# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d940c9b-a800-4631-9fd3-c896e203d8b8/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 K6Sn25 / P4_332 (212) / materials id 571066](https://mdr.nims.go.jp/datasets/b85a8bab-b385-477c-a4f2-ffaa8e28a252) ## 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: "P4_332" number: 212 Hall_symbol: "P 4acd 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 16.235998920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.235998920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.235998920000000 ] # c points: - symbol: K # 1 coordinates: [ 0.625000000000000, 0.185694900000000, 0.064305100000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.064305100000000, 0.625000000000000, 0.185694900000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.875000000000000, 0.814305100000000, 0.564305100000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.814305100000000, 0.564305100000000, 0.875000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.185694900000000, 0.064305100000000, 0.625000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 39.098300 - symbol: K # 7 coordinates: [ 0.191865200000000, 0.691865200000000, 0.808134800000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.441865200000000, 0.558134800000000, 0.058134800000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.058134800000000, 0.441865200000000, 0.558134800000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 39.098300 - symbol: K # 11 coordinates: [ 0.435694900000000, 0.375000000000000, 0.685694900000000 ] mass: 39.098300 - symbol: K # 12 coordinates: [ 0.375000000000000, 0.685694900000000, 0.435694900000000 ] mass: 39.098300 - symbol: K # 13 coordinates: [ 0.558134800000000, 0.058134800000000, 0.441865200000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.935694900000000, 0.125000000000000, 0.314305100000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.941865200000000, 0.941865200000000, 0.941865200000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.808134800000000, 0.191865200000000, 0.691865200000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.564305100000000, 0.875000000000000, 0.814305100000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.691865200000000, 0.808134800000000, 0.191865200000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.685694900000000, 0.435694900000000, 0.375000000000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.308134800000000, 0.308134800000000, 0.308134800000000 ] mass: 39.098300 - symbol: K # 23 coordinates: [ 0.314305100000000, 0.935694900000000, 0.125000000000000 ] mass: 39.098300 - symbol: K # 24 coordinates: [ 0.125000000000000, 0.314305100000000, 0.935694900000000 ] mass: 39.098300 - symbol: Sn # 25 coordinates: [ 0.221626170000000, 0.278373830000000, 0.721626170000000 ] mass: 118.710000 - symbol: Sn # 26 coordinates: [ 0.294720090000000, 0.546961920000000, 0.245832320000000 ] mass: 118.710000 - symbol: Sn # 27 coordinates: [ 0.796961920000000, 0.044720090000000, 0.504167680000000 ] mass: 118.710000 - symbol: Sn # 28 coordinates: [ 0.528373830000000, 0.971626170000000, 0.028373830000000 ] mass: 118.710000 - symbol: Sn # 29 coordinates: [ 0.761468780000000, 0.933277800000000, 0.376069010000000 ] mass: 118.710000 - symbol: Sn # 30 coordinates: [ 0.339376370000000, 0.902488820000000, 0.833091310000000 ] mass: 118.710000 - symbol: Sn # 31 coordinates: [ 0.160623630000000, 0.097511180000000, 0.333091310000000 ] mass: 118.710000 - symbol: Sn # 32 coordinates: [ 0.278373830000000, 0.721626170000000, 0.221626170000000 ] mass: 118.710000 - symbol: Sn # 33 coordinates: [ 0.916908690000000, 0.152488820000000, 0.089376370000000 ] mass: 118.710000 - symbol: Sn # 34 coordinates: [ 0.721626170000000, 0.221626170000000, 0.278373830000000 ] mass: 118.710000 - symbol: Sn # 35 coordinates: [ 0.875000000000000, 0.170137520000000, 0.920137520000000 ] mass: 118.710000 - symbol: Sn # 36 coordinates: [ 0.089376370000000, 0.916908690000000, 0.152488820000000 ] mass: 118.710000 - symbol: Sn # 37 coordinates: [ 0.839376370000000, 0.597511180000000, 0.166908690000000 ] mass: 118.710000 - symbol: Sn # 38 coordinates: [ 0.203038080000000, 0.544720090000000, 0.995832320000000 ] mass: 118.710000 - symbol: Sn # 39 coordinates: [ 0.847511180000000, 0.589376370000000, 0.583091310000000 ] mass: 118.710000 - symbol: Sn # 40 coordinates: [ 0.652488820000000, 0.410623630000000, 0.083091310000000 ] mass: 118.710000 - symbol: Sn # 41 coordinates: [ 0.546961920000000, 0.245832320000000, 0.294720090000000 ] mass: 118.710000 - symbol: Sn # 42 coordinates: [ 0.375000000000000, 0.329862480000000, 0.079862480000000 ] mass: 118.710000 - symbol: Sn # 43 coordinates: [ 0.175354710000000, 0.175354710000000, 0.175354710000000 ] mass: 118.710000 - symbol: Sn # 44 coordinates: [ 0.745832320000000, 0.205279910000000, 0.453038080000000 ] mass: 118.710000 - symbol: Sn # 45 coordinates: [ 0.004167680000000, 0.703038080000000, 0.955279910000000 ] mass: 118.710000 - symbol: Sn # 46 coordinates: [ 0.420137520000000, 0.625000000000000, 0.829862480000000 ] mass: 118.710000 - symbol: Sn # 47 coordinates: [ 0.683277800000000, 0.988531220000000, 0.626069010000000 ] mass: 118.710000 - symbol: Sn # 48 coordinates: [ 0.402488820000000, 0.666908690000000, 0.660623630000000 ] mass: 118.710000 - symbol: Sn # 49 coordinates: [ 0.626069010000000, 0.683277800000000, 0.988531220000000 ] mass: 118.710000 - symbol: Sn # 50 coordinates: [ 0.046961920000000, 0.254167680000000, 0.705279910000000 ] mass: 118.710000 - symbol: Sn # 51 coordinates: [ 0.495832320000000, 0.296961920000000, 0.455279910000000 ] mass: 118.710000 - symbol: Sn # 52 coordinates: [ 0.902488820000000, 0.833091310000000, 0.339376370000000 ] mass: 118.710000 - symbol: Sn # 53 coordinates: [ 0.238531220000000, 0.433277800000000, 0.123930990000000 ] mass: 118.710000 - symbol: Sn # 54 coordinates: [ 0.028373830000000, 0.528373830000000, 0.971626170000000 ] mass: 118.710000 - symbol: Sn # 55 coordinates: [ 0.079862480000000, 0.375000000000000, 0.329862480000000 ] mass: 118.710000 - symbol: Sn # 56 coordinates: [ 0.254167680000000, 0.705279910000000, 0.046961920000000 ] mass: 118.710000 - symbol: Sn # 57 coordinates: [ 0.453038080000000, 0.745832320000000, 0.205279910000000 ] mass: 118.710000 - symbol: Sn # 58 coordinates: [ 0.011468780000000, 0.126069010000000, 0.816722200000000 ] mass: 118.710000 - symbol: Sn # 59 coordinates: [ 0.953038080000000, 0.754167680000000, 0.794720090000000 ] mass: 118.710000 - symbol: Sn # 60 coordinates: [ 0.754167680000000, 0.794720090000000, 0.953038080000000 ] mass: 118.710000 - symbol: Sn # 61 coordinates: [ 0.511468780000000, 0.373930990000000, 0.183277800000000 ] mass: 118.710000 - symbol: Sn # 62 coordinates: [ 0.347511180000000, 0.910623630000000, 0.416908690000000 ] mass: 118.710000 - symbol: Sn # 63 coordinates: [ 0.416908690000000, 0.347511180000000, 0.910623630000000 ] mass: 118.710000 - symbol: Sn # 64 coordinates: [ 0.245832320000000, 0.294720090000000, 0.546961920000000 ] mass: 118.710000 - symbol: Sn # 65 coordinates: [ 0.261468780000000, 0.566722200000000, 0.623930990000000 ] mass: 118.710000 - symbol: Sn # 66 coordinates: [ 0.920137520000000, 0.875000000000000, 0.170137520000000 ] mass: 118.710000 - symbol: Sn # 67 coordinates: [ 0.873930990000000, 0.316722200000000, 0.488531220000000 ] mass: 118.710000 - symbol: Sn # 68 coordinates: [ 0.083091310000000, 0.652488820000000, 0.410623630000000 ] mass: 118.710000 - symbol: Sn # 69 coordinates: [ 0.566722200000000, 0.623930990000000, 0.261468780000000 ] mass: 118.710000 - symbol: Sn # 70 coordinates: [ 0.833091310000000, 0.339376370000000, 0.902488820000000 ] mass: 118.710000 - symbol: Sn # 71 coordinates: [ 0.170137520000000, 0.920137520000000, 0.875000000000000 ] mass: 118.710000 - symbol: Sn # 72 coordinates: [ 0.166908690000000, 0.839376370000000, 0.597511180000000 ] mass: 118.710000 - symbol: Sn # 73 coordinates: [ 0.074645290000000, 0.074645290000000, 0.074645290000000 ] mass: 118.710000 - symbol: Sn # 74 coordinates: [ 0.373930990000000, 0.183277800000000, 0.511468780000000 ] mass: 118.710000 - symbol: Sn # 75 coordinates: [ 0.183277800000000, 0.511468780000000, 0.373930990000000 ] mass: 118.710000 - symbol: Sn # 76 coordinates: [ 0.574645290000000, 0.425354710000000, 0.925354710000000 ] mass: 118.710000 - symbol: Sn # 77 coordinates: [ 0.703038080000000, 0.955279910000000, 0.004167680000000 ] mass: 118.710000 - symbol: Sn # 78 coordinates: [ 0.425354710000000, 0.925354710000000, 0.574645290000000 ] mass: 118.710000 - symbol: Sn # 79 coordinates: [ 0.471626170000000, 0.471626170000000, 0.471626170000000 ] mass: 118.710000 - symbol: Sn # 80 coordinates: [ 0.955279910000000, 0.004167680000000, 0.703038080000000 ] mass: 118.710000 - symbol: Sn # 81 coordinates: [ 0.125000000000000, 0.670137520000000, 0.579862480000000 ] mass: 118.710000 - symbol: Sn # 82 coordinates: [ 0.579862480000000, 0.125000000000000, 0.670137520000000 ] mass: 118.710000 - symbol: Sn # 83 coordinates: [ 0.705279910000000, 0.046961920000000, 0.254167680000000 ] mass: 118.710000 - symbol: Sn # 84 coordinates: [ 0.910623630000000, 0.416908690000000, 0.347511180000000 ] mass: 118.710000 - symbol: Sn # 85 coordinates: [ 0.995832320000000, 0.203038080000000, 0.544720090000000 ] mass: 118.710000 - symbol: Sn # 86 coordinates: [ 0.829862480000000, 0.420137520000000, 0.625000000000000 ] mass: 118.710000 - symbol: Sn # 87 coordinates: [ 0.670137520000000, 0.579862480000000, 0.125000000000000 ] mass: 118.710000 - symbol: Sn # 88 coordinates: [ 0.933277800000000, 0.376069010000000, 0.761468780000000 ] mass: 118.710000 - symbol: Sn # 89 coordinates: [ 0.544720090000000, 0.995832320000000, 0.203038080000000 ] mass: 118.710000 - symbol: Sn # 90 coordinates: [ 0.876069010000000, 0.738531220000000, 0.066722200000000 ] mass: 118.710000 - symbol: Sn # 91 coordinates: [ 0.488531220000000, 0.873930990000000, 0.316722200000000 ] mass: 118.710000 - symbol: Sn # 92 coordinates: [ 0.123930990000000, 0.238531220000000, 0.433277800000000 ] mass: 118.710000 - symbol: Sn # 93 coordinates: [ 0.623930990000000, 0.261468780000000, 0.566722200000000 ] mass: 118.710000 - symbol: Sn # 94 coordinates: [ 0.660623630000000, 0.402488820000000, 0.666908690000000 ] mass: 118.710000 - symbol: Sn # 95 coordinates: [ 0.044720090000000, 0.504167680000000, 0.796961920000000 ] mass: 118.710000 - symbol: Sn # 96 coordinates: [ 0.675354710000000, 0.324645290000000, 0.824645290000000 ] mass: 118.710000 - symbol: Sn # 97 coordinates: [ 0.925354710000000, 0.574645290000000, 0.425354710000000 ] mass: 118.710000 - symbol: Sn # 98 coordinates: [ 0.738531220000000, 0.066722200000000, 0.876069010000000 ] mass: 118.710000 - symbol: Sn # 99 coordinates: [ 0.666908690000000, 0.660623630000000, 0.402488820000000 ] mass: 118.710000 - symbol: Sn # 100 coordinates: [ 0.778373830000000, 0.778373830000000, 0.778373830000000 ] mass: 118.710000 - symbol: Sn # 101 coordinates: [ 0.455279910000000, 0.495832320000000, 0.296961920000000 ] mass: 118.710000 - symbol: Sn # 102 coordinates: [ 0.152488820000000, 0.089376370000000, 0.916908690000000 ] mass: 118.710000 - symbol: Sn # 103 coordinates: [ 0.824645290000000, 0.675354710000000, 0.324645290000000 ] mass: 118.710000 - symbol: Sn # 104 coordinates: [ 0.589376370000000, 0.583091310000000, 0.847511180000000 ] mass: 118.710000 - symbol: Sn # 105 coordinates: [ 0.376069010000000, 0.761468780000000, 0.933277800000000 ] mass: 118.710000 - symbol: Sn # 106 coordinates: [ 0.097511180000000, 0.333091310000000, 0.160623630000000 ] mass: 118.710000 - symbol: Sn # 107 coordinates: [ 0.597511180000000, 0.166908690000000, 0.839376370000000 ] mass: 118.710000 - symbol: Sn # 108 coordinates: [ 0.971626170000000, 0.028373830000000, 0.528373830000000 ] mass: 118.710000 - symbol: Sn # 109 coordinates: [ 0.329862480000000, 0.079862480000000, 0.375000000000000 ] mass: 118.710000 - symbol: Sn # 110 coordinates: [ 0.504167680000000, 0.796961920000000, 0.044720090000000 ] mass: 118.710000 - symbol: Sn # 111 coordinates: [ 0.410623630000000, 0.083091310000000, 0.652488820000000 ] mass: 118.710000 - symbol: Sn # 112 coordinates: [ 0.583091310000000, 0.847511180000000, 0.589376370000000 ] mass: 118.710000 - symbol: Sn # 113 coordinates: [ 0.433277800000000, 0.123930990000000, 0.238531220000000 ] mass: 118.710000 - symbol: Sn # 114 coordinates: [ 0.988531220000000, 0.626069010000000, 0.683277800000000 ] mass: 118.710000 - symbol: Sn # 115 coordinates: [ 0.316722200000000, 0.488531220000000, 0.873930990000000 ] mass: 118.710000 - symbol: Sn # 116 coordinates: [ 0.296961920000000, 0.455279910000000, 0.495832320000000 ] mass: 118.710000 - symbol: Sn # 117 coordinates: [ 0.324645290000000, 0.824645290000000, 0.675354710000000 ] mass: 118.710000 - symbol: Sn # 118 coordinates: [ 0.126069010000000, 0.816722200000000, 0.011468780000000 ] mass: 118.710000 - symbol: Sn # 119 coordinates: [ 0.794720090000000, 0.953038080000000, 0.754167680000000 ] mass: 118.710000 - symbol: Sn # 120 coordinates: [ 0.333091310000000, 0.160623630000000, 0.097511180000000 ] mass: 118.710000 - symbol: Sn # 121 coordinates: [ 0.066722200000000, 0.876069010000000, 0.738531220000000 ] mass: 118.710000 - symbol: Sn # 122 coordinates: [ 0.625000000000000, 0.829862480000000, 0.420137520000000 ] mass: 118.710000 - symbol: Sn # 123 coordinates: [ 0.816722200000000, 0.011468780000000, 0.126069010000000 ] mass: 118.710000 - symbol: Sn # 124 coordinates: [ 0.205279910000000, 0.453038080000000, 0.745832320000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.061591529103157, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.061591529103157, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.061591529103157 ] # c*unit_cell: lattice: - [ 16.235998920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.235998920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.235998920000000 ] # c points: - symbol: K # 1 coordinates: [ 0.625000000000000, 0.185694900000000, 0.064305100000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.064305100000000, 0.625000000000000, 0.185694900000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.875000000000000, 0.814305100000000, 0.564305100000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.814305100000000, 0.564305100000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.185694900000000, 0.064305100000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.191865200000000, 0.691865200000000, 0.808134800000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.441865200000000, 0.558134800000000, 0.058134800000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.058134800000000, 0.441865200000000, 0.558134800000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.435694900000000, 0.375000000000000, 0.685694900000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.375000000000000, 0.685694900000000, 0.435694900000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.558134800000000, 0.058134800000000, 0.441865200000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.935694900000000, 0.125000000000000, 0.314305100000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.941865200000000, 0.941865200000000, 0.941865200000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.808134800000000, 0.191865200000000, 0.691865200000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.564305100000000, 0.875000000000000, 0.814305100000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.691865200000000, 0.808134800000000, 0.191865200000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.685694900000000, 0.435694900000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.308134800000000, 0.308134800000000, 0.308134800000000 ] mass: 39.098300 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.314305100000000, 0.935694900000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.125000000000000, 0.314305100000000, 0.935694900000000 ] mass: 39.098300 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.221626170000000, 0.278373830000000, 0.721626170000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.294720090000000, 0.546961920000000, 0.245832320000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.796961920000000, 0.044720090000000, 0.504167680000000 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.528373830000000, 0.971626170000000, 0.028373830000000 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.761468780000000, 0.933277800000000, 0.376069010000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.339376370000000, 0.902488820000000, 0.833091310000000 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.160623630000000, 0.097511180000000, 0.333091310000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.278373830000000, 0.721626170000000, 0.221626170000000 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.916908690000000, 0.152488820000000, 