# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6dabe495-9f20-4de2-8e09-11d363341e6a/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 NaSr3RuO6 / R-3c (167) / materials id 6233](https://mdr.nims.go.jp/datasets/fef4d433-76a9-4e99-bcd2-cdc12dd31817) ## 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-3c" number: 167 Hall_symbol: "-R 3 2\"c"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, 1 ]primitive_cell: lattice: - [ 4.769308206666671, 2.753561376666664, 3.826274163333330 ] # a - [ -4.769308203333328, 2.753561376666664, 3.826274163333330 ] # b - [ -0.000000003333328, -5.507122753333335, 3.826274163333330 ] # c points: - symbol: O # 1 coordinates: [ 0.777534390000000, 0.443385790000003, 0.578168530000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.443385790000000, 0.578168530000003, 0.777534390000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.578168530000000, 0.777534390000003, 0.443385790000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.921831470000000, 0.056614200000003, 0.722465610000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.056614200000000, 0.722465610000003, 0.921831470000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.722465610000000, 0.921831470000003, 0.056614200000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.222465620000000, 0.556614210000002, 0.421831470000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.556614210000000, 0.421831470000002, 0.222465620000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.421831470000000, 0.222465620000002, 0.556614210000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.078168530000000, 0.943385790000002, 0.277534380000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.277534380000000, 0.078168530000002, 0.943385790000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.943385790000000, 0.277534380000002, 0.078168530000000 ] mass: 15.999400 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.249999990000002, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.749999990000000, 0.750000000000000 ] mass: 22.989769 - symbol: Sr # 15 coordinates: [ 0.391129070000000, 0.750000000000002, 0.108870930000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.750000000000000, 0.108870930000002, 0.391129070000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.108870930000000, 0.391129070000002, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.608870930000000, 0.250000010000003, 0.891129070000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.250000000000000, 0.891129080000003, 0.608870930000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.891129070000000, 0.608870940000003, 0.250000000000000 ] mass: 87.620000 - symbol: Ru # 21 coordinates: [ 0.000000000000000, 0.999999990000001, 0.000000000000000 ] mass: 101.070000 - symbol: Ru # 22 coordinates: [ 0.500000000000000, 0.499999990000002, 0.500000000000000 ] mass: 101.070000 reciprocal_lattice: # without 2pi - [ 0.104837007487965, 0.060527674416213, 0.087116949571367 ] # a* - [ -0.104837007487965, 0.060527674543123, 0.087116949571367 ] # b* - [ 0.000000000000000, -0.121055348959336, 0.087116949571367 ] # c*unit_cell: lattice: - [ 9.538616409999999, -0.000000000000000, -0.000000000000000 ] # a - [ -4.769308200000000, 8.260684130000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 11.478822490000001 ] # c points: - symbol: O # 1 coordinates: [ 0.844504820000000, 0.354861040000000, 0.933029570000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.510356220000000, 0.155495180000000, 0.933029570000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.645138960000000, 0.489643780000000, 0.933029570000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.021527710000000, 0.177838150000000, 0.900303760000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.156310440000000, 0.978472290000000, 0.900303760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.822161850000000, 0.843689560000000, 0.900303760000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.488828520000000, 0.311805630000000, 0.733637100000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.822977110000000, 0.511171480000000, 0.733637100000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.688194370000000, 0.177022890000000, 0.733637100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.311805630000000, 0.488828520000000, 0.766362900000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.511171480000000, 0.822977110000000, 0.766362900000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.177022890000000, 0.688194370000000, 0.766362900000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.511171480000000, 0.688194370000000, 0.266362900000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.177022890000000, 0.488828520000000, 0.266362900000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.311805630000000, 0.822977110000000, 0.266362900000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.688194370000000, 0.511171480000000, 0.233637100000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.822977110000000, 0.311805630000000, 0.233637100000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.488828520000000, 0.177022890000000, 0.233637100000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.155495180000000, 0.645138960000000, 0.066970430000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.489643780000000, 0.844504820000000, 0.066970430000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.354861040000000, 0.510356220000000, 0.066970430000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.978472290000000, 0.822161850000000, 0.099696240000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.177838150000000, 0.156310440000000, 0.099696240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.843689560000000, 0.021527710000000, 0.099696240000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.177838150000000, 0.021527710000000, 0.599696240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.843689560000000, 0.822161850000000, 0.599696240000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.978472290000000, 0.156310440000000, 0.599696240000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.354861040000000, 0.844504820000000, 0.566970430000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.489643780000000, 0.645138960000000, 0.566970430000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.155495180000000, 0.510356220000000, 0.566970430000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.822161850000000, 0.978472290000000, 0.400303760000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.156310440000000, 0.177838150000000, 0.400303760000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.021527710000000, 0.843689560000000, 0.400303760000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.645138960000000, 0.155495180000000, 0.433029570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.844504820000000, 0.489643780000000, 0.433029570000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.510356220000000, 0.354861040000000, 0.433029570000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 38 - symbol: Sr # 43 coordinates: [ 0.641129070000000, 0.641129070000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.000000000000000, 0.358870930000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 45 coordinates: [ 0.358870930000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.692204260000000, 0.025537600000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.333333330000000, 0.307795740000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.974462400000000, 0.666666670000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 49 coordinates: [ 0.307795740000000, 0.974462400000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 50 coordinates: [ 0.666666670000000, 0.692204260000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 51 coordinates: [ 0.025537600000000, 0.333333330000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 52 coordinates: [ 0.358870930000000, 0.358870930000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.641129070000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 54 coordinates: [ 0.641129070000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 55 coordinates: [ 0.974462400000000, 0.307795740000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 56 coordinates: [ 0.333333330000000, 0.025537600000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 57 coordinates: [ 0.692204260000000, 0.666666670000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 58 coordinates: [ 0.025537600000000, 0.692204260000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 59 coordinates: [ 0.666666670000000, 0.974462400000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 60 coordinates: [ 0.307795740000000, 0.333333330000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 48 - symbol: Ru # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 101.070000 reduced_to: 62 - symbol: Ru # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 101.070000 reduced_to: 62 - symbol: Ru # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 62supercell: lattice: - [ 9.538616409999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.769308200000000, 8.260684130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.478822490000001 ] # c points: - symbol: O # 1 coordinates: [ 0.844504820000000, 0.354861040000000, 0.933029570000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.510356220000000, 0.155495180000000, 0.933029570000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.645138960000000, 0.489643780000000, 0.933029570000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.021527710000000, 0.177838150000000, 