0086602540470184, 0.0000000000000000 ] forces: - [ -0.0010722900000000, 0.0019419100000000, 0.0020372600000000 ] - [ 0.0001307100000000, -0.0001997800000000, -0.0004685800000000 ] - [ -0.0008609200000000, 0.0055666000000000, 0.0041391000000000 ] - [ 0.0001439100000000, 0.0002187000000000, -0.0007067600000000 ] - [ -0.0015822500000000, -0.0033687100000000, 0.0005442600000000 ] - [ -0.0002750500000000, -0.0000006700000000, -0.0006339800000000 ] - [ 0.0034705800000000, -0.0001422600000000, 0.0004417400000000 ] - [ 0.0000792300000000, -0.0002358600000000, -0.0005858200000000 ] - [ 0.0006957600000000, -0.0036124500000000, 0.0018707200000000 ] - [ 0.0001128400000000, 0.0001580600000000, -0.0004313700000000 ] - [ -0.0080331400000000, 0.0034957100000000, -0.0047450200000000 ] - [ -0.0002796900000000, 0.0000828700000000, -0.0004726300000000 ] - [ -0.0004299300000000, 0.0022017200000000, -0.0012036300000000 ] - [ -0.0005132500000000, 0.0005601600000000, -0.0005831700000000 ] - [ -0.0006089200000000, -0.0026342000000000, 0.0019277900000000 ] - [ -0.0001232100000000, 0.0001623900000000, -0.0004489300000000 ] - [ 0.0025868700000000, 0.0006581300000000, 0.0028646400000000 ] - [ -0.0000941600000000, -0.0002382500000000, -0.0005230300000000 ] - [ -0.0031971900000000, 0.0067822500000000, 0.0007618700000000 ] - [ 0.0002538500000000, 0.0000268100000000, -0.0004168900000000 ] - [ -0.0010359100000000, -0.0006632600000000, -0.0014116100000000 ] - [ -0.0001690600000000, 0.0002261300000000, -0.0004021300000000 ] - [ 0.0010739900000000, -0.0010318100000000, -0.0008539100000000 ] - [ 0.0001961100000000, -0.0003267300000000, -0.0002668800000000 ] - [ 0.0019618800000000, -0.0045009900000000, 0.0006954300000000 ] - [ 0.0002932300000000, -0.0000049000000000, -0.0006274000000000 ] - [ 0.0015895400000000, -0.0009097100000000, -0.0018372100000000 ] - [ 0.0002319500000000, -0.0000169100000000, -0.0001636600000000 ] - [ 0.0003322600000000, 0.0017926100000000, -0.0004388700000000 ] - [ 0.0003385600000000, 0.0004016200000000, -0.0011062600000000 ] - [ -0.0009705400000000, -0.0008281100000000, -0.0009142600000000 ] - [ -0.0001783900000000, -0.0002825200000000, -0.0002113300000000 ] - [ -0.0084162000000000, 0.0069634200000000, 0.0055742800000000 ] - [ -0.0001711800000000, 0.0002338000000000, -0.0006766900000000 ] - [ -0.0021186600000000, 0.0009671800000000, 0.0008607900000000 ] - [ -0.0000685400000000, -0.0001903900000000, -0.0006146400000000 ] - [ 0.0412576800000000, -0.1118098400000000, -0.0550127500000000 ] - [ 0.0000260600000000, 0.0004477500000000, 0.0008105600000000 ] - [ -0.0010145300000000, -0.0049292400000000, -0.0035794000000000 ] - [ -0.0000296500000000, 0.0007393400000000, 0.0010590400000000 ] - [ -0.0160971000000000, 0.0045624100000000, 0.0028381100000000 ] - [ -0.0006701400000000, -0.0003804100000000, 0.0010684100000000 ] - [ 0.0040046000000000, 0.0007489100000000, -0.0009686000000000 ] - [ 0.0006555000000000, -0.0004076300000000, 0.0010803800000000 ] - [ 0.0139042800000000, 0.0063365200000000, -0.0097881400000000 ] - [ -0.0004313700000000, -0.0002612500000000, 0.0008113600000000 ] - [ -0.0124090100000000, 0.0116986800000000, -0.0069323300000000 ] - [ 0.0004517200000000, -0.0002423100000000, 0.0008172600000000 ] - [ -0.0002944000000000, 0.0026432300000000, 0.0006707900000000 ] - [ -0.0000301500000000, 0.0005998700000000, 0.0009555400000000 ] - [ 0.0010101600000000, 0.0050216300000000, 0.0100048800000000 ] - [ 0.0001020800000000, -0.0009488000000000, 0.0002950300000000 ] - [ 0.0015862900000000, 0.0010601100000000, -0.0015395100000000 ] - [ 0.0004590800000000, 0.0005713400000000, 0.0005635100000000 ] - [ -0.0017178400000000, 0.0015104300000000, -0.0015992300000000 ] - [ -0.0007307800000000, 0.0009386900000000, 0.0004738000000000 ] - [ -0.0009464700000000, -0.0017863800000000, -0.0001337100000000 ] - [ -0.0009633700000000, -0.0006945800000000, 0.0018077300000000 ] - [ -0.0022115700000000, -0.0014976100000000, 0.0012601200000000 ] - [ 0.0005867900000000, -0.0004955100000000, 0.0013122600000000 ] - [ -0.0002915000000000, 0.0026433000000000, 0.0009831800000000 ] - [ -0.0000317600000000, 0.0005953500000000, 0.0006918000000000 ] - [ 0.0005480400000000, 0.0067774700000000, 0.0038140400000000 ] - [ -0.0000043400000000, 0.0004510900000000, 0.0007160800000000 ] - [ -0.0124720900000000, -0.0075849800000000, 0.0116664200000000 ] - [ -0.0003019900000000, -0.0003613100000000, 0.0008360700000000 ] - [ 0.0128560000000000, -0.0150478300000000, 0.0031026800000000 ] - [ 0.0004579300000000, -0.0004600500000000, 0.0010683100000000 ] - [ -0.0009174200000000, 0.0031219400000000, -0.0051440500000000 ] - [ -0.0009572700000000, -0.0001070900000000, 0.0011264800000000 ] - [ 0.0020146000000000, 0.0009501200000000, -0.0028933100000000 ] - [ 0.0010845100000000, -0.0001990700000000, 0.0011349300000000 ] - [ -0.0010729900000000, -0.0042055100000000, 0.0024770900000000 ] - [ -0.0000127200000000, -0.0058298200000000, -0.0030575000000000 ] - [ -0.0176031300000000, 0.0866049800000000, 0.0423093800000000 ] - [ -0.0001322100000000, 0.0002085400000000, -0.0020116000000000 ] - [ 0.0067814300000000, 0.0053770300000000, -0.0016063200000000 ] - [ 0.0002642600000000, 0.0003879000000000, -0.0024619700000000 ]- atom: 37 displacement: [ 0.0049999999841101, -0.0086602540470184, 0.0000000000000000 ] forces: - [ 0.0011122900000000, -0.0021549200000000, -0.0019680400000000 ] - [ -0.0000783100000000, 0.0000022900000000, 0.0005466400000000 ] - [ 0.0002654200000000, -0.0051206000000000, -0.0046166700000000 ] - [ -0.0001974100000000, -0.0000234900000000, 0.0006330400000000 ] - [ 0.0014214600000000, 0.0032651300000000, -0.0006158800000000 ] - [ 0.0001106900000000, -0.0001241500000000, 0.0005718400000000 ] - [ -0.0032941400000000, 0.0000130200000000, -0.0004899300000000 ] - [ 0.0001075900000000, 0.0001221100000000, 0.0005428800000000 ] - [ -0.0005223600000000, 0.0037475900000000, -0.0018249100000000 ] - [ 0.0000524400000000, -0.0000324600000000, 0.0005012900000000 ] - [ 0.0078423100000000, -0.0033253500000000, 0.0048091400000000 ] - [ 0.0000952100000000, 0.0000321700000000, 0.0005210800000000 ] - [ 0.0004381200000000, -0.0021411600000000, 0.0012177700000000 ] - [ 0.0005217700000000, -0.0004871300000000, 0.0006072100000000 ] - [ 0.0004140900000000, 0.0027533400000000, -0.0018929500000000 ] - [ -0.0000674500000000, -0.0000615400000000, 0.0004959500000000 ] - [ -0.0026087100000000, -0.0008892000000000, -0.0028302700000000 ] - [ 0.0000680300000000, 0.0000327600000000, 0.0005779300000000 ] - [ 0.0030282100000000, -0.0065811300000000, -0.0002554600000000 ] - [ -0.0000574300000000, 0.0000251800000000, 0.0004938300000000 ] - [ 0.0010030900000000, 0.0006086000000000, 0.0014254800000000 ] - [ 0.0001344800000000, -0.0002862100000000, 0.0004116200000000 ] - [ -0.0010180200000000, 0.0010777600000000, 0.0008495400000000 ] - [ -0.0001394700000000, 0.0003691900000000, 0.0002551800000000 ] - [ -0.0017631400000000, 0.0044114200000000, -0.0007329900000000 ] - [ -0.0001021800000000, -0.0001016200000000, 0.0005854300000000 ] - [ -0.0016038300000000, 0.0008434600000000, 0.0018327100000000 ] - [ -0.0002386300000000, -0.0000571100000000, 0.0001542200000000 ] - [ -0.0002999200000000, -0.0017348400000000, 0.0004404000000000 ] - [ -0.0003097500000000, -0.0003432300000000, 0.0011054300000000 ] - [ 0.0009170300000000, 0.0007900700000000, 0.0009310800000000 ] - [ 0.0001227000000000, 0.0002415000000000, 0.0002241600000000 ] - [ 0.0084624400000000, -0.0067061300000000, -0.0056740400000000 ] - [ 0.0001962100000000, -0.0000286300000000, 0.0006291700000000 ] - [ 0.0019284500000000, -0.0010249500000000, -0.0009383300000000 ] - [ -0.0001273400000000, 0.0001399700000000, 0.0005414600000000 ] - [ -0.0399812700000000, 0.1143056300000000, 0.0569142200000000 ] - [ -0.0000100800000000, -0.0004239100000000, -0.0009532000000000 ] - [ 0.0009952400000000, 0.0049311100000000, 0.0037373100000000 ] - [ 0.0000152500000000, -0.0007745200000000, -0.0009276000000000 ] - [ 0.0159896100000000, -0.0045458500000000, -0.0026524200000000 ] - [ 0.0006935600000000, 0.0004103400000000, -0.0009365300000000 ] - [ -0.0041509700000000, -0.0007644100000000, 0.0010832900000000 ] - [ -0.0007123500000000, 0.0004388500000000, -0.0009553900000000 ] - [ -0.0140406000000000, -0.0063836500000000, 0.0097625900000000 ] - [ 0.0004168000000000, 0.0002359400000000, -0.0009563400000000 ] - [ 0.0125830100000000, -0.0118582600000000, 0.0068650000000000 ] - [ -0.0004035300000000, 0.0002156200000000, -0.0009567200000000 ] - [ 0.0003031100000000, -0.0026280400000000, -0.0007792600000000 ] - [ 0.0000445200000000, -0.0005728300000000, -0.0010675800000000 ] - [ -0.0010110800000000, -0.0051104900000000, -0.0099073600000000 ] - [ -0.0001122900000000, 0.0009249000000000, -0.0001590500000000 ] - [ -0.0015835900000000, -0.0010460100000000, 0.0016988700000000 ] - [ -0.0004441900000000, -0.0005481800000000, -0.0004242100000000 ] - [ 0.0016921600000000, -0.0014931600000000, 0.0017624100000000 ] - [ 0.0006899700000000, -0.0009153100000000, -0.0003431600000000 ] - [ 0.0008849700000000, 0.0017593900000000, 0.0000149600000000 ] - [ 0.0009466900000000, 0.0006699400000000, -0.0019233600000000 ] - [ 0.0022881900000000, 0.0014601300000000, -0.0013626900000000 ] - [ -0.0005401500000000, 0.0004670600000000, -0.0014210500000000 ] - [ 0.0003060200000000, -0.0026214000000000, -0.0011314400000000 ] - [ 0.0000434200000000, -0.0005836500000000, -0.0008452600000000 ] - [ -0.0005784200000000, -0.0067284900000000, -0.0036782600000000 ] - [ -0.0000094800000000, -0.0004868300000000, -0.0006163700000000 ] - [ 0.0125923800000000, 0.0077551400000000, -0.0116577000000000 ] - [ 0.0003282800000000, 0.0003923400000000, -0.0007405800000000 ] - [ -0.0129616000000000, 0.0152452300000000, -0.0029593000000000 ] - [ -0.0005099100000000, 0.0004897700000000, -0.0009745200000000 ] - [ 0.0009085600000000, -0.0031343600000000, 0.0049783200000000 ] - [ 0.0009578200000000, 0.0000916400000000, -0.0012847800000000 ] - [ -0.0019651800000000, -0.0009938300000000, 0.0027748500000000 ] - [ -0.0010566100000000, 0.0001813600000000, -0.0012885000000000 ] - [ 0.0010474500000000, 0.0042048600000000, -0.0024608400000000 ] - [ 0.0000078600000000, 0.0058661600000000, 0.0030685800000000 ] - [ 0.0173651400000000, -0.0897193000000000, -0.0444438600000000 ] - [ 0.0001227400000000, -0.0002056900000000, 0.0020345100000000 ] - [ -0.0067026600000000, -0.0053706200000000, 0.0015700700000000 ] - [ -0.0002627700000000, -0.0003883300000000, 0.0024774000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006158200000000, 0.0018685800000000, 0.0020624900000000 ] - [ 0.0002579700000000, -0.0000403700000000, -0.0010782200000000 ] - [ 0.0040405900000000, 0.0008589600000000, 0.0130228100000000 ] - [ 0.0002675200000000, 0.0003184000000000, -0.0012581700000000 ] - [ -0.0003857500000000, -0.0019074600000000, 0.0015691600000000 ] - [ -0.0004403400000000, 0.0000336500000000, -0.0011639000000000 ] - [ 0.0019561700000000, 0.0002840800000000, 0.0020978900000000 ] - [ 0.0000850700000000, -0.0003441300000000, -0.0011307600000000 ] - [ 0.0003837000000000, -0.0015274700000000, 0.0020650600000000 ] - [ -0.0001294900000000, 0.0002120100000000, -0.0010419100000000 ] - [ 0.0021070800000000, 0.0023881700000000, 0.0106881300000000 ] - [ -0.0001341700000000, -0.0002006700000000, -0.0011058400000000 ] - [ 0.0004964100000000, 0.0009818800000000, -0.0019806700000000 ] - [ -0.0008612100000000, 0.0003820100000000, -0.0016965500000000 ] - [ -0.0003837000000000, -0.0015274700000000, 0.0020650600000000 ] - [ 0.0001294900000000, 0.0002120100000000, -0.0010419100000000 ] - [ -0.0006158200000000, 0.0018685800000000, 0.0020624900000000 ] - [ -0.0002579700000000, -0.0000403700000000, -0.0010782200000000 ] - [ -0.0021070800000000, 0.0023881700000000, 0.0106881300000000 ] - [ 0.0001341700000000, -0.0002006700000000, -0.0011058400000000 ] - [ -0.0010225100000000, -0.0002419300000000, -0.0016375200000000 ] - [ -0.0001251900000000, 0.0000905700000000, -0.0007408500000000 ] - [ -0.0000477300000000, -0.0005435600000000, -0.0008759700000000 ] - [ 0.0004442200000000, -0.0002103600000000, -0.0004121800000000 ] - [ 0.0003857500000000, -0.0019074600000000, 0.0015691600000000 ] - [ 0.0004403400000000, 0.0000336500000000, -0.0011639000000000 ] - [ 0.0010225100000000, -0.0002419300000000, -0.0016375200000000 ] - [ 0.0001251900000000, 0.0000905700000000, -0.0007408500000000 ] - [ -0.0004964100000000, 0.0009818800000000, -0.0019806700000000 ] - [ 0.0008612100000000, 0.0003820100000000, -0.0016965500000000 ] - [ 0.0000477300000000, -0.0005435600000000, -0.0008759700000000 ] - [ -0.0004442200000000, -0.0002103600000000, -0.0004121800000000 ] - [ -0.0040405900000000, 0.0008589600000000, 0.0130228100000000 ] - [ -0.0002675200000000, 0.0003184000000000, -0.0012581700000000 ] - [ -0.0019561700000000, 0.0002840800000000, 0.0020978900000000 ] - [ -0.0000850700000000, -0.0003441300000000, -0.0011307600000000 ] - [ 0.0000000000000000, -0.0643280400000000, -0.1132050700000000 ] - [ 0.0000000000000000, 0.0010271700000000, 0.0017796500000000 ] - [ 0.0000000000000000, -0.0042220400000000, -0.0040084400000000 ] - [ 0.0000000000000000, 0.0011261400000000, 0.0019059400000000 ] - [ -0.0027065600000000, 0.0027690400000000, -0.0036986300000000 ] - [ -0.0009811900000000, -0.0005802000000000, 0.0019348100000000 ] - [ 0.0027065600000000, 0.0027690400000000, -0.0036986300000000 ] - [ 0.0009811900000000, -0.0005802000000000, 0.0019348100000000 ] - [ 0.0097567700000000, 0.0023240000000000, -0.0122140300000000 ] - [ -0.0008956400000000, -0.0005250600000000, 0.0017162500000000 ] - [ -0.0097567700000000, 0.0023240000000000, -0.0122140300000000 ] - [ 0.0008956400000000, -0.0005250600000000, 0.0017162500000000 ] - [ 0.0000000000000000, 0.0012177000000000, -0.0002085000000000 ] - [ 0.0000000000000000, 0.0009089300000000, 0.0014795100000000 ] - [ 0.0000000000000000, 0.0115481100000000, 0.0141497900000000 ] - [ 0.0000000000000000, 0.0002613100000000, 0.0018207600000000 ] - [ 0.0016248400000000, 0.0010122500000000, -0.0016043900000000 ] - [ -0.0004896200000000, -0.0001815500000000, 0.0017416200000000 ] - [ -0.0016248400000000, 0.0010122500000000, -0.0016043900000000 ] - [ 0.0004896200000000, -0.0001815500000000, 0.0017416200000000 ] - [ 0.0050724100000000, 0.0003498800000000, 0.0003958600000000 ] - [ -0.0012283500000000, -0.0007197300000000, 0.0021401300000000 ] - [ -0.0050724100000000, 0.0003498800000000, 0.0003958600000000 ] - [ 0.0012283500000000, -0.0007197300000000, 0.0021401300000000 ] - [ 0.0000000000000000, 0.0008334500000000, -0.0002202500000000 ] - [ 0.0000000000000000, 0.0011694200000000, 0.0014489600000000 ] - [ 0.0000000000000000, 0.0043392100000000, 0.0004417200000000 ] - [ 0.0000000000000000, 0.0007608000000000, 0.0013863600000000 ] - [ -0.0115863000000000, 0.0031922700000000, 0.0084625200000000 ] - [ -0.0007775400000000, -0.0007148900000000, 0.0019453900000000 ] - [ 0.0115863000000000, 0.0031922700000000, 0.0084625200000000 ] - [ 0.0007775400000000, -0.0007148900000000, 0.0019453900000000 ] - [ 0.0000691900000000, -0.0015683900000000, 0.0003912300000000 ] - [ -0.0018725400000000, -0.0005071700000000, 0.0021118800000000 ] - [ -0.0000691900000000, -0.0015683900000000, 0.0003912300000000 ] - [ 0.0018725400000000, -0.0005071700000000, 0.0021118800000000 ] - [ 0.0000000000000000, 0.0006470500000000, -0.0026878800000000 ] - [ 0.0000000000000000, -0.0076767000000000, -0.0047326900000000 ] - [ 0.0000000000000000, 0.0374648400000000, 0.0621457500000000 ] - [ 0.0000000000000000, 0.0003846500000000, -0.0041993300000000 ] - [ 0.0000000000000000, -0.0003534900000000, 0.0055546100000000 ] - [ 0.0000000000000000, 0.0003858400000000, -0.0042621800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005727900000000, -0.0020665500000000, -0.0019861800000000 ] - [ -0.0002124700000000, -0.0001683600000000, 0.0011377000000000 ] - [ -0.0043874000000000, -0.0005068300000000, -0.0132534600000000 ] - [ -0.0003094800000000, -0.0001100400000000, 0.0011900300000000 ] - [ 0.0002123300000000, 0.0017957300000000, -0.0016298700000000 ] - [ 0.0002573100000000, -0.0001531100000000, 0.0011055900000000 ] - [ -0.0017599800000000, -0.0003688100000000, -0.0021650000000000 ] - [ 0.0001108900000000, 0.0002595700000000, 0.0010672800000000 ] - [ -0.0002022800000000, 0.0016472200000000, -0.0019991900000000 ] - [ 0.0003084400000000, -0.0000939600000000, 0.0010925500000000 ] - [ -0.0017666200000000, -0.0020232600000000, -0.0100971600000000 ] - [ -0.0000631400000000, 0.0002827700000000, 0.0011620300000000 ] - [ -0.0005064500000000, -0.0009241600000000, 0.0019792100000000 ] - [ 0.0008419000000000, -0.0003202500000000, 0.0016915200000000 ] - [ 0.0002022800000000, 0.0016472200000000, -0.0019991900000000 ] - [ -0.0003084400000000, -0.0000939600000000, 0.0010925500000000 ] - [ 0.0005727900000000, -0.0020665500000000, -0.0019861800000000 ] - [ 0.0002124700000000, -0.0001683600000000, 0.0011377000000000 ] - [ 0.0017666200000000, -0.0020232600000000, -0.0100971600000000 ] - [ 0.0000631400000000, 0.0002827700000000, 0.0011620300000000 ] - [ 0.0010122500000000, 0.0001833200000000, 0.0016353900000000 ] - [ 0.0001138400000000, -0.0001559700000000, 0.0007360900000000 ] - [ 0.0001026100000000, 0.0005449900000000, 0.0008731900000000 ] - [ -0.0003823500000000, 0.0002118200000000, 0.0004128000000000 ] - [ -0.0002123300000000, 0.0017957300000000, -0.0016298700000000 ] - [ -0.0002573100000000, -0.0001531100000000, 0.0011055900000000 ] - [ -0.0010122500000000, 0.0001833200000000, 0.0016353900000000 ] - [ -0.0001138400000000, -0.0001559700000000, 0.0007360900000000 ] - [ 0.0005064500000000, -0.0009241600000000, 0.0019792100000000 ] - [ -0.0008419000000000, -0.0003202500000000, 0.0016915200000000 ] - [ -0.0001026100000000, 0.0005449900000000, 0.0008731900000000 ] - [ 0.0003823500000000, 0.0002118200000000, 0.0004128000000000 ] - [ 0.0043874000000000, -0.0005068300000000, -0.0132534600000000 ] - [ 0.0003094800000000, -0.0001100400000000, 0.0011900300000000 ] - [ 0.0017599800000000, -0.0003688100000000, -0.0021650000000000 ] - [ -0.0001108900000000, 0.0002595700000000, 0.0010672800000000 ] - [ 0.0000000000000000, 0.0649169400000000, 0.1128404700000000 ] - [ 0.0000000000000000, -0.0009975200000000, -0.0019165300000000 ] - [ 0.0000000000000000, 0.0041999700000000, 0.0041407400000000 ] - [ 0.0000000000000000, -0.0011413700000000, -0.0017577400000000 ] - [ 0.0028077900000000, -0.0027547300000000, 0.0037968100000000 ] - [ 0.0010083100000000, 0.0006038200000000, -0.0017904000000000 ] - [ -0.0028077900000000, -0.0027547300000000, 0.0037968100000000 ] - [ -0.0010083100000000, 0.0006038200000000, -0.0017904000000000 ] - [ -0.0098062900000000, -0.0023280300000000, 0.0120770600000000 ] - [ 0.0008595700000000, 0.0004952500000000, -0.0018483900000000 ] - [ 0.0098062900000000, -0.0023280300000000, 0.0120770600000000 ] - [ -0.0008595700000000, 0.0004952500000000, -0.0018483900000000 ] - [ 0.0000000000000000, -0.0011986900000000, 0.0000872800000000 ] - [ 0.0000000000000000, -0.0008809700000000, -0.0015868900000000 ] - [ 0.0000000000000000, -0.0114636500000000, -0.0138985600000000 ] - [ 0.0000000000000000, -0.0002793000000000, -0.0016685700000000 ] - [ -0.0015980700000000, -0.0009904200000000, 0.0017437600000000 ] - [ 0.0005117100000000, 0.0001990300000000, -0.0015926700000000 ] - [ 0.0015980700000000, -0.0009904200000000, 0.0017437600000000 ] - [ -0.0005117100000000, 0.0001990300000000, -0.0015926700000000 ] - [ -0.0050712800000000, -0.0003630500000000, -0.0005113100000000 ] - [ 0.0011963300000000, 