0.089376370000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.721626170000000, 0.221626170000000, 0.278373830000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.875000000000000, 0.170137520000000, 0.920137520000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.089376370000000, 0.916908690000000, 0.152488820000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 37 coordinates: [ 0.839376370000000, 0.597511180000000, 0.166908690000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.203038080000000, 0.544720090000000, 0.995832320000000 ] mass: 118.710000 reduced_to: 38 - symbol: Sn # 39 coordinates: [ 0.847511180000000, 0.589376370000000, 0.583091310000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.652488820000000, 0.410623630000000, 0.083091310000000 ] mass: 118.710000 reduced_to: 40 - symbol: Sn # 41 coordinates: [ 0.546961920000000, 0.245832320000000, 0.294720090000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.375000000000000, 0.329862480000000, 0.079862480000000 ] mass: 118.710000 reduced_to: 42 - symbol: Sn # 43 coordinates: [ 0.175354710000000, 0.175354710000000, 0.175354710000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.745832320000000, 0.205279910000000, 0.453038080000000 ] mass: 118.710000 reduced_to: 44 - symbol: Sn # 45 coordinates: [ 0.004167680000000, 0.703038080000000, 0.955279910000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.420137520000000, 0.625000000000000, 0.829862480000000 ] mass: 118.710000 reduced_to: 46 - symbol: Sn # 47 coordinates: [ 0.683277800000000, 0.988531220000000, 0.626069010000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.402488820000000, 0.666908690000000, 0.660623630000000 ] mass: 118.710000 reduced_to: 48 - symbol: Sn # 49 coordinates: [ 0.626069010000000, 0.683277800000000, 0.988531220000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.046961920000000, 0.254167680000000, 0.705279910000000 ] mass: 118.710000 reduced_to: 50 - symbol: Sn # 51 coordinates: [ 0.495832320000000, 0.296961920000000, 0.455279910000000 ] mass: 118.710000 reduced_to: 51 - symbol: Sn # 52 coordinates: [ 0.902488820000000, 0.833091310000000, 0.339376370000000 ] mass: 118.710000 reduced_to: 52 - symbol: Sn # 53 coordinates: [ 0.238531220000000, 0.433277800000000, 0.123930990000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.028373830000000, 0.528373830000000, 0.971626170000000 ] mass: 118.710000 reduced_to: 54 - symbol: Sn # 55 coordinates: [ 0.079862480000000, 0.375000000000000, 0.329862480000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.254167680000000, 0.705279910000000, 0.046961920000000 ] mass: 118.710000 reduced_to: 56 - symbol: Sn # 57 coordinates: [ 0.453038080000000, 0.745832320000000, 0.205279910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.011468780000000, 0.126069010000000, 0.816722200000000 ] mass: 118.710000 reduced_to: 58 - symbol: Sn # 59 coordinates: [ 0.953038080000000, 0.754167680000000, 0.794720090000000 ] mass: 118.710000 reduced_to: 59 - symbol: Sn # 60 coordinates: [ 0.754167680000000, 0.794720090000000, 0.953038080000000 ] mass: 118.710000 reduced_to: 60 - symbol: Sn # 61 coordinates: [ 0.511468780000000, 0.373930990000000, 0.183277800000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.347511180000000, 0.910623630000000, 0.416908690000000 ] mass: 118.710000 reduced_to: 62 - symbol: Sn # 63 coordinates: [ 0.416908690000000, 0.347511180000000, 0.910623630000000 ] mass: 118.710000 reduced_to: 63 - symbol: Sn # 64 coordinates: [ 0.245832320000000, 0.294720090000000, 0.546961920000000 ] mass: 118.710000 reduced_to: 64 - symbol: Sn # 65 coordinates: [ 0.261468780000000, 0.566722200000000, 0.623930990000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.920137520000000, 0.875000000000000, 0.170137520000000 ] mass: 118.710000 reduced_to: 66 - symbol: Sn # 67 coordinates: [ 0.873930990000000, 0.316722200000000, 0.488531220000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.083091310000000, 0.652488820000000, 0.410623630000000 ] mass: 118.710000 reduced_to: 68 - symbol: Sn # 69 coordinates: [ 0.566722200000000, 0.623930990000000, 0.261468780000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.833091310000000, 0.339376370000000, 0.902488820000000 ] mass: 118.710000 reduced_to: 70 - symbol: Sn # 71 coordinates: [ 0.170137520000000, 0.920137520000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 71 - symbol: Sn # 72 coordinates: [ 0.166908690000000, 0.839376370000000, 0.597511180000000 ] mass: 118.710000 reduced_to: 72 - symbol: Sn # 73 coordinates: [ 0.074645290000000, 0.074645290000000, 0.074645290000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.373930990000000, 0.183277800000000, 0.511468780000000 ] mass: 118.710000 reduced_to: 74 - symbol: Sn # 75 coordinates: [ 0.183277800000000, 0.511468780000000, 0.373930990000000 ] mass: 118.710000 reduced_to: 75 - symbol: Sn # 76 coordinates: [ 0.574645290000000, 0.425354710000000, 0.925354710000000 ] mass: 118.710000 reduced_to: 76 - symbol: Sn # 77 coordinates: [ 0.703038080000000, 0.955279910000000, 0.004167680000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.425354710000000, 0.925354710000000, 0.574645290000000 ] mass: 118.710000 reduced_to: 78 - symbol: Sn # 79 coordinates: [ 0.471626170000000, 0.471626170000000, 0.471626170000000 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 80 coordinates: [ 0.955279910000000, 0.004167680000000, 0.703038080000000 ] mass: 118.710000 reduced_to: 80 - symbol: Sn # 81 coordinates: [ 0.125000000000000, 0.670137520000000, 0.579862480000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.579862480000000, 0.125000000000000, 0.670137520000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 83 coordinates: [ 0.705279910000000, 0.046961920000000, 0.254167680000000 ] mass: 118.710000 reduced_to: 83 - symbol: Sn # 84 coordinates: [ 0.910623630000000, 0.416908690000000, 0.347511180000000 ] mass: 118.710000 reduced_to: 84 - symbol: Sn # 85 coordinates: [ 0.995832320000000, 0.203038080000000, 0.544720090000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.829862480000000, 0.420137520000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 86 - symbol: Sn # 87 coordinates: [ 0.670137520000000, 0.579862480000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 87 - symbol: Sn # 88 coordinates: [ 0.933277800000000, 0.376069010000000, 0.761468780000000 ] mass: 118.710000 reduced_to: 88 - symbol: Sn # 89 coordinates: [ 0.544720090000000, 0.995832320000000, 0.203038080000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.876069010000000, 0.738531220000000, 0.066722200000000 ] mass: 118.710000 reduced_to: 90 - symbol: Sn # 91 coordinates: [ 0.488531220000000, 0.873930990000000, 0.316722200000000 ] mass: 118.710000 reduced_to: 91 - symbol: Sn # 92 coordinates: [ 0.123930990000000, 0.238531220000000, 0.433277800000000 ] mass: 118.710000 reduced_to: 92 - symbol: Sn # 93 coordinates: [ 0.623930990000000, 0.261468780000000, 0.566722200000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 94 coordinates: [ 0.660623630000000, 0.402488820000000, 0.666908690000000 ] mass: 118.710000 reduced_to: 94 - symbol: Sn # 95 coordinates: [ 0.044720090000000, 0.504167680000000, 0.796961920000000 ] mass: 118.710000 reduced_to: 95 - symbol: Sn # 96 coordinates: [ 0.675354710000000, 0.324645290000000, 0.824645290000000 ] mass: 118.710000 reduced_to: 96 - symbol: Sn # 97 coordinates: [ 0.925354710000000, 0.574645290000000, 0.425354710000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.738531220000000, 0.066722200000000, 0.876069010000000 ] mass: 118.710000 reduced_to: 98 - symbol: Sn # 99 coordinates: [ 0.666908690000000, 0.660623630000000, 0.402488820000000 ] mass: 118.710000 reduced_to: 99 - symbol: Sn # 100 coordinates: [ 0.778373830000000, 0.778373830000000, 0.778373830000000 ] mass: 118.710000 reduced_to: 100 - symbol: Sn # 101 coordinates: [ 0.455279910000000, 0.495832320000000, 0.296961920000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.152488820000000, 0.089376370000000, 0.916908690000000 ] mass: 118.710000 reduced_to: 102 - symbol: Sn # 103 coordinates: [ 0.824645290000000, 0.675354710000000, 0.324645290000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 104 coordinates: [ 0.589376370000000, 0.583091310000000, 0.847511180000000 ] mass: 118.710000 reduced_to: 104 - symbol: Sn # 105 coordinates: [ 0.376069010000000, 0.761468780000000, 0.933277800000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 106 coordinates: [ 0.097511180000000, 0.333091310000000, 0.160623630000000 ] mass: 118.710000 reduced_to: 106 - symbol: Sn # 107 coordinates: [ 0.597511180000000, 0.166908690000000, 0.839376370000000 ] mass: 118.710000 reduced_to: 107 - symbol: Sn # 108 coordinates: [ 0.971626170000000, 0.028373830000000, 0.528373830000000 ] mass: 118.710000 reduced_to: 108 - symbol: Sn # 109 coordinates: [ 0.329862480000000, 0.079862480000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 110 coordinates: [ 0.504167680000000, 0.796961920000000, 0.044720090000000 ] mass: 118.710000 reduced_to: 110 - symbol: Sn # 111 coordinates: [ 0.410623630000000, 0.083091310000000, 0.652488820000000 ] mass: 118.710000 reduced_to: 111 - symbol: Sn # 112 coordinates: [ 0.583091310000000, 0.847511180000000, 0.589376370000000 ] mass: 118.710000 reduced_to: 112 - symbol: Sn # 113 coordinates: [ 0.433277800000000, 0.123930990000000, 0.238531220000000 ] mass: 118.710000 reduced_to: 113 - symbol: Sn # 114 coordinates: [ 0.988531220000000, 0.626069010000000, 0.683277800000000 ] mass: 118.710000 reduced_to: 114 - symbol: Sn # 115 coordinates: [ 0.316722200000000, 0.488531220000000, 0.873930990000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 116 coordinates: [ 0.296961920000000, 0.455279910000000, 0.495832320000000 ] mass: 118.710000 reduced_to: 116 - symbol: Sn # 117 coordinates: [ 0.324645290000000, 0.824645290000000, 0.675354710000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 118 coordinates: [ 0.126069010000000, 0.816722200000000, 0.011468780000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 119 coordinates: [ 0.794720090000000, 0.953038080000000, 0.754167680000000 ] mass: 118.710000 reduced_to: 119 - symbol: Sn # 120 coordinates: [ 0.333091310000000, 0.160623630000000, 0.097511180000000 ] mass: 118.710000 reduced_to: 120 - symbol: Sn # 121 coordinates: [ 0.066722200000000, 0.876069010000000, 0.738531220000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 122 coordinates: [ 0.625000000000000, 0.829862480000000, 0.420137520000000 ] mass: 118.710000 reduced_to: 122 - symbol: Sn # 123 coordinates: [ 0.816722200000000, 0.011468780000000, 0.126069010000000 ] mass: 118.710000 reduced_to: 123 - symbol: Sn # 124 coordinates: [ 0.205279910000000, 0.453038080000000, 0.745832320000000 ] mass: 118.710000 reduced_to: 124supercell: lattice: - [ 16.235998920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.235998920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.235998920000000 ] # c points: - symbol: K # 1 coordinates: [ 0.625000000000000, 0.185694900000000, 0.064305100000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.064305100000000, 0.625000000000000, 0.185694900000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.875000000000000, 0.814305100000000, 0.564305100000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.814305100000000, 0.564305100000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.185694900000000, 0.064305100000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.191865200000000, 0.691865200000000, 0.808134800000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.441865200000000, 0.558134800000000, 0.058134800000000 ] mass: 39.098300 reduced_to: 8 - symbol: K # 9 coordinates: [ 0.058134800000000, 0.441865200000000, 0.558134800000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.435694900000000, 0.375000000000000, 0.685694900000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.375000000000000, 0.685694900000000, 0.435694900000000 ] mass: 39.098300 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.558134800000000, 0.058134800000000, 0.441865200000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.935694900000000, 0.125000000000000, 0.314305100000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.941865200000000, 0.941865200000000, 0.941865200000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.808134800000000, 0.191865200000000, 0.691865200000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.564305100000000, 0.875000000000000, 0.814305100000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.691865200000000, 0.808134800000000, 0.191865200000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.685694900000000, 0.435694900000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.308134800000000, 0.308134800000000, 0.308134800000000 ] mass: 39.098300 reduced_to: 22 - symbol: K # 23 coordinates: [ 0.314305100000000, 0.935694900000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 23 - symbol: K # 24 coordinates: [ 0.125000000000000, 0.314305100000000, 0.935694900000000 ] mass: 39.098300 reduced_to: 24 - symbol: Sn # 25 coordinates: [ 0.221626170000000, 0.278373830000000, 0.721626170000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.294720090000000, 0.546961920000000, 0.245832320000000 ] mass: 118.710000 reduced_to: 26 - symbol: Sn # 27 coordinates: [ 0.796961920000000, 0.044720090000000, 0.504167680000000 ] mass: 118.710000 reduced_to: 27 - symbol: Sn # 28 coordinates: [ 0.528373830000000, 0.971626170000000, 0.028373830000000 ] mass: 118.710000 reduced_to: 28 - symbol: Sn # 29 coordinates: [ 0.761468780000000, 0.933277800000000, 0.376069010000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.339376370000000, 0.902488820000000, 0.833091310000000 ] mass: 118.710000 reduced_to: 30 - symbol: Sn # 31 coordinates: [ 0.160623630000000, 0.097511180000000, 0.333091310000000 ] mass: 118.710000 reduced_to: 31 - symbol: Sn # 32 coordinates: [ 0.278373830000000, 0.721626170000000, 0.221626170000000 ] mass: 118.710000 reduced_to: 32 - symbol: Sn # 33 coordinates: [ 0.916908690000000, 0.152488820000000, 0.089376370000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.721626170000000, 0.221626170000000, 0.278373830000000 ] mass: 118.710000 reduced_to: 34 - symbol: Sn # 35 coordinates: [ 0.875000000000000, 0.170137520000000, 0.920137520000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.089376370000000, 0.916908690000000, 0.152488820000000 ] mass: 118.710000 reduced_to: 36 - symbol: Sn # 37 coordinates: [ 0.839376370000000, 0.597511180000000, 0.166908690000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.203038080000000, 0.544720090000000, 0.995832320000000 ] mass: 118.710000 reduced_to: 38 - symbol: Sn # 39 coordinates: [ 0.847511180000000, 0.589376370000000, 0.583091310000000 ] mass: 118.710000 reduced_to: 39 - symbol: Sn # 40 coordinates: [ 0.652488820000000, 0.410623630000000, 0.083091310000000 ] mass: 118.710000 reduced_to: 40 - symbol: Sn # 41 coordinates: [ 0.546961920000000, 0.245832320000000, 0.294720090000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.375000000000000, 0.329862480000000, 0.079862480000000 ] mass: 118.710000 reduced_to: 42 - symbol: Sn # 43 coordinates: [ 0.175354710000000, 0.175354710000000, 0.175354710000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.745832320000000, 0.205279910000000, 0.453038080000000 ] mass: 118.710000 reduced_to: 44 - symbol: Sn # 45 coordinates: [ 0.004167680000000, 0.703038080000000, 0.955279910000000 ] mass: 118.710000 reduced_to: 45 - symbol: Sn # 46 coordinates: [ 0.420137520000000, 0.625000000000000, 0.829862480000000 ] mass: 118.710000 reduced_to: 46 - symbol: Sn # 47 coordinates: [ 0.683277800000000, 0.988531220000000, 0.626069010000000 ] mass: 118.710000 reduced_to: 47 - symbol: Sn # 48 coordinates: [ 0.402488820000000, 0.666908690000000, 0.660623630000000 ] mass: 118.710000 reduced_to: 48 - symbol: Sn # 49 coordinates: [ 0.626069010000000, 0.683277800000000, 0.988531220000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.046961920000000, 0.254167680000000, 0.705279910000000 ] mass: 118.710000 reduced_to: 50 - symbol: Sn # 51 coordinates: [ 0.495832320000000, 0.296961920000000, 0.455279910000000 ] mass: 118.710000 reduced_to: 51 - symbol: Sn # 52 coordinates: [ 0.902488820000000, 0.833091310000000, 0.339376370000000 ] mass: 118.710000 reduced_to: 52 - symbol: Sn # 53 coordinates: [ 0.238531220000000, 0.433277800000000, 0.123930990000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.028373830000000, 0.528373830000000, 0.971626170000000 ] mass: 118.710000 reduced_to: 54 - symbol: Sn # 55 coordinates: [ 0.079862480000000, 0.375000000000000, 0.329862480000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.254167680000000, 0.705279910000000, 0.046961920000000 ] mass: 118.710000 reduced_to: 56 - symbol: Sn # 57 coordinates: [ 0.453038080000000, 0.745832320000000, 