0.900303760000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.156310440000000, 0.978472290000000, 0.900303760000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.822161850000000, 0.843689560000000, 0.900303760000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.488828520000000, 0.311805630000000, 0.733637100000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.822977110000000, 0.511171480000000, 0.733637100000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.688194370000000, 0.177022890000000, 0.733637100000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.311805630000000, 0.488828520000000, 0.766362900000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.511171480000000, 0.822977110000000, 0.766362900000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.177022890000000, 0.688194370000000, 0.766362900000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.511171480000000, 0.688194370000000, 0.266362900000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.177022890000000, 0.488828520000000, 0.266362900000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.311805630000000, 0.822977110000000, 0.266362900000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.688194370000000, 0.511171480000000, 0.233637100000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.822977110000000, 0.311805630000000, 0.233637100000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.488828520000000, 0.177022890000000, 0.233637100000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.155495180000000, 0.645138960000000, 0.066970430000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 20 coordinates: [ 0.489643780000000, 0.844504820000000, 0.066970430000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 21 coordinates: [ 0.354861040000000, 0.510356220000000, 0.066970430000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 22 coordinates: [ 0.978472290000000, 0.822161850000000, 0.099696240000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 23 coordinates: [ 0.177838150000000, 0.156310440000000, 0.099696240000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 24 coordinates: [ 0.843689560000000, 0.021527710000000, 0.099696240000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 25 coordinates: [ 0.177838150000000, 0.021527710000000, 0.599696240000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.843689560000000, 0.822161850000000, 0.599696240000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.978472290000000, 0.156310440000000, 0.599696240000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.354861040000000, 0.844504820000000, 0.566970430000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.489643780000000, 0.645138960000000, 0.566970430000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.155495180000000, 0.510356220000000, 0.566970430000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.822161850000000, 0.978472290000000, 0.400303760000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.156310440000000, 0.177838150000000, 0.400303760000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.021527710000000, 0.843689560000000, 0.400303760000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.645138960000000, 0.155495180000000, 0.433029570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.844504820000000, 0.489643780000000, 0.433029570000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.510356220000000, 0.354861040000000, 0.433029570000000 ] mass: 15.999400 reduced_to: 12 - symbol: Na # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 38 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 38 - symbol: Sr # 43 coordinates: [ 0.641129070000000, 0.641129070000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 44 coordinates: [ 0.000000000000000, 0.358870930000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 45 coordinates: [ 0.358870930000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 46 coordinates: [ 0.692204260000000, 0.025537600000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 47 coordinates: [ 0.333333330000000, 0.307795740000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 48 coordinates: [ 0.974462400000000, 0.666666670000000, 0.916666670000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 49 coordinates: [ 0.307795740000000, 0.974462400000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 50 coordinates: [ 0.666666670000000, 0.692204260000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 51 coordinates: [ 0.025537600000000, 0.333333330000000, 0.083333330000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 52 coordinates: [ 0.358870930000000, 0.358870930000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.641129070000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 54 coordinates: [ 0.641129070000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 48 - symbol: Sr # 55 coordinates: [ 0.974462400000000, 0.307795740000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 43 - symbol: Sr # 56 coordinates: [ 0.333333330000000, 0.025537600000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 44 - symbol: Sr # 57 coordinates: [ 0.692204260000000, 0.666666670000000, 0.416666670000000 ] mass: 87.620000 reduced_to: 45 - symbol: Sr # 58 coordinates: [ 0.025537600000000, 0.692204260000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 46 - symbol: Sr # 59 coordinates: [ 0.666666670000000, 0.974462400000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 47 - symbol: Sr # 60 coordinates: [ 0.307795740000000, 0.333333330000000, 0.583333330000000 ] mass: 87.620000 reduced_to: 48 - symbol: Ru # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 101.070000 reduced_to: 62 - symbol: Ru # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 101.070000 reduced_to: 62 - symbol: Ru # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 101.070000 reduced_to: 61 - symbol: Ru # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 101.070000 reduced_to: 62displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1179024300000000, -0.0014395600000000, -0.0326775700000000 ] - [ 0.0081183700000000, 0.0072191300000000, 0.0023835500000000 ] - [ 0.0114475500000000, -0.0052720000000000, 0.0018161900000000 ] - [ 0.0143767800000000, -0.0135682600000000, 0.0034688900000000 ] - [ 0.0003523600000000, 0.0003798800000000, 0.0009260900000000 ] - [ -0.0002475800000000, -0.0011464400000000, 0.0002908700000000 ] - [ 0.0000907900000000, 0.0011317900000000, 0.0029894700000000 ] - [ -0.0034049100000000, -0.0026073500000000, 0.0029425400000000 ] - [ -0.0055700600000000, 0.0013887200000000, 0.0010980800000000 ] - [ 0.0012105800000000, 0.0018564100000000, -0.0010977300000000 ] - [ -0.0002381100000000, -0.0005508700000000, -0.0008718300000000 ] - [ 0.0028632600000000, 0.0025588600000000, -0.0036202600000000 ] - [ 0.0007785900000000, 0.0003858900000000, -0.0000182700000000 ] - [ 0.0013543400000000, 0.0029405100000000, 0.0019683600000000 ] - [ 0.0003332700000000, 0.0002180400000000, 0.0001291100000000 ] - [ -0.0005205700000000, 0.0000846200000000, -0.0000849800000000 ] - [ -0.0031585500000000, -0.0000384700000000, 0.0039396900000000 ] - [ -0.0005355100000000, -0.0002105500000000, -0.0003790400000000 ] - [ 0.0053388400000000, 0.0060996500000000, 0.0058386700000000 ] - [ 0.0001317400000000, -0.0002239500000000, 0.0010531100000000 ] - [ 0.0020587700000000, 0.0013746700000000, 0.0007489600000000 ] - [ -0.0002379300000000, 0.0009406600000000, -0.0001075500000000 ] - [ 0.0018708600000000, -0.0017292000000000, -0.0003969200000000 ] - [ 0.0028253000000000, -0.0032086200000000, -0.0007340400000000 ] - [ 0.0007545600000000, 0.0002235400000000, -0.0000470500000000 ] - [ -0.0003982200000000, 0.0002278800000000, -0.0001796600000000 ] - [ 0.0015452800000000, -0.0028449600000000, -0.0029641300000000 ] - [ 0.0004622300000000, -0.0004280500000000, 0.0004982500000000 ] - [ -0.0006032800000000, 0.0001626000000000, 0.0004326300000000 ] - [ 0.0010715300000000, 0.0019846100000000, -0.0015631500000000 ] - [ -0.0003440800000000, -0.0003566900000000, -0.0005408200000000 ] - [ -0.0004592600000000, 0.0001211000000000, 0.0003948000000000 ] - [ -0.0004526000000000, -0.0001132300000000, 0.0001050900000000 ] - [ -0.0001335900000000, 0.0002015400000000, 0.0000321400000000 ] - [ -0.0003943500000000, -0.0002733000000000, -0.0001749000000000 ] - [ 0.0002048400000000, 0.0001797100000000, -0.0009112200000000 ] - [ -0.0003023500000000, -0.0001401900000000, 0.0011117700000000 ] - [ 0.0098501800000000, 0.0008805700000000, -0.0070938900000000 ] - [ -0.0012426500000000, -0.0012566200000000, 0.0004498000000000 ] - [ -0.0000980400000000, -0.0000980900000000, -0.0003929100000000 ] - [ -0.0001608400000000, 0.0003475600000000, 0.0002002400000000 ] - [ -0.0002503700000000, 0.0002530300000000, -0.0001023300000000 ] - [ 0.0003200000000000, -0.0004991800000000, -0.0006420200000000 ] - [ 0.0002376600000000, -0.0006647200000000, 0.0041276500000000 ] - [ 0.0000863900000000, 0.0006267000000000, -0.0007162800000000 ] - [ 0.0033347900000000, 0.0079959400000000, 0.0005829500000000 ] - [ -0.0020912900000000, -0.0000016600000000, -0.0003319100000000 ] - [ 0.0054770100000000, -0.0106349000000000, 0.0005075400000000 ] - [ 0.0001227800000000, -0.0012427500000000, 0.0008357800000000 ] - [ -0.0006543000000000, 0.0008055700000000, 0.0006472300000000 ] - [ 0.0034384100000000, -0.0001480900000000, -0.0013115000000000 ] - [ -0.0011459100000000, -0.0001423300000000, -0.0003639000000000 ] - [ 0.0011374900000000, -0.0008267800000000, -0.0010663900000000 ] - [ 0.0002384800000000, 0.0001437700000000, -0.0004090900000000 ] - [ 0.0003915100000000, 0.0001178600000000, -0.0002175000000000 ] - [ -0.0001615500000000, 0.0000074200000000, 