0.0006948900000000, -0.0022452400000000 ] - [ 0.0050712800000000, -0.0003630500000000, -0.0005113100000000 ] - [ -0.0011963300000000, 0.0006948900000000, -0.0022452400000000 ] - [ 0.0000000000000000, -0.0008185500000000, 0.0000717500000000 ] - [ 0.0000000000000000, -0.0011541800000000, -0.0015979800000000 ] - [ 0.0000000000000000, -0.0043309200000000, -0.0002873900000000 ] - [ 0.0000000000000000, -0.0007874700000000, -0.0012763600000000 ] - [ 0.0117535800000000, -0.0032667400000000, -0.0084341900000000 ] - [ 0.0008103500000000, 0.0007405900000000, -0.0018344600000000 ] - [ -0.0117535800000000, -0.0032667400000000, -0.0084341900000000 ] - [ -0.0008103500000000, 0.0007405900000000, -0.0018344600000000 ] - [ -0.0000977300000000, 0.0015358900000000, -0.0005212300000000 ] - [ 0.0018449000000000, 0.0004856100000000, -0.0022546500000000 ] - [ 0.0000977300000000, 0.0015358900000000, -0.0005212300000000 ] - [ -0.0018449000000000, 0.0004856100000000, -0.0022546500000000 ] - [ 0.0000000000000000, -0.0006342400000000, 0.0026669500000000 ] - [ 0.0000000000000000, 0.0076453000000000, 0.0047189700000000 ] - [ 0.0000000000000000, -0.0387813600000000, -0.0625551600000000 ] - [ 0.0000000000000000, -0.0003810900000000, 0.0041898100000000 ] - [ 0.0000000000000000, 0.0003050000000000, -0.0054905200000000 ] - [ 0.0000000000000000, -0.0003903400000000, 0.0042445200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001422800000000, 0.0001432700000000, 0.0002554200000000 ] - [ -0.0012712300000000, 0.0077099300000000, -0.0072960700000000 ] - [ -0.0013062700000000, 0.0078902700000000, -0.0073083600000000 ] - [ -0.0001884200000000, 0.0003739900000000, 0.0001912700000000 ] - [ 0.0087492400000000, 0.0030025100000000, 0.0087058300000000 ] - [ 0.0001963400000000, -0.0003188900000000, -0.0007330600000000 ] - [ -0.0001717500000000, -0.0033820600000000, -0.0014323300000000 ] - [ -0.0002589300000000, -0.0004374100000000, 0.0004462700000000 ] - [ 0.0003971300000000, -0.0001752700000000, -0.0006714400000000 ] - [ 0.0089211900000000, 0.0031299200000000, 0.0086579700000000 ] - [ -0.0004851600000000, -0.0003515100000000, 0.0005111900000000 ] - [ -0.0004798500000000, -0.0032872600000000, -0.0013272500000000 ] - [ 0.0010784000000000, -0.0189843700000000, -0.0049667200000000 ] - [ -0.0000335400000000, -0.0000358200000000, 0.0000718100000000 ] - [ 0.0001963400000000, 0.0003188900000000, 0.0007330600000000 ] - [ 0.0087492400000000, -0.0030025100000000, -0.0087058300000000 ] - [ -0.0001884200000000, -0.0003739900000000, -0.0001912700000000 ] - [ -0.0013062700000000, -0.0078902700000000, 0.0073083600000000 ] - [ -0.0002589300000000, 0.0004374100000000, -0.0004462700000000 ] - [ -0.0001717500000000, 0.0033820600000000, 0.0014323300000000 ] - [ 0.0010784000000000, 0.0189843700000000, 0.0049667200000000 ] - [ -0.0000335400000000, 0.0000358200000000, -0.0000718100000000 ] - [ 0.0336507500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000746200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0089211900000000, -0.0031299200000000, -0.0086579700000000 ] - [ 0.0003971300000000, 0.0001752700000000, 0.0006714400000000 ] - [ 0.0011749700000000, -0.0188834200000000, -0.0049173600000000 ] - [ -0.0000354100000000, -0.0000734300000000, 0.0000683600000000 ] - [ 0.0011749700000000, 0.0188834200000000, 0.0049173600000000 ] - [ -0.0000354100000000, 0.0000734300000000, -0.0000683600000000 ] - [ 0.0341939700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000458300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012712300000000, -0.0077099300000000, 0.0072960700000000 ] - [ -0.0001422800000000, -0.0001432700000000, -0.0002554200000000 ] - [ -0.0004798500000000, 0.0032872600000000, 0.0013272500000000 ] - [ -0.0004851600000000, 0.0003515100000000, -0.0005111900000000 ] - [ 0.0021205800000000, 0.0000155400000000, -0.0000652300000000 ] - [ 0.0000200800000000, 0.0000048900000000, -0.0000940900000000 ] - [ 0.0000200800000000, -0.0000048900000000, 0.0000940900000000 ] - [ 0.0021205800000000, -0.0000155400000000, 0.0000652300000000 ] - [ -0.0050236500000000, -0.0029018100000000, 0.0066748000000000 ] - [ -0.0031027700000000, -0.0029980300000000, -0.0004797200000000 ] - [ -0.0050919600000000, 0.0029618400000000, -0.0065875500000000 ] - [ -0.0031204200000000, 0.0030431700000000, 0.0006276000000000 ] - [ -0.0031204200000000, -0.0030431700000000, -0.0006276000000000 ] - [ -0.0050919600000000, -0.0029618400000000, 0.0065875500000000 ] - [ -0.0031027700000000, 0.0029980300000000, 0.0004797200000000 ] - [ -0.0050236500000000, 0.0029018100000000, -0.0066748000000000 ] - [ -0.0005269700000000, 0.0000306400000000, -0.0000475300000000 ] - [ -0.0134824700000000, 0.0001122800000000, 0.0000230300000000 ] - [ 0.0002546100000000, -0.0000185500000000, 0.0000697100000000 ] - [ 0.0349743200000000, -0.0000393400000000, 0.0000871500000000 ] - [ 0.0002638400000000, 0.0000085300000000, -0.0002617100000000 ] - [ 0.0865547600000000, 0.0299710100000000, -0.0341564300000000 ] - [ 0.0002222100000000, 0.0000214300000000, 0.0003999500000000 ] - [ 0.0836307500000000, -0.0279118500000000, 0.0318994500000000 ] - [ 0.0001714500000000, 0.0004010100000000, -0.0003775900000000 ] - [ 0.0012737700000000, 0.0085099000000000, 0.0002352600000000 ] - [ 0.0002350900000000, -0.0004424200000000, 0.0002859600000000 ] - [ 0.0012928200000000, -0.0085381800000000, -0.0003379800000000 ] - [ 0.0349743200000000, 0.0000393400000000, -0.0000871500000000 ] - [ 0.0002546100000000, 0.0000185500000000, -0.0000697100000000 ] - [ -0.0134824700000000, -0.0001122800000000, -0.0000230300000000 ] - [ -0.0005269700000000, -0.0000306400000000, 0.0000475300000000 ] - [ 0.0012928200000000, 0.0085381800000000, 0.0003379800000000 ] - [ 0.0002350900000000, 0.0004424200000000, -0.0002859600000000 ] - [ 0.0012737700000000, -0.0085099000000000, -0.0002352600000000 ] - [ 0.0001714500000000, -0.0004010100000000, 0.0003775900000000 ] - [ 0.0836307500000000, 0.0279118500000000, -0.0318994500000000 ] - [ 0.0002222100000000, -0.0000214300000000, -0.0003999500000000 ] - [ 0.0865547600000000, -0.0299710100000000, 0.0341564300000000 ] - [ 0.0002638400000000, -0.0000085300000000, 0.0002617100000000 ] - [ -0.4782135600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008423400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023525000000000, 0.0000780000000000, 0.0000339100000000 ] - [ 0.0063823800000000, 0.0000307700000000, 0.0000031900000000 ] - [ 0.0063823800000000, -0.0000307700000000, -0.0000031900000000 ] - [ 0.0023525000000000, -0.0000780000000000, -0.0000339100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001076800000000, -0.0003904200000000, 0.0024985900000000 ] - [ -0.0026451800000000, -0.0058781400000000, 0.0046268900000000 ] - [ -0.0026865600000000, -0.0057420800000000, 0.0045542100000000 ] - [ -0.0001338700000000, -0.0001876200000000, 0.0024376600000000 ] - [ 0.0063160700000000, 0.0005444100000000, 0.0045542100000000 ] - [ 0.0002294200000000, -0.0000221200000000, 0.0024376600000000 ] - [ -0.0036295100000000, 0.0051976700000000, 0.0045542100000000 ] - [ -0.0000955500000000, 0.0002097400000000, 0.0024376600000000 ] - [ 0.0003919500000000, 0.0001019600000000, 0.0024985900000000 ] - [ 0.0064132100000000, 0.0006482800000000, 0.0046268900000000 ] - [ -0.0002842700000000, 0.0002884600000000, 0.0024985900000000 ] - [ -0.0037680300000000, 0.0052298600000000, 0.0046268900000000 ] - [ -0.0038760200000000, -0.0021618800000000, -0.0146005300000000 ] - [ -0.0006250100000000, -0.0003188500000000, 0.0025979600000000 ] - [ -0.0003919500000000, 0.0001019600000000, 0.0024985900000000 ] - [ -0.0064132100000000, 0.0006482800000000, 0.0046268900000000 ] - [ 0.0001076800000000, -0.0003904200000000, 0.0024985900000000 ] - [ 0.0026451800000000, -0.0058781400000000, 0.0046268900000000 ] - [ 0.0002842700000000, 0.0002884600000000, 