0.205279910000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.011468780000000, 0.126069010000000, 0.816722200000000 ] mass: 118.710000 reduced_to: 58 - symbol: Sn # 59 coordinates: [ 0.953038080000000, 0.754167680000000, 0.794720090000000 ] mass: 118.710000 reduced_to: 59 - symbol: Sn # 60 coordinates: [ 0.754167680000000, 0.794720090000000, 0.953038080000000 ] mass: 118.710000 reduced_to: 60 - symbol: Sn # 61 coordinates: [ 0.511468780000000, 0.373930990000000, 0.183277800000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.347511180000000, 0.910623630000000, 0.416908690000000 ] mass: 118.710000 reduced_to: 62 - symbol: Sn # 63 coordinates: [ 0.416908690000000, 0.347511180000000, 0.910623630000000 ] mass: 118.710000 reduced_to: 63 - symbol: Sn # 64 coordinates: [ 0.245832320000000, 0.294720090000000, 0.546961920000000 ] mass: 118.710000 reduced_to: 64 - symbol: Sn # 65 coordinates: [ 0.261468780000000, 0.566722200000000, 0.623930990000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.920137520000000, 0.875000000000000, 0.170137520000000 ] mass: 118.710000 reduced_to: 66 - symbol: Sn # 67 coordinates: [ 0.873930990000000, 0.316722200000000, 0.488531220000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.083091310000000, 0.652488820000000, 0.410623630000000 ] mass: 118.710000 reduced_to: 68 - symbol: Sn # 69 coordinates: [ 0.566722200000000, 0.623930990000000, 0.261468780000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.833091310000000, 0.339376370000000, 0.902488820000000 ] mass: 118.710000 reduced_to: 70 - symbol: Sn # 71 coordinates: [ 0.170137520000000, 0.920137520000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 71 - symbol: Sn # 72 coordinates: [ 0.166908690000000, 0.839376370000000, 0.597511180000000 ] mass: 118.710000 reduced_to: 72 - symbol: Sn # 73 coordinates: [ 0.074645290000000, 0.074645290000000, 0.074645290000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.373930990000000, 0.183277800000000, 0.511468780000000 ] mass: 118.710000 reduced_to: 74 - symbol: Sn # 75 coordinates: [ 0.183277800000000, 0.511468780000000, 0.373930990000000 ] mass: 118.710000 reduced_to: 75 - symbol: Sn # 76 coordinates: [ 0.574645290000000, 0.425354710000000, 0.925354710000000 ] mass: 118.710000 reduced_to: 76 - symbol: Sn # 77 coordinates: [ 0.703038080000000, 0.955279910000000, 0.004167680000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.425354710000000, 0.925354710000000, 0.574645290000000 ] mass: 118.710000 reduced_to: 78 - symbol: Sn # 79 coordinates: [ 0.471626170000000, 0.471626170000000, 0.471626170000000 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 80 coordinates: [ 0.955279910000000, 0.004167680000000, 0.703038080000000 ] mass: 118.710000 reduced_to: 80 - symbol: Sn # 81 coordinates: [ 0.125000000000000, 0.670137520000000, 0.579862480000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.579862480000000, 0.125000000000000, 0.670137520000000 ] mass: 118.710000 reduced_to: 82 - symbol: Sn # 83 coordinates: [ 0.705279910000000, 0.046961920000000, 0.254167680000000 ] mass: 118.710000 reduced_to: 83 - symbol: Sn # 84 coordinates: [ 0.910623630000000, 0.416908690000000, 0.347511180000000 ] mass: 118.710000 reduced_to: 84 - symbol: Sn # 85 coordinates: [ 0.995832320000000, 0.203038080000000, 0.544720090000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.829862480000000, 0.420137520000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 86 - symbol: Sn # 87 coordinates: [ 0.670137520000000, 0.579862480000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 87 - symbol: Sn # 88 coordinates: [ 0.933277800000000, 0.376069010000000, 0.761468780000000 ] mass: 118.710000 reduced_to: 88 - symbol: Sn # 89 coordinates: [ 0.544720090000000, 0.995832320000000, 0.203038080000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.876069010000000, 0.738531220000000, 0.066722200000000 ] mass: 118.710000 reduced_to: 90 - symbol: Sn # 91 coordinates: [ 0.488531220000000, 0.873930990000000, 0.316722200000000 ] mass: 118.710000 reduced_to: 91 - symbol: Sn # 92 coordinates: [ 0.123930990000000, 0.238531220000000, 0.433277800000000 ] mass: 118.710000 reduced_to: 92 - symbol: Sn # 93 coordinates: [ 0.623930990000000, 0.261468780000000, 0.566722200000000 ] mass: 118.710000 reduced_to: 93 - symbol: Sn # 94 coordinates: [ 0.660623630000000, 0.402488820000000, 0.666908690000000 ] mass: 118.710000 reduced_to: 94 - symbol: Sn # 95 coordinates: [ 0.044720090000000, 0.504167680000000, 0.796961920000000 ] mass: 118.710000 reduced_to: 95 - symbol: Sn # 96 coordinates: [ 0.675354710000000, 0.324645290000000, 0.824645290000000 ] mass: 118.710000 reduced_to: 96 - symbol: Sn # 97 coordinates: [ 0.925354710000000, 0.574645290000000, 0.425354710000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.738531220000000, 0.066722200000000, 0.876069010000000 ] mass: 118.710000 reduced_to: 98 - symbol: Sn # 99 coordinates: [ 0.666908690000000, 0.660623630000000, 0.402488820000000 ] mass: 118.710000 reduced_to: 99 - symbol: Sn # 100 coordinates: [ 0.778373830000000, 0.778373830000000, 0.778373830000000 ] mass: 118.710000 reduced_to: 100 - symbol: Sn # 101 coordinates: [ 0.455279910000000, 0.495832320000000, 0.296961920000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.152488820000000, 0.089376370000000, 0.916908690000000 ] mass: 118.710000 reduced_to: 102 - symbol: Sn # 103 coordinates: [ 0.824645290000000, 0.675354710000000, 0.324645290000000 ] mass: 118.710000 reduced_to: 103 - symbol: Sn # 104 coordinates: [ 0.589376370000000, 0.583091310000000, 0.847511180000000 ] mass: 118.710000 reduced_to: 104 - symbol: Sn # 105 coordinates: [ 0.376069010000000, 0.761468780000000, 0.933277800000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 106 coordinates: [ 0.097511180000000, 0.333091310000000, 0.160623630000000 ] mass: 118.710000 reduced_to: 106 - symbol: Sn # 107 coordinates: [ 0.597511180000000, 0.166908690000000, 0.839376370000000 ] mass: 118.710000 reduced_to: 107 - symbol: Sn # 108 coordinates: [ 0.971626170000000, 0.028373830000000, 0.528373830000000 ] mass: 118.710000 reduced_to: 108 - symbol: Sn # 109 coordinates: [ 0.329862480000000, 0.079862480000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 110 coordinates: [ 0.504167680000000, 0.796961920000000, 0.044720090000000 ] mass: 118.710000 reduced_to: 110 - symbol: Sn # 111 coordinates: [ 0.410623630000000, 0.083091310000000, 0.652488820000000 ] mass: 118.710000 reduced_to: 111 - symbol: Sn # 112 coordinates: [ 0.583091310000000, 0.847511180000000, 0.589376370000000 ] mass: 118.710000 reduced_to: 112 - symbol: Sn # 113 coordinates: [ 0.433277800000000, 0.123930990000000, 0.238531220000000 ] mass: 118.710000 reduced_to: 113 - symbol: Sn # 114 coordinates: [ 0.988531220000000, 0.626069010000000, 0.683277800000000 ] mass: 118.710000 reduced_to: 114 - symbol: Sn # 115 coordinates: [ 0.316722200000000, 0.488531220000000, 0.873930990000000 ] mass: 118.710000 reduced_to: 115 - symbol: Sn # 116 coordinates: [ 0.296961920000000, 0.455279910000000, 0.495832320000000 ] mass: 118.710000 reduced_to: 116 - symbol: Sn # 117 coordinates: [ 0.324645290000000, 0.824645290000000, 0.675354710000000 ] mass: 118.710000 reduced_to: 117 - symbol: Sn # 118 coordinates: [ 0.126069010000000, 0.816722200000000, 0.011468780000000 ] mass: 118.710000 reduced_to: 118 - symbol: Sn # 119 coordinates: [ 0.794720090000000, 0.953038080000000, 0.754167680000000 ] mass: 118.710000 reduced_to: 119 - symbol: Sn # 120 coordinates: [ 0.333091310000000, 0.160623630000000, 0.097511180000000 ] mass: 118.710000 reduced_to: 120 - symbol: Sn # 121 coordinates: [ 0.066722200000000, 0.876069010000000, 0.738531220000000 ] mass: 118.710000 reduced_to: 121 - symbol: Sn # 122 coordinates: [ 0.625000000000000, 0.829862480000000, 0.420137520000000 ] mass: 118.710000 reduced_to: 122 - symbol: Sn # 123 coordinates: [ 0.816722200000000, 0.011468780000000, 0.126069010000000 ] mass: 118.710000 reduced_to: 123 - symbol: Sn # 124 coordinates: [ 0.205279910000000, 0.453038080000000, 0.745832320000000 ] mass: 118.710000 reduced_to: 124displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006456200000000, -0.0071683800000000, -0.0011725100000000 ] - [ 0.0001245200000000, 0.0000270400000000, -0.0001507500000000 ] - [ -0.0000341300000000, 0.0001949800000000, 0.0001844100000000 ] - [ 0.0001596500000000, 0.0001961800000000, 0.0000101300000000 ] - [ -0.0001511200000000, 0.0001483500000000, 0.0000036100000000 ] - [ 0.0000245500000000, -0.0000139300000000, 0.0000272900000000 ] - [ 0.0000741900000000, 0.0000984200000000, -0.0000929800000000 ] - [ 0.0001210400000000, 0.0000032300000000, -0.0000732000000000 ] - [ -0.0000436600000000, 0.0000747800000000, -0.0000888900000000 ] - [ 0.0000541700000000, -0.0000283900000000, -0.0000076800000000 ] - [ -0.0001925600000000, -0.0000000100000000, -0.0001596400000000 ] - [ 0.0000122900000000, -0.0001010700000000, -0.0001845500000000 ] - [ -0.0000935200000000, -0.0000895600000000, 0.0000465100000000 ] - [ -0.0001713600000000, -0.0000305600000000, 0.0001229600000000 ] - [ 0.0000002800000000, 0.0000823600000000, 0.0000840700000000 ] - [ 0.0000727300000000, 0.0001358700000000, 0.0000243700000000 ] - [ -0.0000652400000000, 0.0000307800000000, 0.0001152800000000 ] - [ 0.0001720000000000, 0.0000467800000000, 0.0002421400000000 ] - [ 0.0000399500000000, -0.0000099300000000, 0.0000364500000000 ] - [ -0.0000049100000000, 0.0000110000000000, -0.0000049800000000 ] - [ -0.0001232800000000, -0.0001579700000000, 0.0000151200000000 ] - [ -0.0000956300000000, -0.0000883100000000, -0.0000436600000000 ] - [ 0.0002412900000000, -0.0001574500000000, -0.0000154000000000 ] - [ -0.0000122000000000, 0.0001456700000000, -0.0001564100000000 ] - [ -0.0000958400000000, 0.0001819400000000, -0.0001085200000000 ] - [ -0.0002243000000000, -0.0006465500000000, -0.0005386600000000 ] - [ -0.0006442500000000, -0.0001951400000000, 0.0003540300000000 ] - [ 0.0012827600000000, 0.0017237700000000, 0.0006167600000000 ] - [ -0.0001127800000000, 0.0000543300000000, 0.0005954100000000 ] - [ -0.0002666600000000, -0.0001462600000000, 0.0004421000000000 ] - [ 0.0002759600000000, 0.0001511000000000, 0.0003313900000000 ] - [ 0.0001794700000000, -0.0001219500000000, -0.0001117000000000 ] - [ -0.0003043800000000, -0.0001997900000000, -0.0003061200000000 ] - [ 0.0000389300000000, -0.0005226000000000, 0.0006244900000000 ] - [ -0.0000573000000000, -0.0001622700000000, -0.0002911000000000 ] - [ -0.0004511900000000, -0.0004032800000000, -0.0003104300000000 ] - [ -0.0001097800000000, -0.0000268100000000, -0.0003670900000000 ] - [ 0.0006180700000000, -0.0001666000000000, -0.0004100500000000 ] - [ 0.0001664500000000, -0.0003674500000000, 0.0004119700000000 ] - [ 0.0010552600000000, 0.0043881000000000, 0.0010829700000000 ] - [ -0.0007828100000000, -0.0006926700000000, 0.0001638600000000 ] - [ -0.0001404100000000, 0.0000498000000000, 0.0000658200000000 ] - [ -0.0002851100000000, -0.0002517300000000, -0.0003050800000000 ] - [ -0.0003860700000000, 0.0002315800000000, 0.0005010700000000 ] - [ 0.0004018300000000, 0.0006395100000000, 0.0002542100000000 ] - [ -0.0002520800000000, -0.0001293100000000, 0.0002237300000000 ] - [ 0.0001470400000000, 0.0001949600000000, 0.0005534100000000 ] - [ -0.0001554600000000, -0.0003294600000000, 0.0003464800000000 ] - [ 0.0004185800000000, -0.0001233000000000, 0.0002435300000000 ] - [ -0.0006135000000000, 0.0004190000000000, 0.0001822600000000 ] - [ -0.0004427200000000, -0.0005213400000000, 0.0002064500000000 ] - [ -0.0002273800000000, 0.0003307800000000, -0.0003960000000000 ] - [ 0.0000999500000000, 0.0000127200000000, -0.0003990500000000 ] - [ 0.0002362300000000, 0.0001678400000000, -0.0002782300000000 ] - [ 0.0000462100000000, 0.0000839400000000, 0.0002315500000000 ] - [ 0.0004164400000000, 0.0001373900000000, -0.0006078600000000 ] - [ 0.0006830700000000, -0.0004749600000000, 0.0001309100000000 ] - [ -0.0001989100000000, 0.0005273400000000, 0.0000561200000000 ] - [ 0.0005874900000000, 0.0004462900000000, -0.0002395600000000 ] - [ 0.0004335700000000, -0.0003043900000000, 0.0006450600000000 ] - [ -0.0009287800000000, 0.0004190900000000, 0.0004799800000000 ] - [ 0.0001342500000000, 0.0002666800000000, -0.0003596800000000 ] - [ -0.0003952800000000, 0.0000588300000000, 0.0003303400000000 ] - [ -0.0004779600000000, -0.0001996100000000, -0.0005926800000000 ] - [ -0.0001746100000000, -0.0000065900000000, -0.0004953100000000 ] - [ -0.0000811800000000, 0.0001484300000000, -0.0001435000000000 ] - [ -0.0004546200000000, -0.0000393300000000, 0.0001760700000000 ] - [ 0.0003361100000000, -0.0000810200000000, 0.0002393200000000 ] - [ 0.0000859800000000, -0.0005098100000000, -0.0002192400000000 ] - [ 0.0004749800000000, -0.0001719900000000, -0.0000206800000000 ] - [ -0.0001181400000000, -0.0002329700000000, 0.0000228400000000 ] - [ -0.0003951900000000, -0.0002623800000000, -0.0000077200000000 ] - [ 0.0002528400000000, 0.0003303500000000, 0.0002684900000000 ] - [ -0.0004220800000000, -0.0000928100000000, -0.0002269200000000 ] - [ -0.0000389700000000, -0.0002102600000000, -0.0003562900000000 ] - [ -0.0000755600000000, 0.0000758700000000, -0.0003556700000000 ] - [ 0.0000237500000000, 0.0013775300000000, 0.0007524200000000 ] - [ -0.0002213500000000, -0.0002232800000000, 0.0002329700000000 ] - [ -0.0000281100000000, -0.0001456700000000, -0.0000801900000000 ] - [ 0.0001611500000000, 0.0003654500000000, 0.0006119500000000 ] - [ 0.0001062900000000, -0.0001517700000000, 0.0003412500000000 ] - [ 0.0001128400000000, 0.0000169400000000, -0.0003786000000000 ] - [ -0.0001723100000000, -0.0003613200000000, -0.0004542200000000 ] - [ 0.0002739900000000, -0.0003959200000000, 0.0000771200000000 ] - [ -0.0004038300000000, 0.0006384700000000, -0.0001835800000000 ] - [ 0.0002671200000000, -0.0001370000000000, 0.0000034800000000 ] - [ -0.0002917400000000, -0.0002915400000000, -0.0002159100000000 ] - [ -0.0000162000000000, 0.0004681000000000, -0.0001862300000000 ] - [ 0.0002537200000000, 0.0004296300000000, -0.0001692200000000 ] - [ 0.0004003700000000, 0.0000323900000000, 0.0000554000000000 ] - [ 0.0001608100000000, -0.0005144500000000, 0.0000412900000000 ] - [ -0.0004376000000000, 0.0001548600000000, -0.0000410600000000 ] - [ -0.0005637800000000, -0.0002241500000000, -0.0000871600000000 ] - [ 0.0003131000000000, -0.0000709200000000, -0.0003222300000000 ] - [ -0.0001007600000000, 0.0003887100000000, -0.0006258300000000 ] - [ 0.0000054800000000, 0.0002542700000000, 0.0000596000000000 ] - [ -0.0002129800000000, 0.0001970400000000, -0.0003099000000000 ] - [ -0.0002025500000000, -0.0000503200000000, 0.0011393500000000 ] - [ -0.0003871600000000, 0.0003211400000000, -0.0002154200000000 ] - [ 0.0001380100000000, 0.0000560500000000, -0.0000179200000000 ] - [ 0.0003008500000000, -0.0004697100000000, -0.0007026000000000 ] - [ -0.0002213900000000, -0.0003398300000000, -0.0003503600000000 ] - [ 0.0001979200000000, -0.0002681300000000, 0.0002649700000000 ] - [ -0.0002749300000000, 0.0002632400000000, 0.0001683400000000 ] - [ 0.0006154900000000, -0.0002290700000000, 0.0001463400000000 ] - [ 0.0001210200000000, 0.0003154500000000, 0.0003180800000000 ] - [ 0.0001110100000000, -0.0008926500000000, 0.0001142000000000 ] - [ -0.0002148100000000, 0.0001832600000000, 0.0001419800000000 ] - [ 0.0003001700000000, 0.0001853800000000, 0.0000707000000000 ] - [ 0.0003540900000000, -0.0009584100000000, -0.0001564100000000 ] - [ 0.0001831100000000, 0.0004058600000000, 0.0000299700000000 ] - [ 0.0003337500000000, 0.0002116500000000, -0.0003844600000000 ] - [ 0.0000723200000000, -0.0007208000000000, 0.0000827000000000 ] - [ 0.0002640900000000, 0.0005306500000000, 0.0000465700000000 ] - [ -0.0000391500000000, 0.0002670700000000, -0.0006169200000000 ] - [ -0.0006290500000000, 0.0002576200000000, -0.0004659300000000 ] - [ 0.0002412600000000, 0.0001696600000000, -0.0002997400000000 ] - [ 0.0005680100000000, 0.0000519500000000, -0.0001851900000000 ] - [ -0.0001273500000000, 0.0006365600000000, 0.0003584500000000 ] - [ 0.0004099400000000, 0.0003737300000000, 0.0003215400000000 ] - [ 0.0000068900000000, 0.0004298000000000, 0.0002022700000000 ] - [ -0.0000588200000000, 0.0001699700000000, -0.0002143700000000 ] - [ -0.0003598400000000, -0.0000692200000000, 0.0003799200000000 ] - [ 0.0001455200000000, 0.0005648200000000, -0.0003925800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006500400000000, 0.0067995000000000, 0.0014492100000000 ] - [ 0.0001904500000000, -0.0000267000000000, -0.0001638800000000 ] - [ 0.0000340100000000, 0.0001204600000000, 0.0001304600000000 ] - [ 0.0001556600000000, 0.0001183500000000, -0.0000101100000000 ] - [ -0.0001642600000000, 0.0001664600000000, -0.0000038000000000 ] - [ -0.0000241000000000, 0.0000135400000000, -0.0000265000000000 ] - [ 0.0000760500000000, 0.0000519300000000, -0.0000580500000000 ] - [ 0.0000301000000000, -0.0001534700000000, -0.0000775700000000 ] - [ -0.0001071000000000, 