0.0001269900000000 ] - [ 0.0001941200000000, 0.0003739400000000, 0.0000596000000000 ] - [ 0.0001298200000000, -0.0001216900000000, 0.0004542900000000 ] - [ 0.0004010300000000, 0.0006590400000000, 0.0002110400000000 ] - [ 0.0003711700000000, -0.0004478400000000, 0.0006538100000000 ] - [ 0.0022906500000000, 0.0000054700000000, 0.0002756900000000 ] - [ 0.0662440800000000, 0.0043330000000000, 0.0216294200000000 ] - [ -0.0021919000000000, -0.0012127600000000, 0.0015597900000000 ] - [ -0.0058387100000000, -0.0018795700000000, -0.0027379900000000 ] - [ -0.0029749900000000, 0.0069167800000000, -0.0035802900000000 ] - [ 0.0002584900000000, 0.0001822200000000, 0.0008451000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1205949800000000, 0.0019779900000000, 0.0345704200000000 ] - [ -0.0082949800000000, -0.0074449300000000, -0.0023768100000000 ] - [ -0.0117707800000000, 0.0054644900000000, -0.0018111700000000 ] - [ -0.0143883200000000, 0.0136481600000000, -0.0036295700000000 ] - [ -0.0001378100000000, -0.0004710200000000, -0.0010881200000000 ] - [ 0.0001153400000000, 0.0009985900000000, -0.0004438300000000 ] - [ -0.0000095000000000, -0.0011285000000000, -0.0028968300000000 ] - [ 0.0034575900000000, 0.0025939500000000, -0.0029256800000000 ] - [ 0.0056089700000000, -0.0013194700000000, -0.0010306600000000 ] - [ -0.0011953300000000, -0.0018889200000000, 0.0011041500000000 ] - [ 0.0002662600000000, 0.0006176000000000, 0.0009356300000000 ] - [ -0.0029539300000000, -0.0025540200000000, 0.0036767200000000 ] - [ -0.0008636800000000, -0.0003842000000000, -0.0000335600000000 ] - [ -0.0013117700000000, -0.0028305300000000, -0.0020160300000000 ] - [ -0.0002889100000000, -0.0003005500000000, -0.0001941400000000 ] - [ 0.0004831100000000, 0.0000302700000000, -0.0000112900000000 ] - [ 0.0033240400000000, 0.0000213800000000, -0.0041221600000000 ] - [ 0.0004719900000000, 0.0000961400000000, 0.0002881400000000 ] - [ -0.0053265800000000, -0.0061121500000000, -0.0057838900000000 ] - [ -0.0001613200000000, 0.0001742600000000, -0.0010003500000000 ] - [ -0.0021295500000000, -0.0012735200000000, -0.0006566800000000 ] - [ 0.0003329200000000, -0.0011569700000000, 0.0002148400000000 ] - [ -0.0017443100000000, 0.0018909900000000, 0.0005337300000000 ] - [ -0.0030641500000000, 0.0032388900000000, 0.0008754500000000 ] - [ -0.0009005100000000, -0.0002255100000000, -0.0000892500000000 ] - [ 0.0004684000000000, -0.0000963600000000, 0.0000439600000000 ] - [ -0.0014558900000000, 0.0027219400000000, 0.0028230400000000 ] - [ -0.0004740900000000, 0.0004773900000000, -0.0005173700000000 ] - [ 0.0006820600000000, -0.0001885700000000, -0.0004724500000000 ] - [ -0.0011198100000000, -0.0020254100000000, 0.0015381800000000 ] - [ 0.0005098400000000, 0.0003706200000000, 0.0006713000000000 ] - [ 0.0003873000000000, -0.0002705800000000, -0.0002699800000000 ] - [ 0.0003703200000000, 0.0002597000000000, 0.0000245000000000 ] - [ 0.0001746800000000, -0.0003154800000000, 0.0000512200000000 ] - [ 0.0004790100000000, 0.0003721800000000, 0.0002671000000000 ] - [ -0.0003450900000000, -0.0001562900000000, 0.0010300700000000 ] - [ 0.0003146400000000, 0.0001517800000000, -0.0013652600000000 ] - [ -0.0101581600000000, -0.0009282400000000, 0.0076601500000000 ] - [ 0.0012362900000000, 0.0012507200000000, -0.0006046700000000 ] - [ 0.0001022300000000, 0.0000906900000000, 0.0005469100000000 ] - [ 0.0001599000000000, -0.0003374000000000, -0.0006032800000000 ] - [ 0.0002524000000000, -0.0002624100000000, 0.0005040800000000 ] - [ -0.0004171100000000, 0.0005767800000000, 0.0007205700000000 ] - [ 0.0000694800000000, 0.0007417500000000, -0.0044275100000000 ] - [ -0.0000949600000000, -0.0007590100000000, 0.0008126800000000 ] - [ -0.0030478700000000, -0.0082272700000000, -0.0005365900000000 ] - [ 0.0019177800000000, -0.0002134000000000, 0.0004267600000000 ] - [ -0.0055373100000000, 0.0110774300000000, -0.0004626100000000 ] - [ -0.0004148100000000, 0.0014090400000000, -0.0009338300000000 ] - [ 0.0009098800000000, -0.0006335700000000, -0.0007335500000000 ] - [ -0.0028692900000000, -0.0002388900000000, 0.0017706900000000 ] - [ 0.0013757000000000, 0.0000278400000000, 0.0003547700000000 ] - [ -0.0013417100000000, 0.0006880000000000, 0.0010861600000000 ] - [ -0.0002549700000000, 0.0001038100000000, 0.0004062500000000 ] - [ -0.0006990500000000, 0.0000892200000000, 0.0001081500000000 ] - [ 0.0004889200000000, 0.0001648900000000, -0.0002347100000000 ] - [ -0.0002221400000000, -0.0007443600000000, -0.0001522500000000 ] - [ 0.0000498800000000, -0.0001076500000000, -0.0004091100000000 ] - [ -0.0006770100000000, -0.0007172600000000, -0.0001700200000000 ] - [ -0.0002905400000000, 0.0007326200000000, -0.0006219000000000 ] - [ -0.0023523700000000, -0.0000019100000000, -0.0002176400000000 ] - [ -0.0690172200000000, -0.0047140100000000, -0.0241082200000000 ] - [ 0.0021936000000000, 0.0011812200000000, -0.0015677700000000 ] - [ 0.0058752400000000, 0.0018392700000000, 0.0027157300000000 ] - [ 0.0029217500000000, -0.0068608800000000, 0.0035904600000000 ] - [ -0.0002636800000000, -0.0001903900000000, -0.0008330400000000 ]- atom: 1 displacement: [ -0.0049999999951676, 0.0086602540406344, 0.0000000000000000 ] forces: - [ 0.0581381300000000, -0.0483066900000000, 0.0138568300000000 ] - [ 0.0055042800000000, -0.0016790600000000, 0.0014611000000000 ] - [ -0.0137335800000000, 0.0015565000000000, -0.0029597900000000 ] - [ -0.0126879700000000, 0.0093146200000000, -0.0023427300000000 ] - [ -0.0004131000000000, 0.0031894100000000, 0.0000407800000000 ] - [ -0.0020753900000000, 0.0020734300000000, -0.0001084500000000 ] - [ 0.0010620000000000, -0.0044741600000000, -0.0010357200000000 ] - [ -0.0036826100000000, 0.0001377000000000, -0.0076331900000000 ] - [ 0.0069661400000000, 0.0002124600000000, 0.0069013400000000 ] - [ -0.0004933600000000, -0.0006672500000000, 0.0003757000000000 ] - [ 0.0009175200000000, 0.0023600700000000, 0.0022962100000000 ] - [ 0.0012819700000000, -0.0002155200000000, -0.0011603700000000 ] - [ -0.0002526700000000, -0.0003516800000000, -0.0001385800000000 ] - [ -0.0005364500000000, -0.0015689000000000, -0.0010495800000000 ] - [ 0.0004354700000000, -0.0002953300000000, -0.0003612000000000 ] - [ 0.0002359600000000, -0.0003955600000000, 0.0008609100000000 ] - [ 0.0016936100000000, -0.0006971200000000, -0.0026257900000000 ] - [ 0.0001349300000000, -0.0002698300000000, -0.0003014600000000 ] - [ 0.0026477800000000, -0.0004006300000000, 0.0017618000000000 ] - [ 0.0008303000000000, 0.0019963400000000, -0.0021126600000000 ] - [ -0.0010218300000000, -0.0003706300000000, 0.0003764400000000 ] - [ -0.0004735000000000, 0.0010123800000000, 0.0007511900000000 ] - [ -0.0011283200000000, 0.0012016800000000, 0.0001395300000000 ] - [ -0.0037428500000000, 0.0026771100000000, -0.0001773900000000 ] - [ -0.0000845900000000, -0.0002566200000000, 0.0001423700000000 ] - [ 0.0000283100000000, 0.0004444200000000, -0.0005183000000000 ] - [ -0.0007914000000000, 0.0010889900000000, 0.0012595600000000 ] - [ 0.0000033200000000, 0.0006193800000000, -0.0002689800000000 ] - [ 0.0002283000000000, -0.0000281000000000, -0.0002643800000000 ] - [ -0.0007477900000000, -0.0010049500000000, 0.0005138000000000 ] - [ -0.0000968400000000, -0.0000014800000000, 0.0001125100000000 ] - [ -0.0000119100000000, -0.0004402600000000, -0.0003004900000000 ] - [ 0.0004248800000000, -0.0002402800000000, -0.0001665600000000 ] - [ 0.0000375800000000, -0.0002157100000000, 0.0001885100000000 ] - [ 0.0002196000000000, -0.0000012400000000, -0.0002387200000000 ] - [ -0.0003306700000000, 0.0000837700000000, 0.0003333500000000 ] - [ 0.0000563300000000, 0.0006742200000000, -0.0006126500000000 ] - [ -0.0042802900000000, 0.0021192400000000, 0.0031774200000000 ] - [ -0.0001455000000000, 0.0000360600000000, -0.0003380600000000 ] - [ -0.0000196900000000, -0.0000548100000000, 0.0003400000000000 ] - [ 0.0001256700000000, -0.0002713700000000, -0.0002097300000000 ] - [ 0.0003189200000000, -0.0003021000000000, 0.0001583900000000 ] - [ 0.0009396800000000, -0.0006047000000000, 0.0008790600000000 ] - [ -0.0002252300000000, 0.0040320000000000, -0.0012602200000000 ] - [ -0.0011877300000000, -0.0016978500000000, -0.0004443800000000 ] - [ -0.0008387800000000, -0.0050178400000000, -0.0005502400000000 ] - [ 0.0009227300000000, 0.0007250300000000, -0.0000246800000000 ] - [ -0.0034573100000000, 0.0100242600000000, -0.0015614400000000 ] - [ -0.0011207800000000, -0.0003391300000000, -0.0000090000000000 ] - [ 0.0014862700000000, -0.0012273700000000, -0.0010392600000000 ] - [ -0.0019428800000000, 0.0048282800000000, 0.0006507200000000 ] - [ 0.0007513800000000, -0.0001950400000000, 0.0002623500000000 ] - [ -0.0008651100000000, 0.0000427000000000, -0.0006230600000000 ] - [ -0.0000885600000000, -0.0002737700000000, 0.0008299500000000 ] - [ -0.0001949900000000, 0.0001353800000000, 0.0001445400000000 ] - [ -0.0000295400000000, 0.0000470700000000, -0.0001029200000000 ] - [ 0.0001119200000000, -0.0003300800000000, 0.0000031100000000 ] - [ -0.0003304100000000, -0.0004334500000000, 0.0006178600000000 ] - [ 0.0002252000000000, -0.0008945700000000, -0.0008181400000000 ] - [ -0.0001611200000000, 0.0005841800000000, 0.0000671100000000 ] - [ -0.0012733800000000, 0.0006693100000000, 0.0001961300000000 ] - [ -0.0314305000000000, 0.0275506200000000, -0.0105968500000000 ] - [ -0.0009743600000000, -0.0004728300000000, 0.0002542700000000 ] - [ -0.0001276700000000, 0.0003657400000000, 0.0002098300000000 ] - [ 0.0049636500000000, -0.0062866100000000, 0.0026294700000000 ] - [ 0.0003068100000000, 0.0004801900000000, 0.0001627900000000 ]- atom: 1 displacement: [ 0.0049999999951676, -0.0086602540406344, 0.0000000000000000 ] forces: - [ -0.0581414000000000, 0.0481850000000000, -0.0136548600000000 ] - [ -0.0053424700000000, 0.0019350600000000, -0.0016507000000000 ] - [ 0.0135499100000000, -0.0016706000000000, 0.0027843000000000 ] - [ 0.0127196400000000, -0.0091675600000000, 0.0021640200000000 ] - [ 0.0006296700000000, -0.0031802100000000, -0.0001614200000000 ] - [ 0.0019589800000000, -0.0022534300000000, -0.0000413400000000 ] - [ -0.0008381600000000, 0.0045330800000000, 0.0012259300000000 ] - [ 0.0035615200000000, -0.0003187600000000, 0.0076703500000000 ] - [ -0.0071602900000000, 0.0000067200000000, -0.0067445000000000 ] - [ 0.0005835700000000, 0.0004413000000000, -0.0002174400000000 ] - [ -0.0007925700000000, -0.0021807500000000, -0.0021579300000000 ] - [ -0.0015218700000000, 0.0002147100000000, 0.0013317000000000 ] - [ -0.0000236900000000, 0.0003083000000000, -0.0000695300000000 ] - [ 0.0006491800000000, 0.0018322100000000, 0.0008298100000000 ] - [ -0.0002611600000000, 0.0000483800000000, 0.0001370900000000 ] - [ -0.0003250700000000, 0.0006091900000000, -0.0010296200000000 ] - [ -0.0014452900000000, 0.0006766800000000, 0.0024306600000000 ] - [ -0.0002837400000000, 0.0000767700000000, 0.0001214200000000 ] - [ -0.0023913800000000, 0.0003752500000000, -0.0015587400000000 ] - [ -0.0009715400000000, -0.0022769000000000, 0.0023446400000000 ] - [ 0.0008584200000000, 0.0006235200000000, -0.0001368200000000 ] - [ 0.0005690800000000, -0.0012107000000000, -0.0006057100000000 ] - [ 0.0012657500000000, -0.0010111500000000, 0.0000129900000000 ] - [ 0.0035522000000000, -0.0026773000000000, 0.0003401600000000 ] - [ -0.0000344600000000, 0.0002522600000000, -0.0002222700000000 ] - [ 0.0000320500000000, -0.0003148300000000, 0.0004096800000000 ] - [ 0.0008468800000000, -0.0011758000000000, -0.0013425900000000 ] - [ -0.0001004200000000, -0.0003806400000000, 0.0000821300000000 ] - [ 0.0000245500000000, -0.0000113700000000, 0.0000935800000000 ] - [ 0.0006036900000000, 0.0008097000000000, -0.0006935100000000 ] - [ 0.0002216900000000, 0.0000022300000000, -0.0000154300000000 ] - [ -0.0000613000000000, 0.0003043000000000, 0.0003956000000000 ] - [ -0.0004947000000000, 0.0003528700000000, 0.0002524500000000 ] - [ 0.0000555500000000, -0.0000021900000000, -0.0000116800000000 ] - [ -0.0000829800000000, 0.0001860800000000, 0.0004125300000000 ] - [ 0.0000941800000000, -0.0000624400000000, -0.0001675400000000 ] - [ -0.0000561300000000, -0.0006649500000000, 0.0001187900000000 ] - [ 0.0042637100000000, -0.0021445400000000, -0.0026554300000000 ] - [ 0.0001517700000000, -0.0000276600000000, -0.0002815100000000 ] - [ 0.0000208200000000, 0.0000533800000000, 0.0002790600000000 ] - [ -0.0001245100000000, 0.0002748800000000, -0.0001748800000000 ] - [ -0.0003253900000000, 0.0002977600000000, 0.0002300000000000 ] - [ -0.0013906400000000, 0.0008819500000000, -0.0009750500000000 ] - [ 0.0007043000000000, -0.0037726300000000, 0.0011145600000000 ] - [ 0.0011784400000000, 0.0011196800000000, 0.0003111400000000 ] - [ 0.0013131900000000, 0.0044297700000000, 0.0005555300000000 ] - [ -0.0013424800000000, -0.0009825000000000, 0.0000603200000000 ] - [ 0.0033641700000000, -0.0088161300000000, 0.0015015200000000 ] - [ 0.0006196700000000, 0.0006811900000000, -0.0000918800000000 ] - [ -0.0009312900000000, 0.0014694700000000, 0.0009197800000000 ] - [ 0.0020458800000000, -0.0054465900000000, -0.0005847500000000 ] - [ -0.0002274000000000, -0.0001745200000000, -0.0001105500000000 ] - [ 0.0002758700000000, -0.0003079700000000, 0.0007747900000000 ] - [ 0.0001428500000000, 0.0009194600000000, -0.0006811000000000 ] - [ -0.0002325300000000, 0.0000142800000000, -0.0001609400000000 ] - [ 0.0003813700000000, 0.0002502500000000, 0.0000898000000000 ] - [ -0.0000270400000000, -0.0001138600000000, -0.0000195200000000 ] - [ 0.0007380600000000, 0.0002553200000000, -0.0005621400000000 ] - [ -0.0005842400000000, 0.0006199300000000, 0.0008668500000000 ] - [ 0.0000996900000000, -0.0001294600000000, -0.0000291900000000 ] - [ 0.0012668200000000, -0.0006492000000000, -0.0001766600000000 ] - [ 0.0312425300000000, -0.0279013700000000, 0.0103783200000000 ] - [ 0.0010163300000000, 0.0004770400000000, -0.0002390900000000 ] - [ 0.0001430100000000, -0.0003225600000000, -0.0002128500000000 ] - [ -0.0049329600000000, 0.0063042200000000, -0.0026400400000000 ] - [ -0.0002979000000000, -0.0004736200000000, -0.0001623200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0330475000000000, -0.0033802400000000, -0.0946829400000000 ] - [ -0.0028300300000000, -0.0003812600000000, -0.0063205300000000 ] - [ -0.0038945000000000, 0.0004303600000000, -0.0063180100000000 ] - [ 0.0022028700000000, -0.0026860700000000, -0.0025430000000000 ] - [ -0.0009246200000000, 0.0006545500000000, 0.0010334200000000 ] - [ 0.0002577400000000, 0.0001696800000000, 0.0004055400000000 ] - [ 0.0029967800000000, 0.0003946400000000, -0.0022752900000000 ] - [ 0.0067430100000000, -0.0051138900000000, 0.0069383300000000 ] - [ 0.0046766100000000, 0.0060295500000000, 0.0069310400000000 ] - [ -0.0006652300000000, -0.0003027300000000, -0.0008379000000000 ] - [ -0.0003295300000000, -0.0002487000000000, -0.0006738800000000 ] - [ 0.0007101600000000, -0.0007352200000000, -0.0009094700000000 ] - [ -0.0000458900000000, 0.0001751600000000, 0.0004479500000000 ] - [ 0.0012944200000000, 0.0026884800000000, 0.0015951400000000 ] - [ 0.0006465500000000, 0.0001676300000000, 0.0000212900000000 ] - [ -0.0009113300000000, -0.0004284000000000, 0.0019286500000000 ] - [ -0.0040077000000000, -0.0006604700000000, 0.0111604000000000 ] - [ -0.0006314400000000, -0.0000786900000000, 0.0012386900000000 ] - [ 0.0058784100000000, 0.0053761700000000, 0.0048076500000000 ] - [ 0.0003113200000000, -0.0010526500000000, 0.0009890800000000 ] - [ 0.0010981500000000, 0.0018846800000000, 0.0009878400000000 ] - [ -0.0003263000000000, 0.0010210100000000, -0.0008522900000000 ] - [ 0.0014174800000000, -0.0017949100000000, -0.0006859800000000 ] - [ 0.0035960900000000, -0.0034830700000000, -0.0009370300000000 ] - [ -0.0000250500000000, -0.0001163700000000, 0.0004543000000000 ] - [ -0.0003127700000000, 0.0000339000000000, 0.0000288200000000 ] - [ -0.0009502500000000, 0.0016924300000000, 0.0015962500000000 ] - [ 0.0001970700000000, -0.0003978800000000, -0.0001802400000000 ] - [ -0.0003987800000000, -0.0000199500000000, 0.0005181600000000 ] - [ -0.0010301300000000, -0.0012654100000000, 0.0005166700000000 ] - [ -0.0005534800000000, -0.0002306600000000, 0.0000621900000000 ] - [ -0.0001941500000000, 0.0000106300000000, 0.0000421300000000 ] - [ -0.0000516600000000, 0.0004143700000000, 0.0000437500000000 ] - [ -0.0001389500000000, -0.0001182300000000, 0.0006502500000000 ] - [ -0.0004678200000000, 0.0000671600000000, 0.0010165600000000 ] - [ 0.0009306900000000, -0.0002007600000000, 0.0000655600000000 ] - [ -0.0005892800000000, -0.0001172900000000, -0.0002127100000000 ] - [ -0.0010565200000000, -0.0001698100000000, 0.0033875100000000 ] - [ -0.0002661300000000, -0.0004041800000000, 0.0004022200000000 ] - [ -0.0000447900000000, -0.0000182000000000, -0.0001827100000000 ] - [ -0.0000779700000000, 0.0002115800000000, 0.0000297000000000 ] - [ 0.0000315900000000, -0.0000671400000000, -0.0000340000000000 ] - [ -0.0005962700000000, -0.0007685800000000, 0.0010509700000000 ] - [ -0.0070707800000000, 0.0001481500000000, 0.0149766500000000 ] - [ -0.0002527000000000, 0.0007360400000000, 0.0006734000000000 ] - [ -0.0003437800000000, 0.0066328900000000, 0.0052961000000000 ] - [ 0.0010477600000000, 0.0004124600000000, -0.0000059900000000 ] - [ 0.0006639500000000, -0.0085183600000000, 0.0051790100000000 ] - [ 0.0005449800000000, 0.0002424100000000, -0.0003321000000000 ] - [ 0.0005524800000000, -0.0008960500000000, -0.0004686700000000 ] - [ -0.0021809200000000, -0.0000117900000000, 0.0030374500000000 ] - [ -0.0006193700000000, -0.0001406300000000, -0.0008080300000000 ] - [ 0.0002059800000000, -0.0018430500000000, -0.0026359400000000 ] - [ 0.0001348400000000, 0.0011240200000000, -0.0010757200000000 ] - [ 0.0002578700000000, -0.0001675200000000, -0.0010454500000000 ] - [ -0.0001443400000000, -0.0000715700000000, 0.0000177900000000 ] - [ 0.0003159200000000, 0.0005932100000000, -0.0001156000000000 ] - [ 0.0002972000000000, 0.0010716900000000, -0.0008852700000000 ] - [ 0.0003789800000000, -0.0006050900000000, -0.0006668300000000 ] - [ 0.0005581900000000, -0.0004085500000000, 0.0003302800000000 ] - [ 0.0033673600000000, 0.0007868400000000, -0.0048090500000000 ] - [ 0.0266288100000000, 0.0033138800000000, 0.0548495100000000 ] - [ 0.0003707200000000, 0.0012084600000000, 0.0001459500000000 ] - [ -0.0042791000000000, -0.0013952000000000, -0.0034195000000000 ] - [ -0.0004821500000000, 0.0015702200000000, 0.0013437800000000 ] - [ 0.0014272800000000, -0.0009637300000000, -0.0002858500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0344991100000000, 0.0036748800000000, 0.0958476600000000 ] - [ 0.0027677100000000, 0.0001886600000000, 0.0065413600000000 ] - [ 0.0038010400000000, -0.0002512900000000, 0.0065348700000000 ] - [ -0.0021980100000000, 0.0025678400000000, 0.0026830900000000 ] - [ 0.0007399900000000, -0.0006591500000000, -0.0009003000000000 ] - [ -0.0001661700000000, -0.0000286500000000, -0.0002716600000000 ] - [ -0.0032094500000000, -0.0004109900000000, 0.0020807800000000 ] - [ -0.0067633900000000, 0.0055339500000000, -0.0073411700000000 ] - [ -0.0045705900000000, -0.0064617600000000, -0.0073392000000000 ] - [ 0.0005635400000000, 0.0004784700000000, 0.0006848300000000 ] - [ 0.0002145000000000, 0.0000610800000000, 0.0005234900000000 ] - [ -0.0005133200000000, 0.0007135500000000, 0.0007748900000000 ] - [ 0.0002096300000000, -0.0001545500000000, -0.0003389200000000 ] - [ -0.0013558500000000, -0.0028207400000000, -0.0014728200000000 ] - [ -0.0007605600000000, -0.0000304300000000, 0.0000932600000000 ] - [ 0.0009822700000000, 0.0002849500000000, -0.0017845300000000 ] - [ 0.0038034100000000, 0.0006732900000000, -0.0109335300000000 ] - [ 0.0007115500000000, 0.0002156700000000, -0.0011047600000000 ] - [ -0.0060220300000000, -0.0053604400000000, -0.0049272100000000 ] - [ -0.0002324600000000, 0.0012194700000000, -0.0011097000000000 ] - [ -0.0009854200000000, -0.0020217700000000, -0.0011091700000000 ] - [ 0.0002321200000000, -0.0008499900000000, 0.0006919500000000 ] - [ -0.0015012500000000, 0.0016239500000000, 0.0005343400000000 ] - [ -0.0034026300000000, 0.0034641000000000, 0.0007681600000000 ] - [ 0.0002478600000000, 0.0001424300000000, -0.0003189200000000 ] - [ 0.0002098500000000, -0.0002323200000000, 0.0001108000000000 ] - [ 0.0008361000000000, -0.0015355300000000, -0.0014620600000000 ] - [ -0.0000991100000000, 0.0002087300000000, 0.0003475300000000 ] - [ 0.0001689100000000, 0.0000140300000000, -0.0003493100000000 ] - [ 0.0011576800000000, 0.0014548100000000, -0.0003527000000000 ] - [ 0.0003485700000000, 0.0002129900000000, -0.0002251300000000 ] - [ 0.0002808200000000, 0.0001906100000000, -0.0001924600000000 ] - [ 0.0001721100000000, -0.0005919100000000, -0.0001922000000000 ] - [ 0.0000538400000000, 0.0002664800000000, -0.0007777300000000 ] - [ 0.0003766100000000, -0.0002100200000000, -0.0011612700000000 ] - [ -0.0007590100000000, 0.0001971700000000, -0.0002110600000000 ] - [ 0.0006063000000000, 0.0001193200000000, 0.0006541000000000 ] - [ 0.0006959400000000, 0.0001289300000000, -0.0035037600000000 ] - [ 0.0002789000000000, 0.0004123500000000, -0.0000229300000000 ] - [ 0.0000407500000000, 0.0000186000000000, -0.0002021700000000 ] - [ 0.0000799700000000, -0.0002049300000000, 0.0003842500000000 ] - [ -0.0000378900000000, 0.0000618900000000, -0.0003775900000000 ] - [ 0.0010943300000000, 0.0004860700000000, -0.0009640000000000 ] - [ 0.0070561700000000, -0.0004121800000000, -0.0155163300000000 ] - [ 0.0002932300000000, -0.0001989200000000, -0.0005961400000000 ] - [ -0.0000841300000000, -0.0063833800000000, -0.0053950500000000 ] - [ -0.0006104700000000, -0.0002026400000000, -0.0000644400000000 ] - [ -0.0007226500000000, 0.0080357900000000, -0.0052632500000000 ] - [ -0.0001684600000000, -0.0004115800000000, 0.0003794400000000 ] - [ -0.0008965700000000, 0.0006585900000000, 0.0005101600000000 ] - [ 0.0025516000000000, 0.0003704300000000, -0.0026275100000000 ] - [ 0.0002422300000000, 0.0003216100000000, 0.0007538500000000 ] - [ 0.0001338200000000, 0.0020492700000000, 0.0025823400000000 ] - [ -0.0001193400000000, -0.0015180000000000, 0.0010203800000000 ] - [ 0.0001269300000000, -0.0000936900000000, 0.0011271600000000 ] - [ -0.0002688900000000, -0.0001332700000000, 0.0000599900000000 ] - [ -0.0002784700000000, -0.0001251700000000, 0.0001995200000000 ] - [ -0.0007566700000000, -0.0008618300000000, 0.0008366000000000 ] - [ 0.0000270400000000, 0.0008969100000000, 0.0006239600000000 ] - [ -0.0005520100000000, -0.0000823800000000, -0.0004170700000000 ] - [ -0.0033029500000000, -0.0008012200000000, 0.0047767200000000 ] - [ -0.0282996300000000, -0.0034685600000000, -0.0555659200000000 ] - [ -0.0003162800000000, -0.0011946800000000, -0.0001942600000000 ] - [ 0.0042536600000000, 0.0013753100000000, 0.0034167100000000 ] - [ 0.0005324200000000, -0.0015871000000000, -0.0012624700000000 ] - [ -0.0014368600000000, 0.0009768900000000, 0.0003065200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002849300000000, -0.0001163900000000, -0.0005830300000000 ] - [ 0.0005515300000000, -0.0003595700000000, 0.0002101000000000 ] - [ 0.0003181900000000, 0.0005373000000000, 0.0004223000000000 ] - [ -0.0003203300000000, 0.0003276900000000, -0.0002813200000000 ] - [ -0.0000825000000000, -0.0000640500000000, 0.0000186300000000 ] - [ -0.0000075000000000, 0.0001590400000000, 0.0000715700000000 ] - [ 0.0098782000000000, 0.0008209900000000, -0.0007376700000000 ] - [ 0.0039749200000000, 0.0025807700000000, 0.0003088300000000 ] - [ 0.0055284300000000, -0.0035462600000000, 0.0005953700000000 ] - [ -0.0004524300000000, 0.0002443400000000, 0.0000062300000000 ] - [ -0.0000480000000000, 0.0000440000000000, -0.0001023000000000 ] - [ -0.0001983500000000, -0.0002371400000000, -0.0000727400000000 ] - [ -0.0000825000000000, 0.0000640500000000, -0.0000186300000000 ] - [ -0.0003203300000000, -0.0003276900000000, 0.0002813200000000 ] - [ -0.0000075000000000, -0.0001590400000000, -0.0000715700000000 ] - [ 0.0005515300000000, 0.0003595700000000, -0.0002101000000000 ] - [ -0.0002849300000000, 0.0001163900000000, 0.0005830300000000 ] - [ 0.0003181900000000, -0.0005373000000000, -0.0004223000000000 ] - [ -0.0001756500000000, -0.0000881000000000, -0.0000989600000000 ] - [ -0.0000013400000000, 0.0001269300000000, -0.0000487300000000 ] - [ -0.0001331100000000, -0.0000289200000000, -0.0000250700000000 ] - [ -0.0000013400000000, -0.0001269300000000, 0.0000487300000000 ] - [ -0.0001331100000000, 0.0000289200000000, 0.0000250700000000 ] - [ -0.0001756500000000, 0.0000881000000000, 0.0000989600000000 ] - [ -0.0012725900000000, -0.0008835700000000, -0.0003072200000000 ] - [ 0.0001478300000000, 0.0005604300000000, -0.0002791700000000 ] - [ -0.0017140500000000, 0.0009008800000000, 0.0004319000000000 ] - [ 0.0001478300000000, -0.0005604300000000, 0.0002791700000000 ] - [ -0.0012725900000000, 0.0008835700000000, 0.0003072200000000 ] - [ -0.0017140500000000, -0.0009008800000000, -0.0004319000000000 ] - [ -0.0001983500000000, 0.0002371400000000, 0.0000727400000000 ] - [ -0.0004524300000000, -0.0002443400000000, -0.0000062300000000 ] - [ -0.0000480000000000, -0.0000440000000000, 0.0001023000000000 ] - [ 0.0039749200000000, -0.0025807700000000, -0.0003088300000000 ] - [ 0.0055284300000000, 0.0035462600000000, -0.0005953700000000 ] - [ 0.0098782000000000, -0.0008209900000000, 0.0007376700000000 ] - [ -0.0358162600000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0002834000000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0000336600000000, 0.0000462100000000, 0.0002127900000000 ] - [ 0.0000701700000000, 0.0000011100000000, -0.0002107100000000 ] - [ 0.0000336600000000, -0.0000462100000000, -0.0002127900000000 ] - [ 0.0000701700000000, -0.0000011100000000, 0.0002107100000000 ] - [ 0.0007807100000000, -0.0022467000000000, -0.0017174800000000 ] - [ 0.0039304100000000, 0.0001606200000000, 0.0033848100000000 ] - [ 0.0001312900000000, 0.0020613000000000, -0.0013196200000000 ] - [ 0.0000393600000000, -0.0002789400000000, 0.0000894300000000 ] - [ 0.0003110400000000, -0.0000969800000000, 0.0000218900000000 ] - [ -0.0001678900000000, 0.0003027000000000, 0.0001689300000000 ] - [ 0.0000049200000000, 0.0001095600000000, 0.0000668300000000 ] - [ 0.0000049200000000, -0.0001095600000000, -0.0000668300000000 ] - [ 0.0004949400000000, 0.0000000000000000, -0.0000000000000000 ] - [ 0.0003110400000000, 0.0000969800000000, -0.0000218900000000 ] - [ 0.0000393600000000, 0.0002789400000000, -0.0000894300000000 ] - [ -0.0001678900000000, -0.0003027000000000, -0.0001689300000000 ] - [ 0.0039304100000000, -0.0001606200000000, -0.0033848100000000 ] - [ 0.0007807100000000, 0.0022467000000000, 0.0017174800000000 ] - [ 0.0001312900000000, -0.0020613000000000, 0.0013196200000000 ] - [ 0.0008693600000000, 0.0040776700000000, -0.0001284400000000 ] - [ 0.0008693600000000, -0.0040776700000000, 0.0001284400000000 ] - [ 0.0081880700000000, 0.0000000000000000, -0.0000000000000000 ] - [ -0.0094356000000000, -0.0000237800000000, 0.0000386900000000 ] - [ -0.0094356000000000, 0.0000237800000000, -0.0000386900000000 ] - [ 0.0010345300000000, 0.0003334700000000, 0.0000244600000000 ] - [ 0.0003980200000000, 0.0001745200000000, -0.0000074200000000 ] - [ 0.0003980200000000, -0.0001745200000000, 0.0000074200000000 ] - [ 0.0010345300000000, -0.0003334700000000, -0.0000244600000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002996000000000, 0.0001193000000000, 0.0005824000000000 ] - [ -0.0005358500000000, 0.0003692000000000, -0.0002133400000000 ] - [ -0.0003174400000000, -0.0005285100000000, -0.0004144400000000 ] - [ 0.0003023200000000, -0.0002610600000000, 0.0002219200000000 ] - [ 0.0001730500000000, 0.0000491400000000, -0.0000804700000000 ] - [ -0.0000465300000000, -0.0002343500000000, -0.0001449100000000 ] - [ -0.0101122400000000, -0.0008624600000000, 0.0010459000000000 ] - [ -0.0039926600000000, -0.0025845500000000, -0.0002742400000000 ] - [ -0.0054879000000000, 0.0034891900000000, -0.0005011800000000 ] - [ 0.0004338600000000, -0.0001873800000000, -0.0000632400000000 ] - [ 0.0000272500000000, -0.0000870100000000, 0.0000576500000000 ] - [ 0.0002207200000000, 0.0002325300000000, 0.0000519600000000 ] - [ 0.0001730500000000, -0.0000491400000000, 0.0000804700000000 ] - [ 0.0003023200000000, 0.0002610600000000, -0.0002219200000000 ] - [ -0.0000465300000000, 0.0002343500000000, 0.0001449100000000 ] - [ -0.0005358500000000, -0.0003692000000000, 0.0002133400000000 ] - [ 0.0002996000000000, -0.0001193000000000, -0.0005824000000000 ] - [ -0.0003174400000000, 0.0005285100000000, 0.0004144400000000 ] - [ 0.0001047900000000, 0.0000754000000000, 0.0000422200000000 ] - [ 0.0000361300000000, -0.0000646800000000, 0.0000001300000000 ] - [ 0.0001955700000000, -0.0000432800000000, -0.0000394700000000 ] - [ 0.0000361300000000, 0.0000646800000000, -0.0000001300000000 ] - [ 0.0001955700000000, 0.0000432800000000, 0.0000394700000000 ] - [ 0.0001047900000000, -0.0000754000000000, -0.0000422200000000 ] - [ 0.0012772800000000, 0.0009007600000000, 0.0002943000000000 ] - [ -0.0001054800000000, -0.0004950800000000, 0.0002332700000000 ] - [ 0.0017271800000000, -0.0009216200000000, -0.0004625700000000 ] - [ -0.0001054800000000, 0.0004950800000000, -0.0002332700000000 ] - [ 0.0012772800000000, -0.0009007600000000, -0.0002943000000000 ] - [ 0.0017271800000000, 0.0009216200000000, 0.0004625700000000 ] - [ 0.0002207200000000, -0.0002325300000000, -0.0000519600000000 ] - [ 0.0004338600000000, 0.0001873800000000, 0.0000632400000000 ] - [ 0.0000272500000000, 0.0000870100000000, -0.0000576500000000 ] - [ -0.0039926600000000, 0.0025845500000000, 0.0002742400000000 ] - [ -0.0054879000000000, -0.0034891900000000, 0.0005011800000000 ] - [ -0.0101122400000000, 0.0008624600000000, -0.0010459000000000 ] - [ 0.0363253200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002672000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000576100000000, -0.0000454500000000, -0.0000226200000000 ] - [ -0.0000812800000000, 0.0000003700000000, 0.0000235000000000 ] - [ -0.0000576100000000, 0.0000454500000000, 0.0000226200000000 ] - [ -0.0000812800000000, -0.0000003700000000, -0.0000235000000000 ] - [ -0.0006946800000000, 0.0022623500000000, 0.0018106400000000 ] - [ -0.0039409700000000, -0.0002323100000000, -0.0032495900000000 ] - [ -0.0001859300000000, -0.0019904500000000, 0.0014029700000000 ] - [ 0.0000676700000000, 0.0002591400000000, 0.0000011900000000 ] - [ -0.0003898200000000, 0.0000041200000000, 0.0000827600000000 ] - [ 0.0001147500000000, -0.0001915100000000, -0.0000792900000000 ] - [ -0.0000756800000000, -0.0002022600000000, -0.0000648400000000 ] - [ -0.0000756800000000, 0.0002022600000000, 0.0000648400000000 ] - [ -0.0003924600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003898200000000, -0.0000041200000000, -0.0000827600000000 ] - [ 0.0000676700000000, -0.0002591400000000, -0.0000011900000000 ] - [ 0.0001147500000000, 0.0001915100000000, 0.0000792900000000 ] - [ -0.0039409700000000, 0.0002323100000000, 0.0032495900000000 ] - [ -0.0006946800000000, -0.0022623500000000, -0.0018106400000000 ] - [ -0.0001859300000000, 0.0019904500000000, -0.0014029700000000 ] - [ -0.0009264400000000, -0.0041111300000000, 0.0001300500000000 ] - [ -0.0009264400000000, 0.0041111300000000, -0.0001300500000000 ] - [ -0.0082705200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0094345100000000, 0.0000243100000000, 0.0000443100000000 ] - [ 0.0094345100000000, -0.0000243100000000, -0.0000443100000000 ] - [ -0.0010355200000000, -0.0003173700000000, 0.0000056200000000 ] - [ -0.0003934400000000, -0.0001751900000000, -0.0000136600000000 ] - [ -0.0003934400000000, 0.0001751900000000, 0.0000136600000000 ] - [ -0.0010355200000000, 0.0003173700000000, -0.0000056200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007586800000000, 0.0001364200000000, -0.0004727600000000 ] - [ -0.0002612000000000, -0.0007252500000000, -0.0004727600000000 ] - [ -0.0004974900000000, 0.0005888300000000, -0.0004727600000000 ] - [ -0.0000952000000000, 0.0001011600000000, -0.0002096500000000 ] - [ 0.0001352100000000, 0.0000318700000000, -0.0002096500000000 ] - [ -0.0000400100000000, -0.0001330300000000, -0.0002096500000000 ] - [ -0.0070400600000000, -0.0007539100000000, 0.0036358300000000 ] - [ 0.0028671200000000, 0.0064738200000000, 0.0036358300000000 ] - [ 0.0041729300000000, -0.0057199100000000, 0.0036358300000000 ] - [ 0.0001458400000000, -0.0001810900000000, 0.0001994400000000 ] - [ 0.0000839100000000, 0.0002168400000000, 0.0001994400000000 ] - [ -0.0002297400000000, -0.0000357600000000, 0.0001994400000000 ] - [ -0.0001246100000000, 0.0000391300000000, -0.0002040800000000 ] - [ 0.0000961900000000, 0.0000883500000000, -0.0002040800000000 ] - [ 0.0000284200000000, -0.0001274800000000, -0.0002040800000000 ] - [ 0.0002522600000000, -0.0006889300000000, -0.0004798600000000 ] - [ -0.0007227600000000, 0.0001260000000000, -0.0004798600000000 ] - [ 0.0004705000000000, 0.0005629300000000, -0.0004798600000000 ] - [ 0.0000065300000000, 0.0000501000000000, 0.0000275000000000 ] - [ 0.0000401200000000, -0.0000307000000000, 0.0000275000000000 ] - [ -0.0000466500000000, -0.0000193900000000, 0.0000275000000000 ] - [ -0.0000426000000000, -0.0000410500000000, 0.0000307700000000 ] - [ 0.0000568500000000, -0.0000163700000000, 0.0000307700000000 ] - [ -0.0000142500000000, 0.0000574200000000, 0.0000307700000000 ] - [ 0.0000373000000000, -0.0000163800000000, 0.0001869000000000 ] - [ -0.0000328400000000, -0.0000241100000000, 0.0001869000000000 ] - [ -0.0000044600000000, 0.0000404900000000, 0.0001869000000000 ] - [ 0.0000409400000000, -0.0000313200000000, 0.0001991800000000 ] - [ -0.0000475900000000, -0.0000197900000000, 0.0001991800000000 ] - [ 0.0000066600000000, 0.0000511100000000, 0.0001991800000000 ] - [ 0.0002373500000000, -0.0000409500000000, 0.0002116600000000 ] - [ -0.0001541400000000, -0.0001850800000000, 0.0002116600000000 ] - [ -0.0000832100000000, 0.0002260200000000, 0.0002116600000000 ] - [ -0.0027478400000000, 0.0061845400000000, 0.0033478400000000 ] - [ -0.0039820500000000, -0.0054719700000000, 0.0033478400000000 ] - [ 0.0067298900000000, -0.0007125700000000, 0.0033478400000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0756777900000000 ] - [ -0.0000000000000000, 0.0000000000000000, -0.0005243800000000 ] - [ 0.0000000000000000, -0.0000000000000000, -0.0000855000000000 ] - [ -0.0000000000000000, -0.0000000000000000, 0.0001030900000000 ] - [ 0.0000000000000000, -0.0000000000000000, -0.0000971500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001131700000000 ] - [ -0.0014880000000000, 0.0019962900000000, 0.0010064900000000 ] - [ 0.0024728300000000, 0.0002905000000000, 0.0010064900000000 ] - [ -0.0009848400000000, -0.0022867900000000, 0.0010064900000000 ] - [ 0.0000980900000000, -0.0001150800000000, 0.0002892400000000 ] - [ -0.0001487000000000, -0.0000274100000000, 0.0002892400000000 ] - [ 0.0000506200000000, 0.0001424900000000, 0.0002892400000000 ] - [ -0.0001067700000000, 0.0000665100000000, -0.0001416400000000 ] - [ 0.0001109800000000, 0.0000592100000000, -0.0001416400000000 ] - [ -0.0000042100000000, -0.0001257200000000, -0.0001416400000000 ] - [ 0.0001742400000000, -0.0000245600000000, 0.0002911900000000 ] - [ -0.0001083900000000, -0.0001386200000000, 0.0002911900000000 ] - [ -0.0000658500000000, 0.0001631800000000, 0.0002911900000000 ] - [ -0.0024939700000000, 0.0002990200000000, 0.0009990700000000 ] - [ 0.0015059400000000, 0.0020103400000000, 0.0009990700000000 ] - [ 0.0009880300000000, -0.0023093500000000, 0.0009990700000000 ] - [ 0.0001391200000000, -0.0001092600000000, -0.0011983300000000 ] - [ -0.0001641800000000, -0.0000658500000000, -0.0011983300000000 ] - [ 0.0000250600000000, 0.0001751100000000, -0.0011983300000000 ] - [ -0.0000000000000000, -0.0000000000000000, 0.0266415400000000 ] - [ 0.0000000000000000, -0.0000000000000000, 0.0271501000000000 ] - [ 0.0000000000000000, -0.0000000000000000, -0.0004126800000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0000190000000000 ] - [ -0.0000000000000000, 0.0000000000000000, 0.0000188400000000 ] - [ 0.0000000000000000, -0.0000000000000000, -0.0004046400000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001095500000000, 0.0014061700000000, -0.0008581800000000 ] - [ -0.0005168300000000, 0.0002155100000000, 0.0005275100000000 ] - [ 0.0029885100000000, 0.0017615900000000, 0.0033107400000000 ] - [ -0.0000304300000000, -0.0009415200000000, -0.0001478400000000 ] - [ -0.0002979400000000, -0.0011956100000000, -0.0007692500000000 ] - [ 0.0046460600000000, -0.0012899100000000, -0.0013329300000000 ] - [ 0.0037274200000000, 0.0006878900000000, -0.0000754100000000 ] - [ 0.0100603200000000, 0.0076885200000000, -0.0075223100000000 ] - [ 0.0000494600000000, 0.0016658200000000, -0.0006472900000000 ] - [ -0.0035248800000000, 0.0036195600000000, -0.0056392400000000 ] - [ -0.0001038800000000, -0.0069693600000000, -0.0067560700000000 ] - [ -0.0025559100000000, -0.0000723800000000, -0.0007733200000000 ] - [ 0.0001107500000000, 0.0001201000000000, 0.0000225400000000 ] - [ -0.0000979700000000, 0.0001181700000000, 0.0001178000000000 ] - [ -0.0000194600000000, -0.0002413100000000, -0.0001024400000000 ] - [ -0.0000252400000000, 0.0002333500000000, 0.0000228000000000 ] - [ 0.0001521200000000, 0.0002298500000000, -0.0001059100000000 ] - [ 0.0001233900000000, 0.0000648300000000, 0.0004184600000000 ] - [ -0.0008505700000000, 0.0000894000000000, -0.0003942300000000 ] - [ -0.0004511900000000, -0.0001004200000000, 0.0011202200000000 ] - [ -0.0006014200000000, 0.0001793800000000, 0.0017085100000000 ] - [ 0.0000324300000000, -0.0005697200000000, -0.0005480900000000 ] - [ 0.0003243200000000, -0.0000252100000000, 0.0001628100000000 ] - [ 0.0000510000000000, -0.0005678900000000, -0.0001469800000000 ] - [ -0.0002606300000000, -0.0010237800000000, 0.0002984800000000 ] - [ 0.0056307900000000, -0.0007272300000000, 0.0008595500000000 ] - [ 0.0000859900000000, -0.0008281500000000, 0.0002512700000000 ] - [ -0.0013861100000000, -0.0009404000000000, 0.0000839800000000 ] - [ 0.0005281700000000, 0.0003752400000000, 0.0069086600000000 ] - [ -0.0015221000000000, 0.0010182800000000, 0.0002313800000000 ] - [ 0.0005463400000000, -0.0004072900000000, 0.0005539000000000 ] - [ 0.0002851700000000, 0.0000418000000000, -0.0003929900000000 ] - [ 0.0000009200000000, -0.0004155400000000, 0.0005926900000000 ] - [ -0.0002556600000000, -0.0000323300000000, 0.0000406300000000 ] - [ 0.0000248900000000, 0.0006740900000000, 0.0012651800000000 ] - [ 0.0007837600000000, 0.0002053400000000, 0.0000128000000000 ] - [ 0.0006388100000000, -0.0022041100000000, -0.0014850700000000 ] - [ -0.0000625500000000, -0.0002403300000000, 0.0000930500000000 ] - [ 0.0039897600000000, -0.0002763600000000, -0.0024463500000000 ] - [ 