0.0024985900000000 ] - [ 0.0037680300000000, 0.0052298600000000, 0.0046268900000000 ] - [ 0.0038102500000000, -0.0022758000000000, -0.0146005300000000 ] - [ 0.0005886400000000, -0.0003818500000000, 0.0025979600000000 ] - [ 0.0000657700000000, 0.0044376700000000, -0.0146005300000000 ] - [ 0.0000363800000000, 0.0007007000000000, 0.0025979600000000 ] - [ -0.0063160700000000, 0.0005444100000000, 0.0045542100000000 ] - [ -0.0002294200000000, -0.0000221200000000, 0.0024376600000000 ] - [ -0.0038102500000000, -0.0022758000000000, -0.0146005300000000 ] - [ -0.0005886400000000, -0.0003818500000000, 0.0025979600000000 ] - [ 0.0038760200000000, -0.0021618800000000, -0.0146005300000000 ] - [ 0.0006250100000000, -0.0003188500000000, 0.0025979600000000 ] - [ -0.0000657700000000, 0.0044376700000000, -0.0146005300000000 ] - [ -0.0000363800000000, 0.0007007000000000, 0.0025979600000000 ] - [ 0.0026865600000000, -0.0057420800000000, 0.0045542100000000 ] - [ 0.0001338700000000, -0.0001876200000000, 0.0024376600000000 ] - [ 0.0036295100000000, 0.0051976700000000, 0.0045542100000000 ] - [ 0.0000955500000000, 0.0002097400000000, 0.0024376600000000 ] - [ 0.0000000000000000, 0.0028790500000000, -0.0027446400000000 ] - [ 0.0000000000000000, -0.0035339400000000, -0.0048107800000000 ] - [ 0.0000000000000000, -0.0035331200000000, -0.0046403200000000 ] - [ 0.0000000000000000, 0.0028226200000000, -0.0026048000000000 ] - [ 0.0030597700000000, 0.0017665600000000, -0.0046403200000000 ] - [ -0.0024444600000000, -0.0014113100000000, -0.0026048000000000 ] - [ -0.0030597700000000, 0.0017665600000000, -0.0046403200000000 ] - [ 0.0024444600000000, -0.0014113100000000, -0.0026048000000000 ] - [ -0.0024933300000000, -0.0014395200000000, -0.0027446400000000 ] - [ 0.0030604900000000, 0.0017669700000000, -0.0048107800000000 ] - [ 0.0024933300000000, -0.0014395200000000, -0.0027446400000000 ] - [ -0.0030604900000000, 0.0017669700000000, -0.0048107800000000 ] - [ 0.0000000000000000, -0.0028584800000000, -0.0043197000000000 ] - [ 0.0000000000000000, -0.0018491900000000, 0.0054344600000000 ] - [ 0.0000000000000000, -0.0023309700000000, -0.0041139200000000 ] - [ 0.0000000000000000, 0.0491404800000000, 0.0622167300000000 ] - [ 0.0020186800000000, 0.0011654900000000, -0.0041139200000000 ] - [ -0.0425569100000000, -0.0245702400000000, 0.0622167300000000 ] - [ -0.0020186800000000, 0.0011654900000000, -0.0041139200000000 ] - [ 0.0425569100000000, -0.0245702400000000, 0.0622167300000000 ] - [ 0.0024755200000000, 0.0014292400000000, -0.0043197000000000 ] - [ 0.0016014500000000, 0.0009246000000000, 0.0054344600000000 ] - [ -0.0024755200000000, 0.0014292400000000, -0.0043197000000000 ] - [ -0.0016014500000000, 0.0009246000000000, 0.0054344600000000 ] - [ 0.0000000000000000, 0.0510110100000000, 0.0624783700000000 ] - [ 0.0000000000000000, -0.0023392500000000, -0.0042786100000000 ] - [ 0.0000000000000000, -0.0018186500000000, 0.0056022600000000 ] - [ 0.0000000000000000, -0.0028447600000000, -0.0041864800000000 ] - [ 0.0015750000000000, 0.0009093200000000, 0.0056022600000000 ] - [ 0.0024636300000000, 0.0014223800000000, -0.0041864800000000 ] - [ -0.0015750000000000, 0.0009093200000000, 0.0056022600000000 ] - [ -0.0024636300000000, 0.0014223800000000, -0.0041864800000000 ] - [ -0.0441768300000000, -0.0255055100000000, 0.0624783700000000 ] - [ 0.0020258500000000, 0.0011696200000000, -0.0042786100000000 ] - [ 0.0441768300000000, -0.0255055100000000, 0.0624783700000000 ] - [ -0.0020258500000000, 0.0011696200000000, -0.0042786100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3453754800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100393000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048461800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100623500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100481400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047145300000000 ]