0.0000760400000000, -0.0000614300000000 ] - [ -0.0000521000000000, 0.0000298700000000, 0.0000084500000000 ] - [ -0.0001221400000000, -0.0000002800000000, -0.0001549000000000 ] - [ -0.0000125000000000, -0.0002130200000000, -0.0001305000000000 ] - [ -0.0000573200000000, -0.0000601000000000, 0.0001040800000000 ] - [ -0.0001437200000000, 0.0000306800000000, 0.0001919900000000 ] - [ 0.0001507000000000, 0.0000683500000000, 0.0000675800000000 ] - [ -0.0000731400000000, -0.0001351400000000, -0.0000252900000000 ] - [ -0.0000857700000000, 0.0001199100000000, 0.0000356400000000 ] - [ 0.0001433700000000, -0.0000464300000000, 0.0000731200000000 ] - [ 0.0001115000000000, -0.0001413300000000, 0.0001140000000000 ] - [ 0.0000050100000000, -0.0000116100000000, 0.0000055900000000 ] - [ -0.0001919500000000, -0.0001577700000000, -0.0000151300000000 ] - [ -0.0000551200000000, -0.0000627300000000, -0.0001079600000000 ] - [ 0.0000728000000000, -0.0001573500000000, 0.0000156200000000 ] - [ 0.0000121100000000, 0.0001700400000000, -0.0001589100000000 ] - [ -0.0001957100000000, 0.0001098500000000, -0.0001806500000000 ] - [ -0.0001329800000000, -0.0005984900000000, -0.0002988000000000 ] - [ -0.0006005600000000, -0.0001631200000000, 0.0004834200000000 ] - [ -0.0010231600000000, -0.0020770900000000, -0.0003398400000000 ] - [ -0.0002705900000000, -0.0000483100000000, 0.0003533200000000 ] - [ -0.0003223600000000, -0.0000718600000000, 0.0002924500000000 ] - [ 0.0003101600000000, 0.0000645800000000, 0.0004031300000000 ] - [ 0.0001145400000000, -0.0001720400000000, -0.0001799800000000 ] - [ -0.0004302200000000, -0.0000157200000000, -0.0002811400000000 ] - [ -0.0003317100000000, 0.0002283800000000, -0.0003362400000000 ] - [ 0.0000560800000000, -0.0002127200000000, -0.0000853400000000 ] - [ -0.0001340700000000, -0.0003299900000000, 0.0000975800000000 ] - [ -0.0004803900000000, 0.0002466300000000, -0.0003665300000000 ] - [ 0.0006259700000000, -0.0001904100000000, -0.0004271000000000 ] - [ 0.0000495400000000, -0.0002212200000000, 0.0003234800000000 ] - [ -0.0012460400000000, -0.0036548800000000, -0.0003276800000000 ] - [ -0.0004587200000000, -0.0001471300000000, -0.0005238800000000 ] - [ 0.0001387700000000, 0.0003265500000000, 0.0003081600000000 ] - [ -0.0001600500000000, -0.0001949500000000, -0.0001378600000000 ] - [ -0.0004520800000000, 0.0001265400000000, 0.0007416300000000 ] - [ 0.0004344100000000, 0.0006035600000000, 0.0001043900000000 ] - [ -0.0001274600000000, 0.0001296400000000, 0.0001500900000000 ] - [ -0.0001427700000000, 0.0001892600000000, 0.0003970900000000 ] - [ -0.0000571400000000, -0.0004049500000000, 0.0002392900000000 ] - [ 0.0005315000000000, 0.0001300800000000, 0.0001443900000000 ] - [ -0.0006303200000000, 0.0004163800000000, 0.0001754200000000 ] - [ -0.0003935000000000, -0.0007228200000000, 0.0001514400000000 ] - [ 0.0000148100000000, 0.0004054400000000, -0.0001898700000000 ] - [ 0.0002836000000000, -0.0000066100000000, -0.0005525600000000 ] - [ 0.0000562100000000, 0.0001240700000000, -0.0000124600000000 ] - [ 0.0003297100000000, -0.0000852800000000, 0.0001401500000000 ] - [ 0.0004199200000000, 0.0002205000000000, -0.0006360700000000 ] - [ 0.0005619600000000, -0.0003624500000000, 0.0002268800000000 ] - [ -0.0001850600000000, 0.0004252000000000, -0.0000605200000000 ] - [ 0.0006577100000000, 0.0003905000000000, -0.0001177300000000 ] - [ 0.0004005200000000, -0.0000493200000000, 0.0006014400000000 ] - [ 0.0005326400000000, -0.0013580000000000, -0.0004605600000000 ] - [ 0.0000796600000000, 0.0003184900000000, -0.0003769700000000 ] - [ -0.0003408100000000, 0.0001520800000000, 0.0002536600000000 ] - [ -0.0003584500000000, -0.0001580000000000, -0.0006513800000000 ] - [ -0.0002089100000000, 0.0000037700000000, -0.0004542300000000 ] - [ -0.0002974100000000, -0.0001489500000000, -0.0002308900000000 ] - [ -0.0004989300000000, 0.0000333800000000, 0.0002088100000000 ] - [ 0.0003985000000000, -0.0001348400000000, 0.0003463600000000 ] - [ -0.0000908500000000, -0.0004416100000000, -0.0001657400000000 ] - [ 0.0002621300000000, -0.0004115300000000, -0.0001936800000000 ] - [ -0.0002567400000000, -0.0001400100000000, -0.0000233200000000 ] - [ -0.0003402900000000, -0.0003218200000000, 0.0002223000000000 ] - [ 0.0001917800000000, 0.0001162000000000, 0.0001768100000000 ] - [ -0.0005285400000000, 0.0000988700000000, -0.0001574500000000 ] - [ 0.0000427300000000, -0.0001729400000000, -0.0005936700000000 ] - [ 0.0005194000000000, -0.0005149800000000, -0.0000889600000000 ] - [ 0.0012352500000000, -0.0010532900000000, 0.0000729000000000 ] - [ -0.0002254700000000, -0.0002226200000000, 0.0002119300000000 ] - [ -0.0002631100000000, -0.0001476600000000, -0.0002103100000000 ] - [ 0.0001947500000000, 0.0004712100000000, 0.0006329200000000 ] - [ -0.0001072200000000, -0.0002230900000000, 0.0000352300000000 ] - [ 0.0002668600000000, -0.0000132500000000, 0.0000042100000000 ] - [ 0.0005360500000000, -0.0008855400000000, 0.0013049500000000 ] - [ 0.0003152100000000, -0.0003386000000000, 0.0001420600000000 ] - [ -0.0004314600000000, 0.0006050200000000, -0.0001733800000000 ] - [ 0.0001090400000000, -0.0002381900000000, -0.0000034700000000 ] - [ -0.0000867400000000, 0.0006597200000000, 0.0002099500000000 ] - [ 0.0000207700000000, 0.0004838000000000, -0.0001992400000000 ] - [ -0.0006252400000000, -0.0012855500000000, 0.0014360100000000 ] - [ 0.0005516600000000, 0.0003496900000000, -0.0000597900000000 ] - [ 0.0002240500000000, -0.0004341100000000, -0.0000484400000000 ] - [ -0.0005136100000000, 0.0002285000000000, 0.0000455800000000 ] - [ -0.0003872200000000, -0.0001618800000000, 0.0000825500000000 ] - [ 0.0002740100000000, -0.0001427500000000, -0.0004132200000000 ] - [ -0.0002564500000000, 0.0004479100000000, -0.0006183700000000 ] - [ -0.0004501400000000, 0.0001877400000000, 0.0003825300000000 ] - [ -0.0002340200000000, 0.0002491000000000, -0.0001341400000000 ] - [ 0.0005888200000000, 0.0000473300000000, -0.0001976500000000 ] - [ -0.0003463700000000, 0.0002688500000000, -0.0000035700000000 ] - [ 0.0001537200000000, 0.0002378600000000, 0.0003072500000000 ] - [ 0.0000580000000000, -0.0003688100000000, -0.0005450300000000 ] - [ 0.0000021000000000, -0.0002509600000000, -0.0003851600000000 ] - [ 0.0002475800000000, -0.0001780500000000, 0.0001798600000000 ] - [ -0.0003108300000000, 0.0004687600000000, 0.0000487500000000 ] - [ 0.0003382000000000, -0.0001527400000000, -0.0001421000000000 ] - [ 0.0000962500000000, 0.0004201700000000, 0.0002717100000000 ] - [ 0.0001051800000000, 0.0001604700000000, -0.0006898100000000 ] - [ -0.0000784100000000, 0.0001100100000000, 0.0001499700000000 ] - [ 0.0000779700000000, 0.0001873900000000, -0.0000685200000000 ] - [ 0.0004839700000000, -0.0002812400000000, -0.0002024800000000 ] - [ 0.0004035300000000, 0.0003269500000000, -0.0002474500000000 ] - [ 0.0004006500000000, 0.0000040400000000, -0.0002021400000000 ] - [ -0.0000676800000000, -0.0002294400000000, 0.0003015500000000 ] - [ 0.0001197600000000, 0.0004200200000000, -0.0000437600000000 ] - [ 0.0000338300000000, 0.0001174700000000, -0.0003340900000000 ] - [ -0.0006141500000000, 0.0001009100000000, -0.0003730700000000 ] - [ 0.0002064700000000, 0.0002745400000000, -0.0001457600000000 ] - [ 0.0003840900000000, -0.0000581900000000, -0.0001995900000000 ] - [ -0.0002302400000000, 0.0006070500000000, 0.0004810900000000 ] - [ 0.0003216500000000, 0.0002130100000000, -0.0001056400000000 ] - [ -0.0000127600000000, 0.0005206900000000, 0.0001826800000000 ] - [ 0.0000587800000000, 0.0002065700000000, -0.0001585100000000 ] - [ 0.0003618200000000, -0.0003151200000000, 0.0005731700000000 ] - [ 0.0002120800000000, 0.0006792000000000, -0.0004444700000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004602100000000, -0.0007970100000000, -0.0004986800000000 ] - [ 0.0001843000000000, -0.0000350900000000, -0.0001540000000000 ] - [ 0.0000189600000000, 0.0001241800000000, 0.0001456400000000 ] - [ 0.0001581300000000, 0.0001479400000000, 0.0000100200000000 ] - [ -0.0001307800000000, 0.0001613200000000, -0.0000351900000000 ] - [ 0.0000098500000000, 0.0000070400000000, 0.0000091300000000 ] - [ 0.0000847600000000, 0.0000613600000000, -0.0000688100000000 ] - [ 0.0000973700000000, -0.0000928800000000, -0.0000570800000000 ] - [ -0.0000650700000000, 0.0000820600000000, -0.0000887000000000 ] - [ 0.0001957900000000, 0.0000709000000000, 0.0002193500000000 ] - [ -0.0001584200000000, 0.0000101900000000, -0.0001687500000000 ] - [ 0.0000193000000000, -0.0001696300000000, -0.0001916200000000 ] - [ -0.0001087900000000, -0.0000643100000000, 0.0000414800000000 ] - [ -0.0001116000000000, 0.0000127900000000, 0.0001729300000000 ] - [ 0.0001172100000000, 0.0000420300000000, 0.0000778500000000 ] - [ 0.0001976000000000, 0.0002235100000000, 0.0000725700000000 ] - [ -0.0000530900000000, 0.0000929400000000, 0.0000570900000000 ] - [ 0.0001271900000000, -0.0000125400000000, 0.0001734300000000 ] - [ 0.0000413900000000, -0.0001086000000000, 0.0000849900000000 ] - [ 0.0000059600000000, -0.0000006000000000, -0.0000011100000000 ] - [ -0.0001884700000000, -0.0001427300000000, -0.0000127100000000 ] - [ -0.0000316000000000, -0.0000717700000000, -0.0001075300000000 ] - [ 0.0002056300000000, -0.0001438200000000, 0.0000126100000000 ] - [ 0.0000366900000000, 0.0001708900000000, -0.0001460900000000 ] - [ -0.0001331200000000, 0.0000963400000000, -0.0001049400000000 ] - [ -0.0001825800000000, -0.0005994600000000, -0.0003668500000000 ] - [ -0.0005906400000000, -0.0001737700000000, 0.0003881200000000 ] - [ 0.0002583300000000, 0.0009103900000000, 0.0003381800000000 ] - [ -0.0001035500000000, 0.0000004300000000, 0.0004254900000000 ] - [ -0.0003339600000000, -0.0001333600000000, 0.0003877000000000 ] - [ 0.0002603300000000, 0.0002001400000000, 0.0003769500000000 ] - [ 0.0001690400000000, -0.0001854900000000, -0.0001614500000000 ] - [ -0.0005440900000000, 0.0001660700000000, -0.0002164300000000 ] - [ -0.0000523600000000, 0.0000314600000000, 0.0012252400000000 ] - [ 0.0000936500000000, -0.0000673300000000, -0.0003109800000000 ] - [ -0.0003331300000000, -0.0003576600000000, -0.0000225500000000 ] - [ -0.0002694400000000, 0.0001143200000000, -0.0003520000000000 ] - [ 0.0005831700000000, -0.0001619000000000, -0.0003670600000000 ] - [ 0.0000792000000000, -0.0002491200000000, 0.0004127900000000 ] - [ -0.0004911800000000, 0.0007161600000000, 0.0004791300000000 ] - [ -0.0007501000000000, -0.0004777300000000, -0.0007275400000000 ] - [ 0.0000901200000000, 0.0000595900000000, 0.0003002800000000 ] - [ -0.0002586100000000, -0.0002265100000000, -0.0002473200000000 ] - [ -0.0002855900000000, 0.0001842200000000, 0.0004241300000000 ] - [ 0.0004141100000000, 0.0006208200000000, 0.0001697500000000 ] - [ -0.0001819200000000, -0.0000142200000000, 0.0002005400000000 ] - [ -0.0000609800000000, 0.0001789600000000, 0.0004551400000000 ] - [ -0.0001479600000000, -0.0003224200000000, 0.0003477000000000 ] - [ 0.0003655300000000, -0.0000481800000000, 0.0002375700000000 ] - [ -0.0006569400000000, 0.0004629700000000, 0.0002084400000000 ] - [ -0.0002975100000000, -0.0006433000000000, 0.0002039400000000 ] - [ -0.0000943900000000, 0.0004039100000000, -0.0002389500000000 ] - [ 0.0002787900000000, -0.0000100200000000, -0.0005264700000000 ] - [ 0.0001744100000000, 0.0002020000000000, -0.0002128700000000 ] - [ 0.0001529600000000, 0.0000145900000000, 0.0001893500000000 ] - [ 0.0004135900000000, 0.0001734400000000, -0.0005672700000000 ] - [ 0.0006501000000000, -0.0004443300000000, 0.0001969400000000 ] - [ -0.0000965700000000, 0.0004304700000000, -0.0000210300000000 ] - [ 0.0006194100000000, 0.0004310800000000, -0.0001412300000000 ] - [ 0.0005316500000000, -0.0001667100000000, 0.0005951500000000 ] - [ -0.0000215500000000, -0.0010221200000000, -0.0003341600000000 ] - [ 0.0001347300000000, 0.0003573500000000, -0.0003317300000000 ] - [ -0.0003506500000000, 0.0001948700000000, 0.0003742800000000 ] - [ -0.0004139900000000, -0.0001986700000000, -0.0006212500000000 ] - [ -0.0001726700000000, -0.0000409500000000, -0.0005115300000000 ] - [ -0.0001457000000000, 0.0000075200000000, -0.0001716200000000 ] - [ -0.0004096500000000, 0.0000683200000000, 0.0002016300000000 ] - [ 0.0003619600000000, -0.0001492800000000, 0.0002824800000000 ] - [ -0.0000731800000000, -0.0005026100000000, -0.0001965400000000 ] - [ 0.0003842500000000, -0.0002186200000000, -0.0000291700000000 ] - [ -0.0002133500000000, -0.0001760100000000, 0.0000139200000000 ] - [ -0.0003734900000000, -0.0003181200000000, 0.0000825800000000 ] - [ 0.0001929100000000, 0.0002020100000000, 0.0002182900000000 ] - [ -0.0005428900000000, 0.0000008800000000, -0.0002316000000000 ] - [ 0.0000283500000000, -0.0001741000000000, -0.0004913100000000 ] - [ 0.0002348600000000, -0.0002284100000000, -0.0001297300000000 ] - [ 0.0004852000000000, -0.0003575100000000, 0.0003504700000000 ] - [ -0.0002403200000000, -0.0001686600000000, 0.0002186000000000 ] - [ -0.0002287300000000, -0.0001424100000000, -0.0001505600000000 ] - [ 0.0001868000000000, 0.0004618800000000, 0.0006390500000000 ] - [ 0.0000034800000000, -0.0001624500000000, 0.0002029800000000 ] - [ 0.0002393800000000, -0.0000667800000000, -0.0003345800000000 ] - [ 0.0000540100000000, -0.0009315600000000, 0.0008568800000000 ] - [ 0.0002660800000000, -0.0003482200000000, 0.0000989900000000 ] - [ -0.0004169300000000, 0.0006706500000000, -0.0001983900000000 ] - [ 0.0001839200000000, -0.0001650700000000, -0.0000143900000000 ] - [ -0.0001258200000000, 0.0000317600000000, -0.0000673500000000 ] - [ -0.0000113900000000, 0.0004638300000000, -0.0002413100000000 ] - [ -0.0003127200000000, 0.0000254600000000, 0.0003103000000000 ] - [ 0.0004164300000000, 0.0001429100000000, -0.0000115400000000 ] - [ 0.0002710400000000, -0.0005314300000000, -0.0000102300000000 ] - [ -0.0005342900000000, 0.0001312900000000, 0.0000172600000000 ] - [ -0.0005921900000000, -0.0001384700000000, -0.0000599600000000 ] - [ 0.0003059900000000, -0.0000866600000000, -0.0004149600000000 ] - [ -0.0002095900000000, 0.0004299000000000, -0.0005960400000000 ] - [ -0.0002211400000000, 0.0003169300000000, 0.0002230300000000 ] - [ -0.0002323900000000, 0.0002111300000000, -0.0002695400000000 ] - [ 0.0003493000000000, -0.0003485400000000, -0.0000696400000000 ] - [ -0.0003541300000000, 0.0002838500000000, -0.0001472500000000 ] - [ 0.0000874400000000, 0.0001629700000000, 0.0001714700000000 ] - [ 0.0001822700000000, -0.0004667500000000, -0.0006007100000000 ] - [ -0.0001517200000000, -0.0002268000000000, -0.0003667100000000 ] - [ 0.0002074800000000, -0.0002324300000000, 0.0002823500000000 ] - [ -0.0002894500000000, 0.0003198600000000, 0.0001397300000000 ] - [ 0.0005510500000000, -0.0001754000000000, 0.0000787700000000 ] - [ 0.0000792700000000, 0.0003699400000000, 0.0003714600000000 ] - [ -0.0002525500000000, -0.0002524900000000, 0.0001229100000000 ] - [ -0.0001448700000000, 0.0001512900000000, 0.0001277300000000 ] - [ 0.0002229600000000, 0.0001959600000000, 0.0000054100000000 ] - [ 0.0005450000000000, -0.0008171800000000, -0.0001863000000000 ] - [ 0.0003321700000000, 0.0003834300000000, -0.0001202200000000 ] - [ 0.0003821600000000, 0.0000804800000000, -0.0003135700000000 ] - [ 0.0003002800000000, -0.0004157400000000, -0.0001617900000000 ] - [ 0.0002018500000000, 0.0004459800000000, -0.0000307300000000 ] - [ -0.0000223000000000, 0.0001346600000000, -0.0004966200000000 ] - [ -0.0006196900000000, 0.0002284300000000, -0.0003995800000000 ] - [ 0.0002184500000000, 0.0001800400000000, -0.0002375800000000 ] - [ 0.0004249800000000, 0.0000030500000000, -0.0002480200000000 ] - [ -0.0001883500000000, 0.0006389200000000, 0.0003634800000000 ] - [ 0.0001902700000000, 0.0003765200000000, 0.0003856700000000 ] - [ 0.0000141800000000, 0.0004667100000000, 0.0002022800000000 ] - [ -0.0000862100000000, 0.0001450000000000, -0.0002189100000000 ] - [ 0.0002919400000000, -0.0005496500000000, 0.0005477300000000 ] - [ 0.0001596400000000, 0.0006452500000000, -0.0003990300000000 ]- atom: 6 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000078800000000, -0.0001332600000000, 0.0001816600000000 ] - [ 0.0001283400000000, 0.0000728200000000, -0.0001318000000000 ] - [ 0.0001951100000000, 0.0002102400000000, 0.0000853900000000 ] - [ 0.0001440500000000, 0.0001305500000000, 0.0000070500000000 ] - [ -0.0001874500000000, 0.0001826300000000, 0.0000723500000000 ] - [ -0.0090030500000000, -0.0021395200000000, -0.0021501600000000 ] - [ 0.0001189700000000, 0.0000754800000000, -0.0001395100000000 ] - [ 0.0001079500000000, -0.0000215500000000, -0.0001056800000000 ] - [ -0.0000320300000000, 0.0000119900000000, -0.0000754000000000 ] - [ -0.0000207400000000, -0.0000254000000000, -0.0000277700000000 ] - [ -0.0001717800000000, 0.0000071900000000, -0.0001844600000000 ] - [ 0.0001979100000000, -0.0002322900000000, -0.0001047700000000 ] - [ -0.0002035500000000, -0.0001480100000000, 0.0000795400000000 ] - [ -0.0000229200000000, -0.0002210700000000, 