0.0003528500000000, -0.0000484300000000, 0.0001462700000000 ] - [ 0.0000612700000000, 0.0001941300000000, -0.0001271300000000 ] - [ 0.0009276800000000, 0.0041723500000000, 0.0001627600000000 ] - [ -0.0732696900000000, 0.0044449700000000, -0.0132612700000000 ] - [ 0.0016099800000000, -0.0000706700000000, 0.0001907000000000 ] - [ 0.0009101300000000, -0.0003292500000000, 0.0005578300000000 ] - [ -0.0006008100000000, -0.0023888200000000, -0.0015737800000000 ] - [ 0.0000966100000000, 0.0042432700000000, -0.0028582100000000 ] - [ 0.0088429600000000, 0.0007980800000000, 0.0073243600000000 ] - [ 0.0000876600000000, 0.0004674400000000, -0.0003158100000000 ] - [ -0.0014961400000000, -0.0000116800000000, -0.0003994800000000 ] - [ 0.0002790000000000, -0.0002619400000000, 0.0000403700000000 ] - [ -0.0002230000000000, -0.0002211000000000, 0.0000899600000000 ] - [ -0.0000512600000000, -0.0000900400000000, -0.0000325600000000 ] - [ -0.0000112500000000, 0.0001116300000000, -0.0000797900000000 ] - [ 0.0000576800000000, -0.0003190500000000, -0.0003080800000000 ] - [ 0.0000050700000000, 0.0004500400000000, -0.0002751000000000 ] - [ -0.0017808000000000, -0.0001842600000000, -0.0009676100000000 ] - [ 0.0052880200000000, 0.0009543300000000, -0.0036885700000000 ] - [ 0.0000496500000000, -0.0041739600000000, 0.0032043100000000 ] - [ 0.0015364200000000, 0.0050256000000000, 0.0033475700000000 ] - [ -0.0006109100000000, -0.0009548800000000, -0.0009271400000000 ] - [ 0.0000666400000000, -0.0224608000000000, 0.0089237800000000 ] - [ 0.0320938300000000, -0.0008526200000000, 0.0140697200000000 ] - [ 0.0009501300000000, 0.0000489700000000, -0.0010474300000000 ] - [ 0.0015664400000000, 0.0050998100000000, 0.0036620200000000 ] - [ 0.0011537400000000, 0.0050308500000000, -0.0043167300000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000762100000000, -0.0013956900000000, 0.0008157700000000 ] - [ 0.0005512300000000, -0.0001777400000000, -0.0005696300000000 ] - [ -0.0029022800000000, -0.0018890800000000, -0.0032787600000000 ] - [ 0.0000114200000000, 0.0010082600000000, 0.0001113300000000 ] - [ 0.0003609400000000, 0.0011769000000000, 0.0007331300000000 ] - [ -0.0046199600000000, 0.0013640900000000, 0.0014149700000000 ] - [ -0.0036478400000000, -0.0007349300000000, 0.0001470000000000 ] - [ -0.0093605700000000, -0.0080284300000000, 0.0074705800000000 ] - [ -0.0000555100000000, -0.0016383200000000, 0.0006763400000000 ] - [ 0.0032008900000000, -0.0038540200000000, 0.0057116500000000 ] - [ -0.0003545100000000, 0.0073525500000000, 0.0068358500000000 ] - [ 0.0024808800000000, 0.0000766100000000, 0.0008306700000000 ] - [ -0.0001418200000000, -0.0001196200000000, -0.0000486800000000 ] - [ 0.0001158000000000, -0.0000903800000000, -0.0001480700000000 ] - [ 0.0000298800000000, 0.0002177800000000, 0.0000755200000000 ] - [ 0.0000056400000000, -0.0001727000000000, -0.0000660100000000 ] - [ -0.0000931900000000, -0.0002449200000000, 0.0000658400000000 ] - [ -0.0001647200000000, -0.0001085000000000, -0.0004607900000000 ] - [ 0.0008604700000000, -0.0000949100000000, 0.0004072800000000 ] - [ 0.0004315300000000, 0.0000773800000000, -0.0011014600000000 ] - [ 0.0005832900000000, -0.0001541600000000, -0.0016889900000000 ] - [ -0.0000064600000000, 0.0005135200000000, 0.0005901100000000 ] - [ -0.0002775300000000, 0.0000772300000000, -0.0001203500000000 ] - [ -0.0001115200000000, 0.0005862500000000, 0.0001898200000000 ] - [ 0.0002259400000000, 0.0010265500000000, -0.0003375200000000 ] - [ -0.0054734400000000, 0.0009565800000000, -0.0010979500000000 ] - [ -0.0000629600000000, 0.0007989400000000, -0.0002924400000000 ] - [ 0.0013726600000000, 0.0010124000000000, -0.0001234100000000 ] - [ -0.0006351400000000, -0.0003863400000000, -0.0071777300000000 ] - [ 0.0014905300000000, -0.0010739400000000, -0.0002698000000000 ] - [ -0.0005127700000000, 0.0004082600000000, -0.0005245900000000 ] - [ -0.0002963300000000, -0.0000606800000000, 0.0004197900000000 ] - [ -0.0000128000000000, 0.0004508400000000, -0.0005571300000000 ] - [ 0.0002796400000000, -0.0000320600000000, 0.0000103300000000 ] - [ 0.0000199300000000, -0.0006214500000000, -0.0012115000000000 ] - [ -0.0008410700000000, -0.0002006400000000, 0.0000194800000000 ] - [ -0.0006497400000000, 0.0021982900000000, 0.0013570900000000 ] - [ 0.0000596800000000, 0.0002396500000000, 0.0000312300000000 ] - [ -0.0040306300000000, 0.0002816300000000, 0.0024010500000000 ] - [ -0.0003568400000000, 0.0000476700000000, -0.0000590300000000 ] - [ -0.0000609800000000, -0.0001932600000000, 0.0000141900000000 ] - [ -0.0009467100000000, -0.0041530400000000, -0.0000526500000000 ] - [ 0.0734722100000000, -0.0043877500000000, 0.0135740600000000 ] - [ -0.0015061500000000, 0.0001080600000000, -0.0002053400000000 ] - [ -0.0009200500000000, 0.0002353100000000, -0.0005749400000000 ] - [ 0.0007397500000000, 0.0023358100000000, 0.0016029400000000 ] - [ -0.0001654500000000, -0.0043106000000000, 0.0028802000000000 ] - [ -0.0087524200000000, -0.0006558600000000, -0.0071758000000000 ] - [ -0.0001928100000000, -0.0004121600000000, 0.0003075200000000 ] - [ 0.0016004600000000, 0.0000726300000000, 0.0003495600000000 ] - [ -0.0002726000000000, 0.0001407700000000, -0.0000541800000000 ] - [ 0.0003415400000000, 0.0001693900000000, -0.0000722200000000 ] - [ -0.0000570800000000, 0.0000185000000000, 0.0000513900000000 ] - [ 0.0000025100000000, 0.0000145100000000, 0.0001020800000000 ] - [ -0.0001816300000000, 0.0003721300000000, 0.0002863200000000 ] - [ 0.0001057700000000, -0.0003761400000000, 0.0002561100000000 ] - [ 0.0017930000000000, 0.0000546100000000, 0.0009682000000000 ] - [ -0.0051117200000000, -0.0009866500000000, 0.0036166100000000 ] - [ -0.0001148900000000, 0.0041279300000000, -0.0032063500000000 ] - [ -0.0015083700000000, -0.0049400600000000, -0.0033542900000000 ] - [ 0.0005978700000000, 0.0009567400000000, 0.0009155200000000 ] - [ -0.0001987200000000, 0.0223829300000000, -0.0088540900000000 ] - [ -0.0324948700000000, 0.0009088300000000, -0.0142810800000000 ] - [ -0.0009404600000000, -0.0000550800000000, 0.0010605000000000 ] - [ -0.0016020400000000, -0.0051404000000000, -0.0036884200000000 ] - [ -0.0011751400000000, -0.0050800000000000, 0.0043532200000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012296600000000, 0.0006284700000000, 0.0006519100000000 ] - [ -0.0001407100000000, 0.0016132600000000, 0.0002735900000000 ] - [ -0.0026686000000000, 0.0025412900000000, 0.0151953600000000 ] - [ -0.0001625800000000, -0.0007063600000000, -0.0005295000000000 ] - [ -0.0003439500000000, -0.0008021400000000, -0.0006518300000000 ] - [ -0.0010707200000000, -0.0013335800000000, 0.0028621800000000 ] - [ 0.0011531000000000, -0.0003428000000000, 0.0057192600000000 ] - [ -0.0018309700000000, -0.0002052200000000, 0.0056059900000000 ] - [ 0.0001325400000000, 0.0002917500000000, 0.0003925900000000 ] - [ 0.0007890600000000, -0.0008263800000000, 0.0056878700000000 ] - [ -0.0007656200000000, 0.0016216700000000, 0.0055446300000000 ] - [ -0.0001927100000000, -0.0002590800000000, 0.0003766100000000 ] - [ -0.0004462800000000, 0.0000462100000000, -0.0012549800000000 ] - [ 0.0001319700000000, 0.0001574500000000, -0.0003384400000000 ] - [ 0.0000925600000000, -0.0000739100000000, -0.0001934800000000 ] - [ -0.0002778100000000, 0.0004095500000000, -0.0012871700000000 ] - [ 0.0001438100000000, -0.0000524800000000, -0.0002147900000000 ] - [ -0.0000754400000000, -0.0001944500000000, -0.0003421800000000 ] - [ -0.0000841100000000, 0.0000874200000000, -0.0006199500000000 ] - [ 0.0006852000000000, -0.0002602500000000, -0.0008852500000000 ] - [ 0.0015803200000000, -0.0000099400000000, -0.0024589600000000 ] - [ -0.0004805500000000, -0.0011805700000000, -0.0006872800000000 ] - [ 0.0009195400000000, 0.0006072700000000, 0.0005450500000000 ] - [ -0.0005331000000000, -0.0007979300000000, -0.0004808100000000 ] - [ 0.0005621700000000, 0.0004935700000000, -0.0005061400000000 ] - [ 0.0008409000000000, 0.0019101800000000, 0.0024846700000000 ] - [ 0.0005040900000000, 0.0007079200000000, -0.0006472700000000 ] - [ -0.0011491000000000, 0.0007505600000000, 0.0006582600000000 ] - [ -0.0039270800000000, 0.0010593300000000, 0.0146011400000000 ] - [ -0.0014523100000000, -0.0006588600000000, 0.0002965500000000 ] - [ 0.0007365400000000, 0.0009863900000000, -0.0006975400000000 ] - [ -0.0000579300000000, -0.0010691100000000, 0.0005348700000000 ] - [ 0.0004390100000000, 0.0008349700000000, -0.0004784800000000 ] - [ -0.0001105900000000, -0.0000092600000000, -0.0005966300000000 ] - [ 0.0005721600000000, -0.0004526900000000, -0.0008690300000000 ] - [ 0.0007624200000000, -0.0013261800000000, -0.0024150900000000 ] - [ -0.0018224700000000, 0.0026875100000000, 0.0002740100000000 ] - [ 0.0000005500000000, -0.0000924700000000, 0.0010314500000000 ] - [ -0.0032647200000000, 0.0002303300000000, 0.0003038900000000 ] - [ 0.0000767900000000, 0.0000503200000000, 0.0009852700000000 ] - [ 0.0000651600000000, -0.0000377700000000, -0.0006269700000000 ] - [ -0.0001393500000000, 0.0000651200000000, -0.0007216700000000 ] - [ -0.0144541300000000, 0.0081505500000000, -0.0726964300000000 ] - [ 0.0007531000000000, 0.0000085100000000, -0.0008472100000000 ] - [ 0.0003655800000000, -0.0006516600000000, -0.0008557400000000 ] - [ -0.0009777300000000, 0.0027474400000000, 0.0003531900000000 ] - [ -0.0040168400000000, -0.0067871000000000, 0.0024911300000000 ] - [ 0.0064335200000000, 0.0010950200000000, 0.0024982500000000 ] - [ -0.0007974000000000, 0.0003744100000000, 0.0004269500000000 ] - [ 0.0007932200000000, 0.0012464500000000, 0.0090630900000000 ] - [ 0.0003912700000000, -0.0006531500000000, 0.0000024700000000 ] - [ 0.0005654800000000, -0.0003067900000000, 0.0001387200000000 ] - [ -0.0004281700000000, -0.0002060000000000, 0.0005593000000000 ] - [ -0.0000600600000000, 0.0004743000000000, 0.0005707400000000 ] - [ -0.0007564700000000, 0.0005000800000000, 0.0004032500000000 ] - [ 0.0007854100000000, 0.0000027700000000, -0.0000105700000000 ] - [ -0.0006633700000000, -0.0013220800000000, 0.0088803000000000 ] - [ -0.0028430100000000, -0.0005173900000000, 0.0003623200000000 ] - [ 0.0022436100000000, -0.0060665400000000, 0.0025082500000000 ] - [ 0.0038537000000000, 0.0068288200000000, 0.0025148800000000 ] - [ -0.0005228200000000, 0.0002841400000000, 0.0018304600000000 ] - [ 0.0078954300000000, -0.0134229200000000, -0.0098962500000000 ] - [ 0.0155783400000000, -0.0001315500000000, -0.0097521400000000 ] - [ -0.0005128000000000, 0.0002985400000000, 0.0018450400000000 ] - [ 0.0039136900000000, 0.0086439800000000, 0.0065495800000000 ] - [ -0.0055010500000000, -0.0076789400000000, 0.0065387100000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0022679800000000, -0.0001224600000000, 0.0033063700000000 ] - [ 0.0012497500000000, 0.0006777700000000, -0.0010298800000000 ] - [ 0.0011472000000000, -0.0007758500000000, -0.0024235500000000 ] - [ 0.0002018500000000, 0.0003122000000000, 0.0014730700000000 ] - [ 0.0003368200000000, -0.0005139700000000, -0.0014835600000000 ] - [ 0.0007691300000000, -0.0002123600000000, -0.0001791600000000 ] - [ 0.0023707100000000, -0.0001292300000000, 0.0033671700000000 ] - [ 0.0011701500000000, 0.0006036800000000, -0.0009264100000000 ] - [ 0.0010561400000000, -0.0006480300000000, -0.0022772200000000 ] - [ 0.0003266500000000, 0.0000365700000000, 0.0016656500000000 ] - [ 0.0009583300000000, -0.0000786200000000, -0.0000411500000000 ] - [ 0.0001488600000000, -0.0004807700000000, -0.0013459500000000 ] - [ -0.0030195300000000, 0.0040187400000000, -0.0005830500000000 ] - [ -0.0079184800000000, -0.0039579100000000, 0.0015485300000000 ] - [ 0.0015428900000000, -0.0043882000000000, -0.0012001600000000 ] - [ 0.0396852700000000, -0.0113185200000000, 0.0105962800000000 ] - [ 0.0691596600000000, -0.0030434000000000, -0.0288584000000000 ] - [ 0.0459034500000000, 0.0164573100000000, 0.0162040100000000 ] - [ -0.0020969000000000, -0.0024082900000000, 0.0004232600000000 ] - [ 0.0000712300000000, -0.0002118200000000, 0.0009544700000000 ] - [ -0.0030939900000000, 0.0007617500000000, -0.0011480600000000 ] - [ 0.0004362900000000, 0.0016185100000000, -0.0008594800000000 ] - [ -0.0042896300000000, -0.0026681200000000, -0.0032705700000000 ] - [ -0.0059659500000000, 0.0035378100000000, 0.0043040400000000 ] - [ -0.0022311800000000, -0.0024170900000000, 0.0003061600000000 ] - [ 0.0000788800000000, -0.0000732700000000, 0.0008235400000000 ] - [ -0.0030206900000000, 0.0007032400000000, -0.0012370100000000 ] - [ 0.0002875500000000, 0.0018714500000000, -0.0010329200000000 ] - [ -0.0057131300000000, 0.0035368900000000, 0.0041931500000000 ] - [ -0.0043397200000000, -0.0028596800000000, -0.0034218300000000 ] - [ -0.0029354400000000, 0.0039999100000000, -0.0004782600000000 ] - [ -0.0079206100000000, -0.0040246100000000, 0.0016596000000000 ] - [ 0.0015178700000000, -0.0042820200000000, -0.0010656100000000 ] - [ 0.0396818800000000, -0.0118951900000000, 0.0109960600000000 ] - [ 0.0462209800000000, 0.0174744600000000, 0.0171304800000000 ] - [ 0.0660934300000000, -0.0026642400000000, -0.0260993100000000 ] - [ -0.0093806000000000, 0.0000008900000000, -0.0000686400000000 ] - [ -0.0094848800000000, 0.0000474500000000, 0.0000673800000000 ] - [ 0.0004004900000000, 0.0001681900000000, -0.0002292100000000 ] - [ 0.0010297100000000, -0.0003170700000000, 0.0002232600000000 ] - [ 0.0010381200000000, -0.0003390000000000, -0.0001320600000000 ] - [ 0.0003869100000000, 0.0001853600000000, 0.0001417800000000 ] - [ -0.0008137100000000, -0.0007251600000000, -0.0005508500000000 ] - [ 0.0011586000000000, 0.0001759500000000, 0.0004604100000000 ] - [ -0.0006044100000000, 0.0007097700000000, -0.0000390000000000 ] - [ -0.0004358400000000, -0.0009507800000000, -0.0005277200000000 ] - [ 0.0007639900000000, -0.0000274900000000, 0.0005202400000000 ] - [ -0.0006104000000000, 0.0011514700000000, 0.0000171700000000 ] - [ 0.0013801400000000, 0.0053637000000000, 0.0038298300000000 ] - [ 0.0013527700000000, -0.0047615100000000, 0.0054272800000000 ] - [ 0.0102623400000000, -0.0003646800000000, -0.0095585000000000 ] - [ 0.0321640800000000, -0.0039293200000000, 0.0154250600000000 ] - [ -0.0000340600000000, 0.0195904500000000, -0.0079154000000000 ] - [ -0.0039196200000000, -0.0200312700000000, -0.0076353300000000 ] - [ 0.0324596800000000, -0.0038395000000000, 0.0157768300000000 ] - [ 0.0002263800000000, 0.0193085400000000, -0.0078368400000000 ] - [ -0.0039771800000000, -0.0200110000000000, -0.0076643500000000 ] - [ 0.0017937700000000, 0.0052870100000000, 0.0039763700000000 ] - [ 0.0010252000000000, -0.0050265800000000, 0.0055917400000000 ] - [ 0.0100598500000000, 0.0000372200000000, -0.0092921500000000 ] - [ -0.3319467700000000, 0.0000001400000000, 0.0000092700000000 ] - [ -0.0078412300000000, 0.0011097000000000, 0.0000044000000000 ] - [ 0.0055740400000000, -0.0000124400000000, -0.0000996700000000 ] - [ -0.0039854000000000, 0.0053811600000000, 0.0000026100000000 ] - [ 0.0057669900000000, 0.0000113400000000, 0.0000963600000000 ] - [ -0.0039466600000000, 0.0053708000000000, -0.0000105400000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002185200000000, 0.0003695800000000, -0.0048227500000000 ] - [ 0.0002108100000000, -0.0003740300000000, -0.0048227500000000 ] - [ -0.0004293300000000, 0.0000044500000000, -0.0048227500000000 ] - [ -0.0001893300000000, -0.0009914000000000, -0.0003361000000000 ] - [ -0.0007639200000000, 0.0006596600000000, -0.0003361000000000 ] - [ 0.0009532400000000, 0.0003317400000000, -0.0003361000000000 ] - [ 0.0002736300000000, 0.0003561000000000, -0.0047697600000000 ] - [ 0.0001715700000000, -0.0004150200000000, -0.0047697600000000 ] - [ -0.0004452000000000, 0.0000589200000000, -0.0047697600000000 ] - [ -0.0001456700000000, -0.0011252200000000, -0.0002665300000000 ] - [ 0.0010473100000000, 0.0004364600000000, -0.0002665300000000 ] - [ -0.0009016400000000, 0.0006887600000000, -0.0002665300000000 ] - [ -0.0036173600000000, 0.0009814500000000, 0.0012533000000000 ] - [ 0.0026586400000000, 0.0026420000000000, 0.0012533000000000 ] - [ 0.0009587200000000, -0.0036234500000000, 0.0012533000000000 ] - [ 0.0101178500000000, -0.0194471800000000, 0.0547113100000000 ] - [ -0.0219006800000000, 0.0009612800000000, 0.0547113100000000 ] - [ 0.0117828300000000, 0.0184859000000000, 0.0547113100000000 ] - [ 0.0016149200000000, 0.0011915900000000, 0.0002318800000000 ] - [ 0.0002244900000000, -0.0019943500000000, 0.0002318800000000 ] - [ -0.0018394000000000, 0.0008027700000000, 0.0002318800000000 ] - [ -0.0001687700000000, 0.0029339800000000, -0.0033477200000000 ] - [ -0.0024565200000000, -0.0016131500000000, -0.0033477200000000 ] - [ 0.0026252900000000, -0.0013208400000000, -0.0033477200000000 ] - [ 0.0015276600000000, 0.0011806600000000, 0.0001212200000000 ] - [ 0.0002586500000000, -0.0019133200000000, 0.0001212200000000 ] - [ -0.0017863100000000, 0.0007326700000000, 0.0001212200000000 ] - [ -0.0002449800000000, 0.0031044700000000, -0.0034721700000000 ] - [ 0.0028110400000000, -0.0013400800000000, -0.0034721700000000 ] - [ -0.0025660600000000, -0.0017643900000000, -0.0034721700000000 ] - [ -0.0035662200000000, 0.0009800600000000, 0.0013405600000000 ] - [ 0.0026318700000000, 0.0025984100000000, 0.0013405600000000 ] - [ 0.0009343500000000, -0.0035784700000000, 0.0013405600000000 ] - [ 0.0108793100000000, -0.0212172900000000, 0.0557008900000000 ] - [ 0.0129350500000000, 0.0200304000000000, 0.0557008900000000 ] - [ -0.0238143600000000, 0.0011868800000000, 0.0557008900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0270746200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0267101200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001132200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002779400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005421900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001527300000000 ] - [ -0.0010414200000000, 0.0007586200000000, 0.0018189800000000 ] - [ 0.0011777000000000, 0.0005225900000000, 0.0018189800000000 ] - [ -0.0001362700000000, -0.0012812100000000, 0.0018189800000000 ] - [ -0.0007888700000000, 0.0006061900000000, 0.0018351300000000 ] - [ 0.0009194200000000, 0.0003800900000000, 0.0018351300000000 ] - [ -0.0001305400000000, -0.0009862800000000, 0.0018351300000000 ] - [ 0.0035055400000000, 0.0071596400000000, 0.0064845100000000 ] - [ 0.0044476600000000, -0.0066157100000000, 0.0064845100000000 ] - [ -0.0079532000000000, -0.0005439400000000, 0.0064845100000000 ] - [ 0.0142069900000000, -0.0021589300000000, -0.0098266600000000 ] - [ -0.0089731800000000, -0.0112241500000000, -0.0098266600000000 ] - [ -0.0052338100000000, 0.0133830800000000, -0.0098266600000000 ] - [ 0.0141421300000000, -0.0020067900000000, -0.0098409700000000 ] - [ -0.0088089900000000, -0.0112440500000000, -0.0098409700000000 ] - [ -0.0053331400000000, 0.0132508400000000, -0.0098409700000000 ] - [ 0.0038295100000000, 0.0071029500000000, 0.0066415100000000 ] - [ 0.0042365800000000, -0.0068679300000000, 0.0066415100000000 ] - [ -0.0080660900000000, -0.0002350200000000, 0.0066415100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3460924200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028794100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041460100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007367100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041519800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008042400000000 ]