0.0001493100000000 ] - [ 0.0000561400000000, 0.0000997200000000, 0.0000589800000000 ] - [ -0.0000207100000000, -0.0000277700000000, -0.0000256600000000 ] - [ -0.0000433400000000, 0.0000441300000000, 0.0001288200000000 ] - [ 0.0001693200000000, 0.0000015600000000, 0.0001631900000000 ] - [ -0.0000524700000000, -0.0000712300000000, 0.0000031800000000 ] - [ -0.0001168600000000, 0.0000281900000000, 0.0000272300000000 ] - [ -0.0001456900000000, -0.0001516800000000, 0.0000018200000000 ] - [ -0.0000956100000000, -0.0000901200000000, -0.0000511400000000 ] - [ 0.0002935500000000, -0.0001652500000000, -0.0002237300000000 ] - [ 0.0000075500000000, 0.0001625300000000, -0.0001525600000000 ] - [ 0.0000990700000000, 0.0000301000000000, 0.0000795900000000 ] - [ -0.0002811900000000, -0.0005654600000000, -0.0004035700000000 ] - [ -0.0006309800000000, -0.0001340500000000, 0.0003539800000000 ] - [ -0.0001046000000000, -0.0000457500000000, 0.0000570200000000 ] - [ -0.0003156500000000, 0.0002808100000000, 0.0008328300000000 ] - [ -0.0002097400000000, -0.0001254000000000, 0.0002576500000000 ] - [ -0.0000981700000000, 0.0007910800000000, 0.0001743000000000 ] - [ 0.0003304300000000, -0.0002544100000000, -0.0003945200000000 ] - [ -0.0003007800000000, -0.0000466900000000, -0.0002254100000000 ] - [ -0.0003977400000000, -0.0002380800000000, 0.0002480300000000 ] - [ -0.0001375800000000, -0.0000911900000000, -0.0002846100000000 ] - [ -0.0006820200000000, -0.0005555600000000, 0.0005795300000000 ] - [ -0.0002160400000000, 0.0000682600000000, -0.0004165300000000 ] - [ 0.0006043500000000, -0.0000845200000000, -0.0003203300000000 ] - [ 0.0004506900000000, -0.0004048500000000, 0.0004103100000000 ] - [ 0.0000105400000000, 0.0001334100000000, 0.0004887200000000 ] - [ -0.0006606200000000, -0.0003921500000000, -0.0000243300000000 ] - [ -0.0001372900000000, 0.0000943000000000, 0.0002862200000000 ] - [ -0.0002478800000000, -0.0002782600000000, -0.0001736500000000 ] - [ -0.0004552900000000, 0.0001147500000000, 0.0005598300000000 ] - [ 0.0003887700000000, 0.0006109000000000, 0.0000736700000000 ] - [ -0.0003002800000000, -0.0000054400000000, 0.0002976800000000 ] - [ 0.0001014000000000, 0.0002813600000000, 0.0005973800000000 ] - [ 0.0002357200000000, -0.0003253300000000, 0.0001838800000000 ] - [ 0.0003123600000000, -0.0000941600000000, 0.0002840000000000 ] - [ -0.0006432700000000, 0.0005174200000000, 0.0002703300000000 ] - [ -0.0002780400000000, -0.0005980200000000, 0.0000799000000000 ] - [ 0.0037932500000000, 0.0009692500000000, -0.0004436800000000 ] - [ 0.0001292500000000, 0.0000149900000000, -0.0004707400000000 ] - [ 0.0003907800000000, 0.0003723600000000, -0.0002640300000000 ] - [ 0.0000733500000000, 0.0001121400000000, 0.0000832500000000 ] - [ 0.0003849000000000, 0.0001285900000000, -0.0005140100000000 ] - [ 0.0006167800000000, -0.0004854700000000, 0.0002203100000000 ] - [ -0.0002571200000000, 0.0004791500000000, 0.0000102300000000 ] - [ 0.0006586600000000, 0.0003732500000000, -0.0001122000000000 ] - [ 0.0005579100000000, -0.0002766800000000, 0.0006496000000000 ] - [ -0.0002246300000000, -0.0004250100000000, -0.0000025300000000 ] - [ 0.0041423500000000, 0.0001646300000000, 0.0002597700000000 ] - [ -0.0003064300000000, 0.0002712300000000, 0.0003983900000000 ] - [ -0.0004476900000000, -0.0002818800000000, -0.0006361300000000 ] - [ -0.0002571700000000, -0.0000635200000000, -0.0003507900000000 ] - [ 0.0003862200000000, 0.0001708900000000, -0.0001210800000000 ] - [ -0.0004154000000000, 0.0001225100000000, 0.0001295700000000 ] - [ 0.0001517000000000, 0.0007708700000000, 0.0003865200000000 ] - [ 0.0000948900000000, -0.0003524000000000, -0.0001065100000000 ] - [ 0.0004283800000000, -0.0001857000000000, 0.0000565200000000 ] - [ -0.0003099600000000, -0.0002900500000000, 0.0001167600000000 ] - [ -0.0005895800000000, -0.0001949800000000, 0.0009812300000000 ] - [ 0.0002013500000000, 0.0002707100000000, 0.0001659700000000 ] - [ -0.0005017000000000, 0.0000232100000000, -0.0002051000000000 ] - [ -0.0000095300000000, -0.0002109900000000, -0.0004434100000000 ] - [ 0.0002495300000000, -0.0000620800000000, -0.0003702400000000 ] - [ 0.0005876400000000, 0.0003318700000000, 0.0004467200000000 ] - [ -0.0003058100000000, 0.0000620400000000, -0.0002313500000000 ] - [ -0.0000742200000000, -0.0002611900000000, -0.0000353400000000 ] - [ 0.0000742800000000, 0.0004346000000000, 0.0006813100000000 ] - [ 0.0003422900000000, 0.0002180900000000, 0.0005965000000000 ] - [ 0.0000919200000000, -0.0001615700000000, -0.0003637700000000 ] - [ 0.0001685400000000, -0.0005794900000000, 0.0004060400000000 ] - [ 0.0003750200000000, -0.0004758400000000, 0.0000904000000000 ] - [ -0.0004506800000000, 0.0007309500000000, -0.0002283100000000 ] - [ 0.0000834600000000, -0.0000743300000000, -0.0000099900000000 ] - [ -0.0002897300000000, 0.0000097400000000, -0.0001667900000000 ] - [ -0.0000686600000000, 0.0003808100000000, -0.0001985800000000 ] - [ -0.0001862400000000, -0.0004305500000000, 0.0006683100000000 ] - [ 0.0004499000000000, 0.0001807200000000, 0.0000163800000000 ] - [ 0.0000720900000000, -0.0001158400000000, 0.0002769600000000 ] - [ -0.0003085300000000, 0.0000908700000000, -0.0000771300000000 ] - [ -0.0006395500000000, -0.0001026200000000, -0.0001009800000000 ] - [ 0.0003524600000000, -0.0002303200000000, -0.0003736100000000 ] - [ -0.0001665000000000, 0.0004466900000000, -0.0006979200000000 ] - [ -0.0002000500000000, 0.0000727900000000, 0.0003827300000000 ] - [ -0.0003024000000000, 0.0003480400000000, -0.0004863700000000 ] - [ 0.0001629000000000, -0.0000060500000000, 0.0005257900000000 ] - [ -0.0003263100000000, 0.0002434900000000, -0.0001952400000000 ] - [ 0.0002184100000000, 0.0002553900000000, 0.0000301800000000 ] - [ 0.0002100300000000, -0.0004745300000000, -0.0007275100000000 ] - [ -0.0001357300000000, -0.0002881900000000, -0.0002985800000000 ] - [ 0.0001415000000000, -0.0006763600000000, 0.0005060000000000 ] - [ -0.0002373700000000, 0.0003583900000000, -0.0000094800000000 ] - [ 0.0005362000000000, -0.0002564600000000, 0.0001290800000000 ] - [ 0.0000801300000000, 0.0004388700000000, 0.0002997400000000 ] - [ 0.0002256300000000, -0.0002465600000000, -0.0004541000000000 ] - [ 0.0000330900000000, -0.0000966700000000, 0.0000436800000000 ] - [ 0.0007715700000000, 0.0002486000000000, 0.0001756800000000 ] - [ 0.0003804700000000, -0.0006868900000000, -0.0002415100000000 ] - [ 0.0003702000000000, 0.0003158500000000, -0.0001486100000000 ] - [ 0.0004076600000000, 0.0000202000000000, -0.0003407400000000 ] - [ 0.0000585000000000, -0.0006399400000000, 0.0001778400000000 ] - [ 0.0001308800000000, 0.0005995500000000, -0.0000575700000000 ] - [ -0.0000758000000000, 0.0001902500000000, -0.0005700800000000 ] - [ -0.0005898800000000, 0.0002425700000000, -0.0004653000000000 ] - [ 0.0001447000000000, -0.0000441600000000, -0.0000971000000000 ] - [ 0.0006435000000000, -0.0000836700000000, -0.0002963500000000 ] - [ -0.0001467000000000, 0.0005203400000000, 0.0003633400000000 ] - [ 0.0004327600000000, 0.0003606100000000, 0.0001707000000000 ] - [ -0.0000144300000000, 0.0005048100000000, 0.0001779700000000 ] - [ 0.0000446400000000, 0.0002872200000000, -0.0000908300000000 ] - [ 0.0000525500000000, -0.0002101700000000, 0.0003124100000000 ] - [ 0.0001888400000000, 0.0005501100000000, -0.0003900700000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000094300000000, -0.0001583700000000, 0.0001890700000000 ] - [ 0.0001427400000000, 0.0000106300000000, -0.0001959300000000 ] - [ 0.0000430100000000, 0.0001367700000000, 0.0002322000000000 ] - [ 0.0002223700000000, 0.0001859200000000, -0.0000335100000000 ] - [ -0.0002021100000000, 0.0001598800000000, 0.0000182500000000 ] - [ 0.0000439200000000, 0.0000244500000000, 0.0000041400000000 ] - [ -0.0091464600000000, 0.0002937300000000, -0.0003105300000000 ] - [ 0.0001006200000000, -0.0000959500000000, -0.0000480600000000 ] - [ -0.0000880100000000, 0.0000958300000000, -0.0000281800000000 ] - [ -0.0000199700000000, -0.0000726500000000, 0.0000000200000000 ] - [ -0.0001500900000000, -0.0000332400000000, -0.0001893300000000 ] - [ 0.0000220100000000, -0.0001674000000000, -0.0001117200000000 ] - [ -0.0000717100000000, -0.0000769700000000, 0.0000360900000000 ] - [ -0.0001579700000000, -0.0000068300000000, 0.0001401200000000 ] - [ 0.0001005700000000, 0.0000412400000000, 0.0000280600000000 ] - [ 0.0000323900000000, -0.0000536600000000, -0.0000308900000000 ] - [ -0.0000172200000000, 0.0000626100000000, 0.0000908800000000 ] - [ 0.0002355200000000, 0.0000185700000000, 0.0001174200000000 ] - [ 0.0001295100000000, -0.0000677200000000, 0.0000625100000000 ] - [ -0.0001283300000000, 0.0000640800000000, 0.0000156800000000 ] - [ -0.0001339200000000, -0.0001434100000000, 0.0000135900000000 ] - [ -0.0001116400000000, -0.0000904900000000, -0.0000677900000000 ] - [ 0.0001446200000000, -0.0001490800000000, -0.0000032700000000 ] - [ -0.0000329800000000, 0.0001928900000000, -0.0001393800000000 ] - [ 0.0000972600000000, 0.0000619500000000, -0.0001064000000000 ] - [ -0.0001481600000000, -0.0007272200000000, -0.0004434900000000 ] - [ -0.0006981900000000, -0.0002153000000000, 0.0004208700000000 ] - [ -0.0000059100000000, 0.0001057500000000, 0.0001470900000000 ] - [ -0.0001266700000000, -0.0000263300000000, 0.0005243400000000 ] - [ 0.0000934200000000, 0.0004964400000000, 0.0004002900000000 ] - [ 0.0002596200000000, 0.0000350400000000, 0.0003472900000000 ] - [ 0.0000494500000000, -0.0000795700000000, -0.0002803100000000 ] - [ -0.0004023600000000, 0.0000340200000000, -0.0001562900000000 ] - [ -0.0002623800000000, -0.0002056500000000, 0.0001780300000000 ] - [ 0.0001143400000000, -0.0002929000000000, -0.0001225100000000 ] - [ -0.0002994000000000, -0.0003513600000000, -0.0001638500000000 ] - [ -0.0004781900000000, 0.0004121100000000, -0.0004282100000000 ] - [ 0.0003419200000000, -0.0001927500000000, -0.0002722200000000 ] - [ 0.0002763300000000, -0.0006026400000000, 0.0002716700000000 ] - [ -0.0001758200000000, 0.0003653400000000, 0.0004373900000000 ] - [ -0.0006003200000000, -0.0004232400000000, -0.0001231300000000 ] - [ -0.0000154200000000, 0.0002420300000000, 0.0002642600000000 ] - [ -0.0002265600000000, -0.0002890400000000, -0.0001132400000000 ] - [ -0.0003977500000000, 0.0002056700000000, 0.0006092500000000 ] - [ 0.0016529400000000, 0.0005678400000000, -0.0012095000000000 ] - [ 0.0018688800000000, -0.0007731800000000, 0.0003421400000000 ] - [ 0.0001036100000000, 0.0002986600000000, 0.0004023800000000 ] - [ 0.0008770700000000, -0.0006954600000000, -0.0006054600000000 ] - [ 0.0003520600000000, -0.0000277700000000, 0.0002304600000000 ] - [ -0.0007176700000000, 0.0004600300000000, 0.0002992500000000 ] - [ -0.0003900600000000, -0.0005502800000000, 0.0000755800000000 ] - [ -0.0002922500000000, 0.0003913900000000, -0.0004328400000000 ] - [ 0.0002849900000000, -0.0000134900000000, -0.0004357900000000 ] - [ 0.0003630900000000, 0.0002796500000000, -0.0002846000000000 ] - [ 0.0004505700000000, -0.0001104700000000, -0.0000321300000000 ] - [ 0.0001324700000000, 0.0001430500000000, -0.0001246200000000 ] - [ 0.0005321100000000, -0.0005213300000000, 0.0003080700000000 ] - [ -0.0001922000000000, 0.0004932200000000, 0.0000145200000000 ] - [ 0.0021878200000000, -0.0001601400000000, -0.0001314100000000 ] - [ 0.0004247200000000, -0.0002333000000000, 0.0005667800000000 ] - [ -0.0001042500000000, -0.0005459100000000, -0.0000018200000000 ] - [ -0.0001982100000000, 0.0001644800000000, -0.0003634200000000 ] - [ -0.0003278800000000, 0.0002638500000000, 0.0002615200000000 ] - [ -0.0004001300000000, -0.0002897700000000, -0.0005709100000000 ] - [ -0.0002200800000000, -0.0002677900000000, -0.0011566900000000 ] - [ -0.0002747000000000, -0.0000964200000000, -0.0000994600000000 ] - [ -0.0004736900000000, 0.0000686300000000, 0.0001427300000000 ] - [ 0.0003950400000000, -0.0003746100000000, 0.0002848300000000 ] - [ 0.0000444000000000, -0.0004551600000000, -0.0002054500000000 ] - [ 0.0003553000000000, -0.0002085200000000, -0.0001529000000000 ] - [ -0.0005688900000000, -0.0005357800000000, -0.0001006100000000 ] - [ -0.0004277400000000, -0.0004716600000000, 0.0001929000000000 ] - [ 0.0002571100000000, 0.0003180500000000, 0.0001046800000000 ] - [ -0.0005212900000000, 0.0000124700000000, -0.0002465000000000 ] - [ -0.0001987200000000, -0.0001116000000000, -0.0004881400000000 ] - [ 0.0001389900000000, -0.0002489400000000, -0.0002473100000000 ] - [ 0.0006739100000000, 0.0002008000000000, 0.0004876800000000 ] - [ -0.0002999100000000, -0.0003650500000000, 0.0002368500000000 ] - [ -0.0000691700000000, -0.0002964700000000, -0.0001921400000000 ] - [ 0.0001040600000000, 0.0005299000000000, 0.0004828600000000 ] - [ -0.0001917900000000, -0.0000739100000000, 0.0008553500000000 ] - [ 0.0002965800000000, 0.0001022200000000, -0.0001818200000000 ] - [ 0.0001390100000000, -0.0006272100000000, 0.0004411300000000 ] - [ 0.0003477800000000, -0.0002780600000000, 0.0001971600000000 ] - [ -0.0004621600000000, 0.0005944900000000, -0.0002999500000000 ] - [ 0.0001149000000000, -0.0000261600000000, -0.0001163100000000 ] - [ -0.0002081200000000, -0.0000175900000000, -0.0000675300000000 ] - [ -0.0001448800000000, 0.0001807800000000, -0.0002111300000000 ] - [ -0.0001600100000000, -0.0004361200000000, 0.0005501600000000 ] - [ 0.0004874600000000, 0.0000657700000000, 0.0002343700000000 ] - [ 0.0002910900000000, -0.0003863000000000, -0.0000389600000000 ] - [ -0.0004071400000000, 0.0002084400000000, -0.0000323300000000 ] - [ -0.0005546400000000, -0.0000989700000000, 0.0000280100000000 ] - [ 0.0003299000000000, -0.0002963800000000, -0.0003756200000000 ] - [ 0.0004628900000000, 0.0018913400000000, -0.0006158200000000 ] - [ -0.0003256800000000, 0.0003027100000000, 0.0002798600000000 ] - [ -0.0004013800000000, 0.0001993600000000, -0.0002658000000000 ] - [ 0.0002045500000000, -0.0000098100000000, 0.0005032300000000 ] - [ -0.0002794500000000, 0.0002564800000000, -0.0000222100000000 ] - [ 0.0000890300000000, 0.0004458200000000, 0.0002760900000000 ] - [ 0.0001545700000000, -0.0004405300000000, -0.0006265600000000 ] - [ -0.0001062000000000, -0.0003573600000000, -0.0003716000000000 ] - [ 0.0003144600000000, -0.0002940000000000, 0.0002729500000000 ] - [ -0.0003665900000000, 0.0004416700000000, -0.0000984900000000 ] - [ 0.0021958000000000, 0.0007313200000000, 0.0015129300000000 ] - [ 0.0000610100000000, 0.0005260300000000, 0.0002125900000000 ] - [ 0.0001338100000000, -0.0003846900000000, -0.0003566800000000 ] - [ -0.0001306700000000, 0.0000468700000000, 0.0002215700000000 ] - [ 0.0003803400000000, 0.0002297000000000, 0.0000979700000000 ] - [ 0.0003636700000000, -0.0007497700000000, -0.0004504100000000 ] - [ 0.0002758100000000, 0.0004065200000000, -0.0001922600000000 ] - [ 0.0006227300000000, -0.0000025200000000, -0.0001168300000000 ] - [ 0.0000811300000000, -0.0005162600000000, 0.0002376000000000 ] - [ 0.0010281100000000, 0.0010901800000000, 0.0008856600000000 ] - [ 0.0002754000000000, -0.0004443000000000, -0.0001726300000000 ] - [ -0.0006042500000000, 0.0003521100000000, -0.0003009500000000 ] - [ 0.0011087800000000, 0.0015502700000000, -0.0013760500000000 ] - [ 0.0003898100000000, -0.0003357300000000, -0.0005503100000000 ] - [ -0.0001449200000000, 0.0006169200000000, 0.0004047400000000 ] - [ 0.0003423400000000, 0.0002578000000000, 0.0001264800000000 ] - [ 0.0003728300000000, -0.0009739900000000, 0.0009702800000000 ] - [ -0.0001352000000000, 0.0004377700000000, 0.0000440900000000 ] - [ 0.0000082700000000, -0.0002254200000000, 0.0003874800000000 ] - [ -0.0001327700000000, 0.0004784300000000, -0.0004312500000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000096300000000, -0.0001566000000000, 0.0001256400000000 ] - [ 0.0001726300000000, -0.0000103000000000, -0.0001186100000000 ] - [ -0.0000435200000000, 0.0001779900000000, 0.0000824900000000 ] - [ 0.0000911200000000, 0.0001282500000000, 0.0000335500000000 ] - [ -0.0001127300000000, 0.0001550100000000, -0.0000181600000000 ] - [ -0.0000428500000000, -0.0000242700000000, -0.0000038400000000 ] - [ 0.0092705900000000, -0.0001699200000000, 0.0001524800000000 ] - [ 0.0000501900000000, -0.0000549000000000, -0.0001031200000000 ] - [ -0.0000628300000000, 0.0000547000000000, -0.0001228500000000 ] - [ 0.0000193000000000, 0.0000720500000000, 0.0000001300000000 ] - [ -0.0001648000000000, 0.0000332300000000, -0.0001255500000000 ] - [ -0.0000218200000000, -0.0001469200000000, -0.0002023400000000 ] - [ -0.0000796700000000, -0.0000747100000000, 0.0001150300000000 ] - [ -0.0001567400000000, 0.0000067500000000, 0.0001745300000000 ] - [ 0.0000505400000000, 0.0001100600000000, 0.0001231200000000 ] - [ -0.0000322800000000, 0.0000532800000000, 0.0000304500000000 ] - [ -0.0001334400000000, 0.0000883600000000, 0.0000602500000000 ] - [ 0.0000791600000000, -0.0000181500000000, 0.0001967200000000 ] - [ 0.0000208600000000, -0.0000831100000000, 0.0000882800000000 ] - [ 0.0001272200000000, -0.0000629700000000, -0.0000155000000000 ] - [ -0.0001810000000000, -0.0001712000000000, -0.0000135000000000 ] - [ -0.0000393600000000, -0.0000602800000000, -0.0000835000000000 ] - [ 0.0001703500000000, -0.0001658600000000, 0.0000032400000000 ] - [ 0.0000334600000000, 0.0001214700000000, -0.0001753100000000 ] - [ -0.0003871900000000, 0.0002291100000000, -0.0001837200000000 ] - [ -0.0002084200000000, -0.0005195500000000, -0.0003946900000000 ] - [ -0.0005481900000000, -0.0001398700000000, 0.0004171800000000 ] - [ 0.0002980500000000, -0.0003973700000000, 0.0001430300000000 ] - [ -0.0002600400000000, 0.0000313400000000, 0.0004260100000000 ] - [ -0.0006735500000000, -0.0007003900000000, 0.0003343400000000 ] - [ 0.0003281000000000, 0.0001805800000000, 0.0003884000000000 ] - [ 0.0002411600000000, -0.0002135500000000, -0.0000127400000000 ] - [ -0.0003331400000000, -0.0002499500000000, -0.0004305000000000 ] - [ -0.0000314400000000, -0.0000869400000000, 0.0001125900000000 ] - [ -0.0001140300000000, -0.0000874500000000, -0.0002576800000000 ] - [ -0.0002878600000000, -0.0003832200000000, -0.0000519700000000 ] - [ -0.0001105200000000, -0.0001925800000000, -0.0003060400000000 ] - [ 0.0009059900000000, -0.0001573400000000, -0.0005718000000000 ] - [ -0.0000605500000000, 0.0000167500000000, 0.0004682900000000 ] - [ -0.0000411000000000, 0.0002223200000000, 0.0002982000000000 ] - [ -0.0006461800000000, -0.0004129100000000, -0.0002324300000000 ] - [ 0.0000129400000000, 0.0001371300000000, 0.0001156800000000 ] - [ -0.0002179000000000, -0.0001567100000000, -0.0003292200000000 ] - [ -0.0004399100000000, 0.0001500400000000, 0.0006376600000000 ] - [ -0.0008476800000000, 0.0006816700000000, 0.0016022300000000 ] - [ -0.0021766800000000, 0.0007473600000000, 0.0000425800000000 ] - [ -0.0000991400000000, 0.0000874400000000, 0.0005471900000000 ] - [ -0.0010671900000000, -0.0000427300000000, 0.0011730400000000 ] - [ 0.0005969200000000, 0.0000354400000000, 0.0001567500000000 ] - [ -0.0005277800000000, 0.0003774900000000, 0.0000580300000000 ] - [ -0.0004456000000000, -0.0006976300000000, 0.0002793800000000 ] - [ 0.0000776900000000, 0.0003440500000000, -0.0001549600000000 ] - [ 0.0001010600000000, 0.0000189200000000, -0.0005129900000000 ] - [ -0.0000724000000000, 0.0000122500000000, -0.0000055600000000 ] - [ -0.0000688700000000, 0.0001094100000000, 0.0004098000000000 ] - [ 0.0007025800000000, 0.0002111900000000, -0.0011230800000000 ] - [ 0.0007165200000000, -0.0003158000000000, 0.0000479900000000 ] - [ -0.0001965600000000, 0.0004561500000000, -0.0000194200000000 ] - [ -0.0009887900000000, 0.0010135800000000, -0.0002270400000000 ] - [ 0.0004118600000000, -0.0001234000000000, 0.0006821300000000 ] - [ -0.0002812700000000, -0.0004065400000000, 0.0000064300000000 ] - [ 0.0004115400000000, 0.0004203200000000, -0.0003722500000000 ] - [ -0.0004068400000000, -0.0000477100000000, 0.0003244000000000 ] - [ -0.0004363600000000, -0.0000662600000000, -0.0006752400000000 ] - [ -0.0001725400000000, 0.0002648000000000, 0.0002085500000000 ] - [ -0.0001035300000000, 0.0000974000000000, -0.0002796300000000 ] - [ -0.0004766900000000, -0.0000729500000000, 0.0002458800000000 ] - [ 0.0003397400000000, 0.0001590200000000, 0.0003030000000000 ] - [ -0.0000502400000000, -0.0004942800000000, -0.0001824700000000 ] - [ 0.0003799200000000, -0.0003747500000000, -0.0000616600000000 ] - [ 0.0001879900000000, 0.0001508600000000, 0.0000978300000000 ] - [ -0.0003075600000000, -0.0001161400000000, 0.0000237900000000 ] - [ 0.0001881900000000, 0.0001267500000000, 0.0003373100000000 ] - [ -0.0004306500000000, -0.0000061700000000, -0.0001416300000000 ] - [ 0.0002028900000000, -0.0002751300000000, -0.0004610500000000 ] - [ 0.0003057100000000, -0.0001949000000000, -0.0001979800000000 ] - [ 0.0005722000000000, 0.0001565800000000, 0.0003506800000000 ] - [ -0.0001457900000000, -0.0000822000000000, 0.0002074000000000 ] - [ -0.0002244800000000, 0.0000012900000000, -0.0000995700000000 ] - [ 0.0002501900000000, 0.0003046500000000, 0.0007651900000000 ] - [ 0.0001982600000000, -0.0003024100000000, -0.0004759400000000 ] - [ 0.0000822500000000, -0.0001008900000000, -0.0001960600000000 ] - [ 0.0002165100000000, -0.0006200700000000, 0.0003963700000000 ] - [ 0.0002378200000000, -0.0004567900000000, 0.0000188800000000 ] - [ -0.0003745400000000, 0.0006517000000000, -0.0000569700000000 ] - [ 0.0002635100000000, -0.0003508600000000, 0.0001155100000000 ] - [ -0.0001718600000000, 0.0003925900000000, 0.0000658100000000 ] - [ 0.0001493700000000, 0.0007707600000000, -0.0001770400000000 ] - [ -0.0001976400000000, -0.0004015100000000, 0.0006957200000000 ] - [ 0.0004670500000000, 0.0003184600000000, -0.0002413800000000 ] - [ 0.0000945400000000, -0.0005621400000000, 0.0000368200000000 ] - [ -0.0005420800000000, 0.0001789600000000, 0.0000374800000000 ] - [ -0.0003959300000000, -0.0002873300000000, -0.0000322700000000 ] - [ 0.0002580500000000, 0.0000791700000000, -0.0003603300000000 ] - [ -0.0008263100000000, -0.0010793500000000, -0.0006319300000000 ] - [ -0.0001202700000000, 0.0001411600000000, 0.0001655700000000 ] - [ -0.0000436700000000, 0.0002454500000000, -0.0001795800000000 ] - [ 0.0001824400000000, 0.0000049100000000, 0.0004473500000000 ] - [ -0.0004553400000000, 0.0003304700000000, -0.0001921800000000 ] - [ 0.0002082400000000, -0.0001533800000000, 0.0000131600000000 ] - [ 0.0002012300000000, -0.0003959700000000, -0.0006208800000000 ] - [ -0.0001097800000000, -0.0002299100000000, -0.0003643700000000 ] - [ 0.0001304800000000, -0.0001511600000000, 0.0001711900000000 ] - [ -0.0002248600000000, 0.0002940100000000, 0.0003098300000000 ] - [ -0.0012036900000000, -0.0010961700000000, -0.0014664100000000 ] - [ 0.0001553200000000, 0.0002099000000000, 0.0003747700000000 ] - [ 0.0000824000000000, -0.0003497700000000, -0.0002319100000000 ] - [ -0.0001612900000000, 0.0002457900000000, 0.0000707200000000 ] - [ 0.0000008000000000, 0.0001482200000000, -0.0000953300000000 ] - [ 0.0004715700000000, -0.0004981400000000, 0.0000904900000000 ] - [ 0.0003108600000000, 0.0003286600000000, -0.0000245400000000 ] - [ 0.0001122700000000, 0.0002155500000000, -0.0004667200000000 ] - [ -0.0000755200000000, -0.0004348900000000, 0.0001522900000000 ] - [ -0.0006660500000000, -0.0001525100000000, -0.0009035400000000 ] - [ -0.0002812700000000, 0.0008210200000000, -0.0007726500000000 ] - [ -0.0006419100000000, 0.0000046700000000, -0.0005367100000000 ] - [ -0.0006524800000000, -0.0010824800000000, 0.0009086900000000 ] - [ 0.0005650300000000, 0.0003297800000000, 0.0001604600000000 ] - [ -0.0002100600000000, 0.0006315400000000, 0.0004318900000000 ] - [ 0.0003928100000000, 0.0003284500000000, 0.0000893700000000 ] - [ -0.0003828900000000, 0.0019497600000000, -0.0005894800000000 ] - [ 0.0001348600000000, -0.0000580700000000, -0.0004208000000000 ] - [ -0.0000157100000000, -0.0001623200000000, 0.0005607700000000 ] - [ 0.0004881500000000, 0.0007737500000000, -0.0004053800000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000181100000000, -0.0001101500000000, 0.0002479000000000 ] - [ 0.0001951800000000, -0.0000044800000000, -0.0001259300000000 ] - [ 0.0000120600000000, 0.0001915800000000, 0.0002266000000000 ] - [ 0.0000677600000000, 0.0000952200000000, 0.0000038600000000 ] - [ -0.0005332800000000, 0.0006396700000000, 0.0001862800000000 ] - [ 0.0002435100000000, 0.0001001100000000, 0.0001087200000000 ] - [ 0.0003169400000000, -0.0000542100000000, -0.0001413900000000 ] - [ 0.0000890900000000, 0.0000742800000000, -0.0000722900000000 ] - [ 0.0001406000000000, -0.0000546600000000, 0.0000611300000000 ] - [ 0.0001852000000000, -0.0002500800000000, 0.0001076400000000 ] - [ 0.0017762200000000, 0.0010876600000000, -0.0006465400000000 ] - [ -0.0000706000000000, -0.0001513200000000, -0.0000429100000000 ] - [ -0.0002276900000000, -0.0001743500000000, 0.0000302500000000 ] - [ -0.0001592200000000, -0.0000161300000000, -0.0000043000000000 ] - [ 0.0001515100000000, 0.0003249400000000, 0.0000010900000000 ] - [ 0.0000740600000000, -0.0002234600000000, -0.0000877500000000 ] - [ -0.0001373300000000, -0.0000588600000000, 0.0001573300000000 ] - [ 0.0001797600000000, -0.0000473700000000, 0.0001243200000000 ] - [ -0.0000404700000000, -0.0000433100000000, 0.0000166600000000 ] - [ -0.0002504800000000, 0.0001137300000000, 0.0001164700000000 ] - [ -0.0001350300000000, -0.0001544100000000, 0.0000295500000000 ] - [ -0.0001707700000000, -0.0001120200000000, 0.0002216200000000 ] - [ 0.0001960100000000, -0.0002914500000000, 0.0000583000000000 ] - [ 0.0001043600000000, -0.0000241400000000, -0.0013037200000000 ] - [ -0.0459922000000000, -0.0041966200000000, 0.0043880000000000 ] - [ -0.0001101400000000, -0.0006361400000000, -0.0006353200000000 ] - [ -0.0006407200000000, 0.0000492200000000, 0.0001224100000000 ] - [ -0.0004018300000000, 0.0002552700000000, -0.0001131300000000 ] - [ 0.0000842100000000, -0.0000570400000000, 0.0009333700000000 ] - [ -0.0003506000000000, -0.0000210900000000, 0.0001054700000000 ] - [ 0.0002455300000000, 0.0001450300000000, 0.0002814300000000 ] - [ 0.0001040900000000, 0.0000219400000000, -0.0004945500000000 ] - [ -0.0003455200000000, 0.0003925800000000, 0.0002969400000000 ] - [ -0.0007627000000000, -0.0005057500000000, 0.0006028800000000 ] - [ 0.0004537500000000, -0.0008225900000000, 0.0000793100000000 ] - [ -0.0007119700000000, -0.0002843100000000, -0.0006745800000000 ] - [ -0.0004697200000000, 0.0003507000000000, -0.0002827000000000 ] - [ 0.0011048500000000, -0.0001229300000000, -0.0000527100000000 ] - [ 0.0007416200000000, -0.0007540800000000, 0.0006820400000000 ] - [ -0.0000245400000000, 0.0000324200000000, 0.0004904400000000 ] - [ -0.0004928000000000, -0.0003328700000000, -0.0001273200000000 ] - [ -0.0001068500000000, 0.0001776500000000, 0.0001831200000000 ] - [ -0.0003147000000000, -0.0007011100000000, 0.0002956300000000 ] - [ -0.0003002100000000, -0.0002971900000000, 0.0005681600000000 ] - [ 0.0000354900000000, 0.0005954200000000, -0.0001122800000000 ] - [ -0.0008596700000000, -0.0001325900000000, -0.0000220700000000 ] - [ 0.0001050200000000, 0.0005052800000000, 0.0003955700000000 ] - [ 0.0005286900000000, -0.0005474300000000, -0.0000482900000000 ] - [ 0.0001136800000000, -0.0001297200000000, 0.0004054200000000 ] - [ 0.0388471100000000, 0.0048045000000000, 0.0050891800000000 ] - [ -0.0000184700000000, -0.0007413800000000, 0.0003000100000000 ] - [ -0.0005579400000000, 0.0003234900000000, -0.0008144300000000 ] - [ -0.0000134600000000, 0.0001962700000000, -0.0002815100000000 ] - [ 0.0009443200000000, 0.0004780300000000, -0.0005342800000000 ] - [ 0.0009283700000000, 0.0001529200000000, -0.0005677700000000 ] - [ 0.0001600300000000, 0.0000611000000000, -0.0003648200000000 ] - [ 0.0005409800000000, -0.0006675200000000, 0.0003404800000000 ] - [ -0.0000553300000000, 0.0007968200000000, 0.0001672000000000 ] - [ 0.0005997900000000, 0.0001791700000000, 0.0001502200000000 ] - [ 0.0006902200000000, -0.0002983700000000, 0.0005254100000000 ] - [ -0.0000440700000000, -0.0004189100000000, 0.0000394700000000 ] - [ -0.0000459800000000, 0.0000016800000000, -0.0004417500000000 ] - [ -0.0009922800000000, 0.0007858700000000, 0.0004278400000000 ] - [ 0.0015183800000000, 0.0008314600000000, -0.0048549200000000 ] - [ -0.0007287600000000, 0.0001384000000000, 0.0004729700000000 ] - [ 0.0004439000000000, -0.0001096800000000, -0.0001043600000000 ] - [ -0.0001262800000000, 0.0002014300000000, -0.0000779700000000 ] - [ 0.0001832900000000, -0.0004222900000000, 0.0003320100000000 ] - [ 0.0003340200000000, -0.0005055600000000, 0.0000166400000000 ] - [ 0.0002386200000000, -0.0000244800000000, 0.0001361900000000 ] - [ -0.0004993000000000, -0.0004053600000000, 0.0000738100000000 ] - [ -0.0004207900000000, 0.0000942700000000, -0.0002119800000000 ] - [ -0.0001525000000000, 0.0003344300000000, -0.0002425400000000 ] - [ -0.0009198300000000, 0.0006841900000000, -0.0019589500000000 ] - [ -0.0000998800000000, 0.0000695200000000, -0.0002847300000000 ] - [ 0.0006256000000000, 0.0003242800000000, -0.0007331800000000 ] - [ 0.0007722200000000, 0.0003587500000000, 0.0005059700000000 ] - [ -0.0005370700000000, -0.0001720400000000, -0.0005250600000000 ] - [ -0.0003008200000000, -0.0004770600000000, -0.0001531100000000 ] - [ 0.0000627600000000, 0.0002186900000000, 0.0006663900000000 ] - [ 0.0004600800000000, 0.0001978500000000, 0.0006889100000000 ] - [ 0.0004090100000000, 0.0000542500000000, -0.0005822100000000 ] - [ -0.0000483900000000, -0.0006584800000000, 0.0004818200000000 ] - [ 0.0001250000000000, -0.0002416400000000, 0.0000154600000000 ] - [ -0.0005935800000000, 0.0009862200000000, 0.0000685100000000 ] - [ -0.0002788200000000, 0.0001462200000000, 0.0001660400000000 ] - [ -0.0005335900000000, -0.0006705600000000, -0.0001157000000000 ] - [ 0.0002788800000000, 0.0003586500000000, -0.0004052500000000 ] - [ -0.0001975800000000, -0.0002039500000000, 0.0006855900000000 ] - [ 0.0006314200000000, -0.0003590400000000, 0.0001628100000000 ] - [ 0.0003410400000000, -0.0002662300000000, -0.0001006200000000 ] - [ -0.0005182200000000, -0.0001824000000000, -0.0002031700000000 ] - [ -0.0009515000000000, -0.0000061800000000, -0.0003837100000000 ] - [ 0.0006376700000000, -0.0003791800000000, -0.0006301400000000 ] - [ -0.0003012800000000, -0.0002186000000000, -0.0008127700000000 ] - [ 0.0003111300000000, 0.0001216600000000, 0.0007719500000000 ] - [ -0.0002929700000000, 0.0005589200000000, -0.0006310500000000 ] - [ 0.0002070300000000, -0.0000298400000000, 0.0005233400000000 ] - [ -0.0003267800000000, 0.0003452500000000, -0.0003198300000000 ] - [ 0.0005083000000000, 0.0006019300000000, -0.0000178400000000 ] - [ 0.0000500600000000, -0.0003484100000000, -0.0006164700000000 ] - [ -0.0006334600000000, -0.0008664400000000, -0.0001059300000000 ] - [ 0.0003937800000000, -0.0004437400000000, 0.0003493700000000 ] - [ -0.0001254700000000, 0.0002161400000000, -0.0000120100000000 ] - [ 0.0005650800000000, -0.0001084700000000, 0.0004030300000000 ] - [ -0.0002484000000000, 0.0006515600000000, -0.0001384300000000 ] - [ 0.0003077400000000, -0.0000764400000000, -0.0004229200000000 ] - [ -0.0003007500000000, -0.0001969100000000, 0.0005298900000000 ] - [ 0.0010606000000000, 0.0000776900000000, 0.0004092300000000 ] - [ 0.0003419100000000, -0.0007582300000000, -0.0004514900000000 ] - [ 0.0005048000000000, 0.0006473800000000, -0.0001193000000000 ] - [ 0.0003635300000000, -0.0000085900000000, 0.0000135900000000 ] - [ 0.0003670600000000, -0.0010780400000000, 0.0004483400000000 ] - [ -0.0000769900000000, 0.0007272500000000, -0.0007393600000000 ] - [ -0.0008100200000000, 0.0013075700000000, -0.0009531400000000 ] - [ -0.0010083700000000, 0.0004279200000000, -0.0012500900000000 ] - [ 0.0006630700000000, -0.0002273300000000, -0.0001240500000000 ] - [ 0.0009493000000000, -0.0001407800000000, -0.0002480900000000 ] - [ -0.0000351700000000, 0.0004396300000000, 0.0002453700000000 ] - [ 0.0002149700000000, 0.0008598300000000, 0.0004687000000000 ] - [ -0.0000783000000000, 0.0003263000000000, 0.0004003500000000 ] - [ -0.0001755600000000, 0.0009007800000000, 0.0006535700000000 ] - [ -0.0000358000000000, -0.0003790800000000, 0.0000924400000000 ] - [ 0.0028444200000000, -0.0027378900000000, -0.0018272800000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000184400000000, -0.0002056800000000, 0.0000639300000000 ] - [ 0.0001210600000000, 0.0000041900000000, -0.0001913000000000 ] - [ -0.0000112200000000, 0.0001243600000000, 0.0000878300000000 ] - [ 0.0002472900000000, 0.0002219300000000, -0.0000035400000000 ] - [ 0.0002247300000000, -0.0003229300000000, -0.0001848900000000 ] - [ -0.0002452100000000, -0.0001033400000000, -0.0001095700000000 ] - [ -0.0001657200000000, 0.0002085800000000, -0.0000075400000000 ] - [ 0.0000606100000000, -0.0002240100000000, -0.0000774900000000 ] - [ -0.0002948900000000, 0.0002141100000000, -0.0002187700000000 ] - [ -0.0001773700000000, 0.0002415700000000, -0.0001017100000000 ] - [ -0.0020200400000000, -0.0010483600000000, 0.0003178900000000 ] - [ 0.0000720400000000, -0.0001622600000000, -0.0002729900000000 ] - [ 0.0000778000000000, 0.0000243300000000, 0.0001227500000000 ] - [ -0.0001557100000000, 0.0000161500000000, 0.0003169100000000 ] - [ -0.0000016500000000, -0.0001773400000000, 0.0001525800000000 ] - [ -0.0000684300000000, 0.0002278200000000, 0.0000932400000000 ] - [ -0.0000171000000000, 0.0002094400000000, -0.0000090200000000 ] - [ 0.0001329800000000, 0.0000483000000000, 0.0001910600000000 ] - [ 0.0001937200000000, -0.0001094800000000, 0.0001362000000000 ] - [ 0.0002542600000000, -0.0001156100000000, -0.0001188400000000 ] - [ -0.0001807300000000, -0.0001592300000000, -0.0000301600000000 ] - [ 0.0000217400000000, -0.0000357400000000, -0.0003780300000000 ] - [ 0.0001201400000000, -0.0000211800000000, -0.0000579400000000 ] - [ -0.0001021500000000, 0.0003418600000000, 0.0010073200000000 ] - [ 0.0469343300000000, 0.0048357500000000, -0.0046340800000000 ] - [ -0.0002457300000000, -0.0006075500000000, -0.0002069200000000 ] - [ -0.0005986600000000, -0.0004072100000000, 0.0007273900000000 ] - [ 0.0007012100000000, -0.0005533900000000, 0.0004062300000000 ] - [ -0.0004762500000000, 0.0000599900000000, 0.0000002400000000 ] - [ -0.0002325000000000, -0.0001908400000000, 0.0006336800000000 ] - [ 0.0003444700000000, 0.0000647400000000, 0.0004573000000000 ] - [ 0.0001829900000000, -0.0003045300000000, 0.0002219000000000 ] - [ -0.0003899500000000, -0.0006105400000000, -0.0008883400000000 ] - [ 0.0004784300000000, 0.0002112200000000, -0.0003169700000000 ] - [ -0.0004664400000000, 0.0004436700000000, -0.0004476900000000 ] - [ 0.0001224000000000, -0.0004425000000000, 0.0004660900000000 ] - [ -0.0001102500000000, -0.0001400500000000, -0.0004517000000000 ] - [ 0.0001519500000000, -0.0002261800000000, -0.0007839100000000 ] - [ -0.0005301900000000, 0.0001748300000000, 0.0000491900000000 ] - [ -0.0001973800000000, 0.0005631600000000, 0.0002276300000000 ] - [ -0.0007612800000000, -0.0004991200000000, -0.0002203700000000 ] - [ 0.0001044000000000, 0.0001930300000000, 0.0001876100000000 ] - [ -0.0001194500000000, 0.0002771400000000, -0.0007427100000000 ] - [ -0.0005356500000000, 0.0006611200000000, 0.0006797400000000 ] - [ 0.0008135200000000, 0.0006413500000000, 0.0004640900000000 ] - [ 0.0004912900000000, 0.0001339300000000, 0.0004030700000000 ] - [ -0.0000948000000000, -0.0001151800000000, 0.0005585700000000 ] - [ -0.0007456200000000, -0.0001829000000000, 0.0006324000000000 ] - [ 0.0008325000000000, 0.0001247400000000, -0.0000284000000000 ] - [ -0.0415182200000000, -0.0041968600000000, -0.0048889400000000 ] - [ -0.0008208000000000, -0.0005100300000000, 0.0000449400000000 ] - [ 0.0003504900000000, 0.0004136000000000, 0.0002403300000000 ] - [ 0.0003948600000000, -0.0001968200000000, -0.0006628800000000 ] - [ -0.0006589800000000, -0.0001943100000000, 0.0002499600000000 ] - [ -0.0005569100000000, -0.0001488200000000, 0.0009655100000000 ] - [ 0.0006781800000000, 0.0002866500000000, -0.0008901600000000 ] - [ 0.0007053100000000, -0.0001665900000000, 0.0000177500000000 ] - [ -0.0003506300000000, 0.0001424500000000, -0.0001765700000000 ] - [ 0.0006535300000000, 0.0006572300000000, -0.0005097000000000 ] - [ 0.0001437400000000, -0.0000547000000000, 0.0007202900000000 ] - [ -0.0003356800000000, -0.0005356800000000, -0.0000317300000000 ] - [ 0.0002599200000000, 0.0005831200000000, -0.0002964100000000 ] - [ 0.0002476400000000, -0.0005829800000000, 0.0001480700000000 ] - [ -0.0023946200000000, -0.0012209300000000, 0.0037056000000000 ] - [ 0.0003451400000000, -0.0001322200000000, -0.0014283200000000 ] - [ -0.0008403400000000, 0.0001109200000000, -0.0002648600000000 ] - [ -0.0008269700000000, -0.0001998400000000, 0.0004716500000000 ] - [ 0.0005545200000000, 0.0002081800000000, 0.0002517900000000 ] - [ -0.0003377100000000, -0.0004367300000000, -0.0004151600000000 ] - [ 0.0004907400000000, -0.0005653400000000, -0.0003608500000000 ] - [ 0.0001409900000000, 0.0000236900000000, -0.0000837700000000 ] - [ -0.0003039700000000, -0.0006869100000000, 0.0004217600000000 ] - [ 0.0006065200000000, 0.0000931400000000, 0.0006823000000000 ] - [ -0.0000185200000000, -0.0006821700000000, 0.0015787600000000 ] - [ 0.0001053400000000, -0.0004642900000000, -0.0006663900000000 ] - [ -0.0001784900000000, -0.0007846700000000, 0.0003029200000000 ] - [ 0.0004662900000000, -0.0000048300000000, 0.0003366100000000 ] - [ 0.0001120200000000, -0.0002754200000000, 0.0009719700000000 ] - [ 0.0000239200000000, 0.0001956300000000, -0.0001284200000000 ] - [ 0.0002837500000000, 0.0006227600000000, 0.0005918500000000 ] - [ -0.0004501100000000, -0.0005846000000000, -0.0003170000000000 ] - [ -0.0000462600000000, -0.0000487300000000, 0.0002025600000000 ] - [ 0.0004037600000000, -0.0005851100000000, 0.0003520800000000 ] - [ 0.0004572900000000, -0.0004983700000000, 0.0001965300000000 ] - [ -0.0002525200000000, 0.0002407200000000, -0.0004292800000000 ] - [ 0.0006610800000000, -0.0005242000000000, -0.0001551500000000 ] - [ 0.0001825300000000, 0.0010731400000000, 0.0001323700000000 ] - [ -0.0002982300000000, 0.0006012200000000, 0.0000243500000000 ] - [ -0.0001550300000000, -0.0006320000000000, 0.0005529700000000 ] - [ 0.0003137900000000, 0.0007637100000000, -0.0001684000000000 ] - [ 0.0000339500000000, -0.0006879500000000, 0.0001004500000000 ] - [ -0.0004330200000000, 0.0005784000000000, 0.0002078100000000 ] - [ 0.0000080600000000, -0.0003820000000000, 0.0003960800000000 ] - [ -0.0000446300000000, 0.0001583500000000, -0.0001067600000000 ] - [ -0.0000471500000000, 0.0010656200000000, -0.0004168400000000 ] - [ -0.0007634300000000, 0.0003164900000000, -0.0003357600000000 ] - [ -0.0001312800000000, -0.0001204500000000, 0.0001901800000000 ] - [ 0.0001879100000000, 0.0000312000000000, 0.0004320600000000 ] - [ -0.0004075400000000, 0.0002399500000000, 0.0001053500000000 ] - [ -0.0002156700000000, -0.0003186300000000, 0.0003076200000000 ] - [ 0.0003031100000000, -0.0005025100000000, -0.0006228700000000 ] - [ 0.0004382900000000, 0.0002888500000000, -0.0006361400000000 ] - [ 0.0000324200000000, 0.0000097900000000, 0.0000801800000000 ] - [ -0.0004538600000000, 0.0005245800000000, 0.0002219000000000 ] - [ 0.0003889900000000, -0.0002848600000000, -0.0003998300000000 ] - [ 0.0004717200000000, 0.0000752000000000, 0.0007196700000000 ] - [ -0.0000882700000000, -0.0006597200000000, -0.0001676800000000 ] - [ 0.0000225600000000, 0.0004727400000000, -0.0002544400000000 ] - [ -0.0006868200000000, 0.0002961500000000, -0.0004277400000000 ] - [ 0.0005009900000000, -0.0004850100000000, 0.0000981100000000 ] - [ 0.0000745600000000, 0.0001019600000000, -0.0000809400000000 ] - [ 0.0003613400000000, 0.0002202000000000, -0.0006092300000000 ] - [ -0.0003606300000000, 0.0001245100000000, -0.0000554500000000 ] - [ 0.0004695800000000, 0.0002150900000000, 0.0007472100000000 ] - [ 0.0008008600000000, -0.0009242200000000, 0.0000135100000000 ] - [ -0.0002324100000000, -0.0000649600000000, 0.0004068400000000 ] - [ -0.0002307300000000, 0.0006734500000000, -0.0003115300000000 ] - [ 0.0000059100000000, 0.0001362500000000, -0.0001386800000000 ] - [ -0.0003112900000000, 0.0008182500000000, 0.0005905200000000 ] - [ 0.0005260600000000, -0.0002745200000000, -0.0002598800000000 ] - [ 0.0000607300000000, 0.0006257500000000, -0.0000049300000000 ] - [ 0.0001818400000000, -0.0005319100000000, -0.0010448800000000 ] - [ 0.0000426300000000, 0.0000016100000000, 0.0008572000000000 ] - [ -0.0024632000000000, 0.0038571400000000, 0.0009880700000000 ]- atom: 26 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000035200000000, -0.0002053700000000, 0.0001410200000000 ] - [ 0.0013554800000000, -0.0005357100000000, 0.0001800800000000 ] - [ -0.0000252900000000, 0.0001274600000000, 0.0000811500000000 ] - [ 0.0001190900000000, 0.0001647000000000, -0.0000115900000000 ] - [ -0.0001769600000000, 0.0002319300000000, -0.0000138200000000 ] - [ -0.0001051800000000, 0.0000398800000000, -0.0000480500000000 ] - [ 0.0001046600000000, -0.0000455100000000, -0.0000197700000000 ] - [ 0.0007269000000000, -0.0000581900000000, -0.0014919200000000 ] - [ -0.0001502500000000, -0.0001001200000000, 0.0001964100000000 ] - [ 0.0000124800000000, 0.0001557300000000, 0.0000981700000000 ] - [ -0.0001763300000000, 0.0000086400000000, -0.0001085300000000 ] - [ -0.0001296700000000, 0.0001954700000000, 0.0002801500000000 ] - [ -0.0000977100000000, -0.0000527800000000, -0.0000460500000000 ] - [ -0.0001490800000000, -0.0000214900000000, 0.0001633800000000 ] - [ 0.0000939800000000, 0.0000358200000000, 0.0001744400000000 ] - [ -0.0000071900000000, -0.0000645200000000, -0.0001019300000000 ] - [ -0.0001160300000000, 0.0001271600000000, 0.0000468800000000 ] - [ 0.0002373200000000, -0.0000436200000000, 0.0002193800000000 ] - [ 0.0001106500000000, 0.0000552200000000, -0.0000379300000000 ] - [ 0.0000331500000000, -0.0000903000000000, 0.0000618700000000 ] - [ -0.0002858300000000, -0.0001876900000000, -0.0000205600000000 ] - [ -0.0003854400000000, -0.0001185900000000, -0.0001084700000000 ] - [ 0.0002123700000000, -0.0001347200000000, -0.0000008700000000 ] - [ -0.0000049500000000, 0.0001067700000000, -0.0002814300000000 ] - [ -0.0000762700000000, -0.0001804200000000, 0.0003287700000000 ] - [ -0.0692470200000000, 0.0004270600000000, 0.0008926000000000 ] - [ -0.0006638400000000, -0.0002542600000000, 0.0004566200000000 ] - [ 0.0000242900000000, 0.0000738400000000, -0.0001349300000000 ] - [ 0.0001287200000000, -0.0002542800000000, 0.0003279000000000 ] - [ -0.0006523300000000, -0.0004636700000000, 0.0002570000000000 ] - [ 0.0002819200000000, 0.0002270300000000, 0.0003115400000000 ] - [ 0.0028133000000000, -0.0051945500000000, 0.0008976500000000 ] - [ -0.0002758100000000, 0.0000286600000000, -0.0003271100000000 ] - [ -0.0000014500000000, -0.0000969500000000, 0.0000309200000000 ] - [ 0.0001226900000000, -0.0003772600000000, -0.0000919300000000 ] - [ -0.0000115800000000, -0.0003391500000000, -0.0001289300000000 ] - [ -0.0007300500000000, 0.0006093900000000, -0.0002369400000000 ] - [ 0.0005866900000000, -0.0002471700000000, 0.0006237700000000 ] - [ -0.0000017600000000, -0.0001541800000000, 0.0002982900000000 ] - [ -0.0002746600000000, 0.0006354800000000, 0.0005569500000000 ] - [ -0.0006881100000000, -0.0001580800000000, -0.0003521300000000 ] - [ -0.0008003700000000, 0.0001716800000000, -0.0007450900000000 ] - [ 0.0000812200000000, -0.0005715200000000, 0.0002026100000000 ] - [ -0.0002975200000000, 0.0003046800000000, 0.0004583700000000 ] - [ 0.0004715600000000, 0.0002930600000000, 0.0005007400000000 ] - [ -0.0003295500000000, 0.0000454400000000, 0.0002615200000000 ] - [ 0.0001649900000000, 0.0005244100000000, 0.0007041500000000 ] - [ -0.0002334600000000, -0.0001043600000000, 0.0005054000000000 ] - [ 0.0003614900000000, 0.0001519200000000, 0.0000449000000000 ] - [ -0.0007986700000000, 0.0003109400000000, 0.0001028900000000 ] - [ -0.0001577000000000, -0.0005048500000000, 0.0003331000000000 ] - [ 0.0001368000000000, 0.0005202800000000, 0.0000252200000000 ] - [ 0.0066462700000000, 0.0084941400000000, 0.0085562400000000 ] - [ 0.0000270900000000, 0.0000892900000000, -0.0002751000000000 ] - [ 0.0001129500000000, -0.0002150800000000, -0.0006409500000000 ] - [ 0.0002001800000000, -0.0001591600000000, -0.0005117600000000 ] - [ 0.0002544100000000, 0.0014188600000000, -0.0001682300000000 ] - [ -0.0000835200000000, 0.0007990800000000, -0.0003808900000000 ] - [ 0.0005954700000000, 0.0005433100000000, -0.0003049600000000 ] - [ 0.0004192000000000, -0.0001070900000000, 0.0005787200000000 ] - [ -0.0001724300000000, -0.0011484200000000, 0.0000538200000000 ] - [ 0.0001410300000000, 0.0003565400000000, -0.0002957600000000 ] - [ -0.0000099400000000, -0.0008432100000000, 0.0001052300000000 ] - [ -0.0002368900000000, -0.0003633000000000, -0.0003227400000000 ] - [ 0.0004990000000000, -0.0004431200000000, -0.0004105600000000 ] - [ -0.0002110500000000, -0.0001051900000000, -0.0003405400000000 ] - [ -0.0008288300000000, 0.0000790700000000, -0.0000587200000000 ] - [ -0.0000654800000000, 0.0005884000000000, -0.0003307700000000 ] - [ 0.0001400500000000, -0.0005083000000000, 0.0000387300000000 ] - [ 0.0002460200000000, -0.0003601300000000, 0.0000106400000000 ] - [ -0.0000310500000000, 0.0001572600000000, 0.0002924300000000 ] - [ -0.0001920000000000, -0.0001436200000000, -0.0000708800000000 ] - [ -0.0000403900000000, 0.0002869600000000, 0.0002649000000000 ] - [ -0.0006843000000000, -0.0001735800000000, -0.0001672500000000 ] - [ 0.0232557900000000, 0.0056720600000000, -0.0234330200000000 ] - [ 0.0000885400000000, 0.0000192800000000, -0.0004161200000000 ] - [ 0.0009885100000000, 0.0001789300000000, 0.0002366200000000 ] - [ -0.0005139300000000, -0.0002162000000000, 0.0001091100000000 ] - [ -0.0002601400000000, -0.0003862500000000, 0.0001158500000000 ] - [ -0.0002603000000000, 0.0003700300000000, 0.0003910900000000 ] - [ -0.0001991100000000, -0.0003149000000000, 0.0000732500000000 ] - [ 0.0003842700000000, 0.0001939200000000, 0.0000227600000000 ] - [ 0.0003273700000000, -0.0005285000000000, 0.0006703100000000 ] - [ 0.0008489900000000, -0.0003635600000000, 0.0007182100000000 ] - [ -0.0002721900000000, 0.0006510900000000, -0.0000552100000000 ] - [ 0.0001776300000000, -0.0004715200000000, 0.0000796300000000 ] - [ -0.0002026900000000, -0.0002916700000000, -0.0002307200000000 ] - [ 0.0002918900000000, 0.0006166200000000, -0.0005934800000000 ] - [ -0.0002545100000000, -0.0004703700000000, 0.0008313900000000 ] - [ 0.0006899800000000, -0.0000125300000000, 0.0003276700000000 ] - [ 0.0007553400000000, -0.0004663200000000, 0.0000518400000000 ] - [ -0.0002722400000000, 0.0000118300000000, 0.0001115300000000 ] - [ -0.0002574100000000, -0.0001177300000000, 0.0001451800000000 ] - [ -0.0000337100000000, 0.0002351300000000, -0.0004491300000000 ] - [ -0.0002516200000000, 0.0004123100000000, -0.0005721000000000 ] - [ 0.0000400800000000, 0.0002848100000000, 0.0004535100000000 ] - [ 0.0000839900000000, 0.0005184900000000, -0.0002436700000000 ] - [ 0.0000445000000000, -0.0002666300000000, 0.0006811500000000 ] - [ -0.0003175400000000, 0.0003561000000000, -0.0000754400000000 ] - [ -0.0000914500000000, 0.0002966100000000, 0.0002569300000000 ] - [ 0.0353669800000000, -0.0109632700000000, 0.0099620100000000 ] - [ -0.0001155800000000, -0.0004588500000000, -0.0004813100000000 ] - [ 0.0005304600000000, -0.0003012800000000, 0.0001579900000000 ] - [ -0.0001731600000000, 0.0003518400000000, 0.0003563200000000 ] - [ 0.0009130400000000, -0.0002395200000000, 0.0000622100000000 ] - [ 0.0002015000000000, 0.0007300200000000, 0.0009068800000000 ] - [ 0.0001001900000000, -0.0005111800000000, -0.0004222000000000 ] - [ -0.0001625200000000, 0.0003256900000000, 0.0004187900000000 ] - [ 0.0004936500000000, 0.0001825800000000, -0.0000820300000000 ] - [ 0.0007336900000000, -0.0007708300000000, -0.0003303800000000 ] - [ 0.0004184700000000, 0.0003488500000000, -0.0003743200000000 ] - [ 0.0003925500000000, 0.0000868900000000, -0.0004591300000000 ] - [ -0.0002080500000000, -0.0005488800000000, 0.0003763000000000 ] - [ -0.0000628600000000, 0.0001442000000000, -0.0002354300000000 ] - [ -0.0002170000000000, 0.0007322100000000, -0.0002165000000000 ] - [ -0.0018695600000000, 0.0002549800000000, -0.0000737300000000 ] - [ 0.0006259800000000, 0.0001013000000000, -0.0002358000000000 ] - [ 0.0001200900000000, 0.0004044300000000, 0.0001505200000000 ] - [ 0.0001194100000000, 0.0004019000000000, 0.0004667200000000 ] - [ 0.0005860100000000, -0.0000333600000000, -0.0003721600000000 ] - [ -0.0002307000000000, 0.0004058900000000, 0.0003236600000000 ] - [ -0.0001033800000000, 0.0002110000000000, -0.0000863100000000 ] - [ -0.0001282200000000, -0.0006093800000000, 0.0005309400000000 ] - [ 0.0000200000000000, 0.0005876800000000, -0.0006276600000000 ]- atom: 26 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000013400000000, -0.0001123500000000, 0.0001738400000000 ] - [ -0.0010758000000000, 0.0005528700000000, -0.0005073000000000 ] - [ 0.0000270100000000, 0.0001916400000000, 0.0002364500000000 ] - [ 0.0001998500000000, 0.0001518200000000, 0.0000116200000000 ] - [ -0.0001362600000000, 0.0000831000000000, 0.0000138200000000 ] - [ 0.0001025600000000, -0.0000449100000000, 0.0000514700000000 ] - [ 0.0000479700000000, 0.0001960600000000, -0.0001315200000000 ] - [ -0.0005619500000000, -0.0000922400000000, 0.0013177800000000 ] - [ -0.0000038400000000, 0.0002488600000000, -0.0003457500000000 ] - [ -0.0000079600000000, -0.0001504600000000, -0.0000985100000000 ] - [ -0.0001404500000000, -0.0000134800000000, -0.0002040900000000 ] - [ 0.0001285400000000, -0.0005124400000000, -0.0005978100000000 ] - [ -0.0000515200000000, -0.0000982300000000, 0.0001970800000000 ] - [ -0.0001689500000000, 0.0000219300000000, 0.0001533100000000 ] - [ 0.0000576800000000, 0.0001136000000000, -0.0000271800000000 ] - [ 0.0000090700000000, 0.0000646300000000, 0.0001041300000000 ] - [ -0.0000361200000000, 0.0000188900000000, 0.0001034800000000 ] - [ 0.0000827200000000, 0.0000427900000000, 0.0000965900000000 ] - [ 0.0000473700000000, -0.0002059100000000, 0.0001864300000000 ] - [ -0.0000299400000000, 0.0000940800000000, -0.0000624800000000 ] - [ -0.0000286700000000, -0.0001309700000000, 0.0000184700000000 ] - [ 0.0002353700000000, -0.0000259000000000, -0.0000413200000000 ] - [ 0.0001069400000000, -0.0001799800000000, -0.0000011800000000 ] - [ 0.0000038800000000, 0.0002088000000000, -0.0000375700000000 ] - [ -0.0002200500000000, 0.0004841400000000, -0.0006327100000000 ] - [ 0.0677440700000000, -0.0008734500000000, -0.0027693100000000 ] - [ -0.0005790700000000, -0.0001058000000000, 0.0003832800000000 ] - [ 0.0002837600000000, -0.0003868000000000, 0.0004444100000000 ] - [ -0.0005262300000000, 0.0002677000000000, 0.0006271100000000 ] - [ 0.0000630800000000, 0.0002486900000000, 0.0004751700000000 ] - [ 0.0003125600000000, -0.0000095000000000, 0.0004266000000000 ] - [ -0.0024908400000000, 0.0047729900000000, -0.0011595400000000 ] - [ -0.0004544100000000, -0.0002414600000000, -0.0002499700000000 ] - [ -0.0002828600000000, -0.0001900900000000, 0.0002591800000000 ] - [ -0.0001085200000000, -0.0000029600000000, -0.0002753500000000 ] - [ -0.0005692800000000, -0.0003965600000000, -0.0000973200000000 ] - [ 0.0001448800000000, -0.0003974300000000, -0.0004898200000000 ] - [ 0.0006637200000000, -0.0001043800000000, -0.0014568400000000 ] - [ 0.0002182900000000, -0.0004466900000000, 0.0004324400000000 ] - [ 0.0000603000000000, -0.0000536900000000, 0.0001726600000000 ] - [ -0.0005429900000000, -0.0006889900000000, 0.0000049700000000 ] - [ 0.0008339700000000, 0.0002001600000000, 0.0010954000000000 ] - [ -0.0005380700000000, 0.0001307100000000, -0.0006398300000000 ] - [ -0.0005379200000000, 0.0000561900000000, 0.0007796800000000 ] - [ 0.0003715200000000, 0.0009452100000000, -0.0001385600000000 ] - [ -0.0000631900000000, -0.0000250700000000, 0.0000897000000000 ] - [ -0.0001622200000000, -0.0001449800000000, 0.0002526200000000 ] - [ 0.0000335400000000, -0.0006389500000000, 0.0000799100000000 ] - [ 0.0005981100000000, -0.0001417100000000, 0.0003353700000000 ] - [ -0.0004242500000000, 0.0005324300000000, 0.0002515400000000 ] - [ -0.0006825800000000, -0.0007386900000000, 0.0000265900000000 ] - [ -0.0003396100000000, 0.0002236600000000, -0.0006148200000000 ] - [ -0.0062341200000000, -0.0085411000000000, -0.0095258800000000 ] - [ 0.0002516100000000, 0.0001952300000000, -0.0000203800000000 ] - [ 0.0002539600000000, 0.0001886900000000, 0.0010273300000000 ] - [ 0.0006486700000000, 0.0005228900000000, -0.0007273500000000 ] - [ 0.0010015400000000, -0.0022398600000000, 0.0005172500000000 ] - [ -0.0002969300000000, 0.0001460100000000, 0.0003864200000000 ] - [ 0.0006454300000000, 0.0003022600000000, -0.0000551400000000 ] - [ 0.0004169900000000, -0.0002578100000000, 0.0006486600000000 ] - [ -0.0001869800000000, 0.0001953300000000, -0.0000630400000000 ] - [ 0.0000603600000000, 0.0002381200000000, -0.0004450300000000 ] - [ -0.0007352000000000, 0.0010549000000000, 0.0004777200000000 ] - [ -0.0006005600000000, -0.0000051500000000, -0.0009177700000000 ] - [ -0.0008629200000000, 0.0004368100000000, -0.0005383000000000 ] - [ -0.0001889400000000, 0.0000869900000000, -0.0000044800000000 ] - [ -0.0001134400000000, -0.0000894400000000, 0.0004408100000000 ] - [ 0.0008026500000000, -0.0007735000000000, 0.0009046100000000 ] - [ -0.0001259900000000, -0.0004469600000000, -0.0004273800000000 ] - [ 0.0004873700000000, -0.0002143100000000, -0.0002183100000000 ] - [ -0.0003443900000000, -0.0005153400000000, -0.0002816800000000 ] - [ -0.0005351000000000, -0.0004296800000000, 0.0002777100000000 ] - [ 0.0004935600000000, 0.0001431900000000, 0.0001737700000000 ] - [ -0.0002603900000000, 0.0001722500000000, -0.0002090400000000 ] - [ -0.0235581600000000, -0.0062469300000000, 0.0230583100000000 ] - [ 0.0003653300000000, -0.0004607400000000, -0.0000016900000000 ] - [ 0.0002506300000000, 0.0001853900000000, 0.0006047900000000 ] - [ 0.0000788700000000, -0.0002109000000000, 0.0003350700000000 ] - [ -0.0000129400000000, 0.0000965300000000, -0.0003915200000000 ] - [ 0.0006272500000000, 0.0004676500000000, 0.0008552900000000 ] - [ 0.0001794800000000, -0.0000890500000000, 0.0002884200000000 ] - [ 0.0000141900000000, -0.0001763100000000, -0.0003663900000000 ] - [ 0.0000227300000000, -0.0007128600000000, 0.0001611300000000 ] - [ -0.0002694200000000, -0.0003634000000000, -0.0005045700000000 ] - [ -0.0005544900000000, 0.0005803600000000, -0.0003046700000000 ] - [ 0.0002163500000000, 0.0001158300000000, -0.0000872200000000 ] - [ -0.0001742700000000, 0.0006673100000000, 0.0002181400000000 ] - [ -0.0002834000000000, 0.0003336900000000, 0.0002157300000000 ] - [ -0.0001032700000000, -0.0003519400000000, 0.0004206000000000 ] - [ 0.0002580500000000, 0.0003906000000000, -0.0003255600000000 ] - [ -0.0003674700000000, -0.0004863600000000, -0.0000664400000000 ] - [ -0.0006753800000000, 0.0003545000000000, -0.0001147400000000 ] - [ -0.0007007900000000, -0.0002654700000000, -0.0001615100000000 ] - [ 0.0006300700000000, -0.0004478300000000, -0.0002811900000000 ] - [ -0.0001038400000000, 0.0004126500000000, -0.0006666900000000 ] - [ -0.0005008400000000, 0.0001651200000000, -0.0000328500000000 ] - [ -0.0005209200000000, -0.0000732400000000, -0.0001801400000000 ] - [ 0.0003437900000000, 0.0002734200000000, 0.0002590400000000 ] - [ -0.0004093500000000, 0.0002239000000000, -0.0001263400000000 ] - [ 0.0003694300000000, -0.0000178100000000, 0.0000212500000000 ] - [ -0.0338548200000000, 0.0096887300000000, -0.0107661800000000 ] - [ -0.0000943800000000, -0.0001333400000000, -0.0002602100000000 ] - [ -0.0000776300000000, -0.0001352400000000, 0.0002668300000000 ] - [ -0.0004127500000000, 0.0003740900000000, -0.0001437500000000 ] - [ 0.0000412000000000, -0.0001414200000000, -0.0000574400000000 ] - [ 0.0000068100000000, -0.0000024200000000, -0.0003296400000000 ] - [ 0.0001040400000000, -0.0002440800000000, -0.0001553500000000 ] - [ -0.0001257900000000, -0.0000320700000000, -0.0001268400000000 ] - [ -0.0001077500000000, 0.0001648000000000, 0.0001060500000000 ] - [ 0.0000939500000000, -0.0004741300000000, -0.0000247200000000 ] - [ 0.0001659200000000, 0.0003799500000000, 0.0001546600000000 ] - [ 0.0003439300000000, 0.0001244800000000, -0.0001259900000000 ] - [ 0.0002070100000000, -0.0003983500000000, -0.0000039700000000 ] - [ 0.0004622700000000, 0.0008157000000000, 0.0002520700000000 ] - [ 0.0002260100000000, -0.0003422900000000, -0.0007254800000000 ] - [ 0.0006219800000000, 0.0001136800000000, -0.0007531900000000 ] - [ -0.0001926300000000, 0.0003526600000000, -0.0002014200000000 ] - [ 0.0008297800000000, -0.0004078700000000, -0.0005213600000000 ] - [ -0.0004808400000000, 0.0008442700000000, 0.0003780300000000 ] - [ 0.0001501900000000, 0.0006236300000000, 0.0005964400000000 ] - [ 0.0002279900000000, 0.0005424800000000, 0.0000520300000000 ] - [ 0.0000941900000000, 0.0001730800000000, -0.0002901800000000 ] - [ 0.0001303800000000, 0.0002302400000000, 0.0004185100000000 ] - [ 0.0003302700000000, 0.0006529000000000, -0.0002079900000000 ]- atom: 26 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000196700000000, -0.0001839200000000, 0.0001481200000000 ] - [ -0.0004482400000000, -0.0001337100000000, -0.0003204300000000 ] - [ 0.0000256100000000, 0.0001029700000000, 0.0001623700000000 ] - [ 0.0001441200000000, 0.0001740300000000, -0.0000525300000000 ] - [ -0.0001302300000000, 0.0001759400000000, -0.0000011000000000 ] - [ 0.0000566200000000, -0.0000075600000000, -0.0001073200000000 ] - [ -0.0000293300000000, -0.0000186900000000, -0.0001371700000000 ] - [ 0.0000838600000000, -0.0003591000000000, -0.0001306800000000 ] - [ -0.0002173600000000, 0.0000927000000000, 0.0000526600000000 ] - [ -0.0000705100000000, -0.0000349400000000, 0.0000237600000000 ] - [ -0.0001813100000000, 0.0000277500000000, -0.0002206800000000 ] - [ 0.0003133300000000, 0.0001046000000000, 0.0006514400000000 ] - [ -0.0000728200000000, -0.0000250300000000, 0.0001034500000000 ] - [ -0.0001562300000000, -0.0000389400000000, 0.0001504800000000 ] - [ 0.0001447900000000, 0.0000002900000000, 0.0001486200000000 ] - [ -0.0000462500000000, 0.0000338200000000, -0.0000134700000000 ] - [ -0.0000722200000000, 0.0000972500000000, 0.0000902900000000 ] - [ 0.0001687300000000, -0.0000004800000000, 0.0001247000000000 ] - [ 0.0000848700000000, -0.0001675300000000, 0.0001245600000000 ] - [ 0.0001005300000000, -0.0000213800000000, 0.0000663700000000 ] - [ -0.0001786800000000, -0.0000616800000000, -0.0000232300000000 ] - [ -0.0002204200000000, 0.0014821700000000, -0.0005636100000000 ] - [ 0.0000387200000000, -0.0004999300000000, 0.0001978800000000 ] - [ -0.0000200800000000, 0.0001735400000000, -0.0002383600000000 ] - [ -0.0001611500000000, 0.0001195600000000, -0.0000917100000000 ] - [ 0.0006312200000000, -0.0730996600000000, -0.0020177200000000 ] - [ -0.0005865700000000, -0.0002231000000000, 0.0003848800000000 ] - [ 0.0001449600000000, -0.0001717900000000, 0.0001237600000000 ] - [ -0.0000752500000000, 0.0001079500000000, 0.0003986100000000 ] - [ -0.0001748100000000, 0.0000112700000000, 0.0002333700000000 ] - [ 0.0002230300000000, -0.0000384800000000, 0.0004448400000000 ] - [ -0.0032072200000000, 0.0407370800000000, -0.0045568100000000 ] - [ -0.0001564300000000, -0.0000898400000000, -0.0003080300000000 ] - [ 0.0000350000000000, -0.0000130400000000, -0.0001066500000000 ] - [ -0.0000176300000000, -0.0000618000000000, -0.0002098400000000 ] - [ -0.0006415100000000, -0.0002527200000000, -0.0006885500000000 ] - [ -0.0002074700000000, 0.0001658300000000, -0.0001461400000000 ] - [ 0.0005406100000000, -0.0014138600000000, -0.0008234300000000 ] - [ 0.0000112100000000, -0.0004262700000000, 0.0003128600000000 ] - [ -0.0000390900000000, 0.0004178300000000, 0.0002589000000000 ] - [ -0.0006779200000000, -0.0002551300000000, 0.0001140200000000 ] - [ 0.0005194400000000, -0.0000227500000000, 0.0008437100000000 ] - [ -0.0000204400000000, -0.0002114900000000, -0.0003807000000000 ] - [ -0.0004790800000000, 0.0001568000000000, 0.0005007100000000 ] - [ 0.0005069000000000, 0.0000706100000000, -0.0001460900000000 ] - [ 0.0002277900000000, -0.0003126700000000, 0.0003558700000000 ] - [ 0.0001642000000000, 0.0001523200000000, 0.0006405400000000 ] - [ 0.0002576900000000, -0.0000846600000000, 0.0005831000000000 ] - [ 0.0005780300000000, -0.0002493700000000, 0.0000590400000000 ] - [ -0.0004304200000000, 0.0004465500000000, 0.0001464400000000 ] - [ -0.0002751600000000, -0.0006440400000000, 0.0003333100000000 ] - [ -0.0003546400000000, 0.0003326800000000, -0.0004586100000000 ] - [ 0.0065802400000000, 0.0187799000000000, 0.0172336400000000 ] - [ 0.0001851200000000, 0.0006205400000000, -0.0002658500000000 ] - [ 0.0002030800000000, 0.0004905800000000, -0.0002109600000000 ] - [ -0.0003360700000000, -0.0001848200000000, -0.0023741100000000 ] - [ 0.0023655100000000, -0.0000824800000000, 0.0000671100000000 ] - [ -0.0004913400000000, 0.0004305300000000, -0.0004450800000000 ] - [ 0.0004977600000000, 0.0005794900000000, -0.0000226300000000 ] - [ 0.0003853600000000, -0.0003796700000000, 0.0004363400000000 ] - [ -0.0012364100000000, -0.0003701500000000, -0.0003596500000000 ] - [ 0.0001578500000000, 0.0003649100000000, -0.0001290600000000 ] - [ -0.0000074200000000, -0.0001504700000000, 0.0006666200000000 ] - [ -0.0004963100000000, -0.0002591100000000, -0.0006865700000000 ] - [ -0.0001473300000000, -0.0007217700000000, -0.0010340500000000 ] - [ 0.0000460000000000, 0.0001844700000000, -0.0002154700000000 ] - [ -0.0005108800000000, -0.0000850300000000, 0.0002051900000000 ] - [ -0.0008156400000000, -0.0009810200000000, 0.0016627900000000 ] - [ 0.0009406000000000, -0.0016251300000000, 0.0003216000000000 ] - [ 0.0004031100000000, -0.0003689700000000, 0.0000332700000000 ] - [ -0.0003151400000000, 0.0000007200000000, 0.0003678200000000 ] - [ -0.0001753000000000, -0.0002781100000000, 0.0000862700000000 ] - [ 0.0001172900000000, -0.0003580300000000, 0.0004197900000000 ] - [ -0.0005869200000000, -0.0000723100000000, -0.0001081600000000 ] - [ 0.0063237400000000, 0.0039262800000000, -0.0077029400000000 ] - [ -0.0000007100000000, -0.0002829000000000, -0.0001966900000000 ] - [ 0.0006786900000000, 0.0005558200000000, 0.0003870400000000 ] - [ -0.0002517600000000, -0.0004326000000000, 0.0002952900000000 ] - [ -0.0003374000000000, -0.0005311800000000, -0.0005183300000000 ] - [ -0.0000464700000000, 0.0005192500000000, 0.0007494200000000 ] - [ -0.0005723100000000, 0.0003458600000000, -0.0000229600000000 ] - [ -0.0001490500000000, -0.0001373400000000, -0.0003595800000000 ] - [ 0.0000902000000000, -0.0005573900000000, 0.0004172700000000 ] - [ 0.0005024500000000, -0.0003011900000000, 0.0000862900000000 ] - [ -0.0003382400000000, 0.0005791000000000, -0.0002205700000000 ] - [ 0.0002149500000000, 0.0000829800000000, 0.0000139100000000 ] - [ -0.0003071700000000, 0.0005104800000000, -0.0000066800000000 ] - [ 0.0000834500000000, 0.0005797600000000, -0.0001976600000000 ] - [ -0.0001375900000000, -0.0004304300000000, 0.0007027400000000 ] - [ 0.0003472400000000, 0.0004374700000000, 0.0003359600000000 ] - [ 0.0000996100000000, -0.0003269500000000, 0.0002369900000000 ] - [ -0.0001402800000000, 0.0001887100000000, 0.0001564400000000 ] - [ -0.0005627700000000, -0.0002245700000000, -0.0000788700000000 ] - [ 0.0003186100000000, -0.0001185000000000, -0.0004376700000000 ] - [ -0.0003923300000000, 0.0004836500000000, -0.0007010100000000 ] - [ -0.0002036700000000, 0.0003135800000000, 0.0001490100000000 ] - [ 0.0002453300000000, 0.0013391000000000, -0.0000130400000000 ] - [ -0.0000405200000000, -0.0000624600000000, 0.0005340300000000 ] - [ -0.0006133400000000, 0.0007800700000000, -0.0002552800000000 ] - [ 0.0001823800000000, 0.0000660400000000, 0.0000480700000000 ] - [ -0.0101701400000000, 0.0062644600000000, -0.0033306600000000 ] - [ 0.0004688500000000, 0.0000202500000000, -0.0005517100000000 ] - [ 0.0004993300000000, -0.0002816100000000, 0.0002199600000000 ] - [ -0.0003152100000000, 0.0007713500000000, 0.0000907100000000 ] - [ 0.0007803800000000, 0.0000146600000000, 0.0001855100000000 ] - [ 0.0006094300000000, 0.0004876800000000, 0.0002754200000000 ] - [ 0.0000947100000000, -0.0005466500000000, -0.0003681000000000 ] - [ -0.0002258900000000, 0.0003098800000000, 0.0002952500000000 ] - [ 0.0001131300000000, 0.0003826300000000, 0.0001065700000000 ] - [ 0.0001706200000000, -0.0006468700000000, -0.0000623700000000 ] - [ 0.0002457900000000, 0.0007720100000000, 0.0000339400000000 ] - [ 0.0000498200000000, 0.0000262000000000, -0.0003442300000000 ] - [ 0.0000416800000000, -0.0005634300000000, 0.0004612900000000 ] - [ 0.0004044700000000, 0.0002976600000000, 0.0001285100000000 ] - [ -0.0008350900000000, 0.0012363800000000, -0.0005355000000000 ] - [ -0.0005456700000000, 0.0001468600000000, -0.0012677100000000 ] - [ 0.0003467100000000, 0.0003125700000000, -0.0002575200000000 ] - [ 0.0003735700000000, 0.0006562600000000, 0.0002517700000000 ] - [ 0.0000342500000000, 0.0004328000000000, 0.0004251000000000 ] - [ 0.0004890600000000, 0.0005660400000000, -0.0003349100000000 ] - [ -0.0001906400000000, 0.0004873500000000, -0.0000720400000000 ] - [ 0.0000882100000000, -0.0004514100000000, -0.0003569100000000 ] - [ -0.0001058600000000, -0.0002584500000000, 0.0005034000000000 ] - [ 0.0001498300000000, 0.0006666400000000, -0.0005815600000000 ]- atom: 26 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000194500000000, -0.0001311900000000, 0.0001649700000000 ] - [ 0.0007588000000000, 0.0001316200000000, 0.0000089900000000 ] - [ -0.0000246000000000, 0.0002152100000000, 0.0001501200000000 ] - [ 0.0001687000000000, 0.0001386300000000, 0.0000521400000000 ] - [ -0.0001843700000000, 0.0001363200000000, 0.0000007000000000 ] - [ -0.0000585700000000, 0.0000087900000000, 0.0001111700000000 ] - [ 0.0001792500000000, 0.0001741900000000, -0.0000222600000000 ] - [ 0.0000694600000000, 0.0002052800000000, -0.0000187300000000 ] - [ 0.0000649700000000, 0.0000578500000000, -0.0002005600000000 ] - [ 0.0000773800000000, 0.0000393000000000, -0.0000286700000000 ] - [ -0.0001339000000000, -0.0000299000000000, -0.0000952400000000 ] - [ -0.0003064900000000, -0.0004124500000000, -0.0009487000000000 ] - [ -0.0000792700000000, -0.0001256100000000, 0.0000468700000000 ] - [ -0.0001580200000000, 0.0000392400000000, 0.0001626400000000 ] - [ 0.0000005900000000, 0.0001532600000000, 0.0000022500000000 ] - [ 0.0000424400000000, -0.0000326200000000, 0.0000114500000000 ] - [ -0.0000808300000000, 0.0000545700000000, 0.0000636800000000 ] - [ 0.0001489100000000, 0.0000016900000000, 0.0001910200000000 ] - [ 0.0000708300000000, 0.0000175100000000, 0.0000209000000000 ] - [ -0.0001062800000000, 0.0000198500000000, -0.0000599500000000 ] - [ -0.0001314500000000, -0.0002575100000000, 0.0000235900000000 ] - [ 0.0000736000000000, -0.0016940700000000, 0.0004348700000000 ] - [ 0.0002744900000000, 0.0001833500000000, -0.0001959500000000 ] - [ 0.0000184200000000, 0.0001412200000000, -0.0000770000000000 ] - [ -0.0001280900000000, 0.0001692300000000, -0.0002002100000000 ] - [ -0.0006549600000000, 0.0705708800000000, 0.0019697600000000 ] - [ -0.0006564300000000, -0.0001298000000000, 0.0004439700000000 ] - [ 0.0001477300000000, -0.0001257600000000, 0.0001650400000000 ] - [ -0.0003139500000000, -0.0001028000000000, 0.0005623500000000 ] - [ -0.0004285600000000, -0.0002323800000000, 0.0005051900000000 ] - [ 0.0003671000000000, 0.0002531200000000, 0.0002966000000000 ] - [ 0.0033870600000000, -0.0396227800000000, 0.0040142900000000 ] - [ -0.0005860300000000, -0.0001180000000000, -0.0002758600000000 ] - [ -0.0003398800000000, -0.0002768900000000, 0.0004146400000000 ] - [ 0.0000303500000000, -0.0003171000000000, -0.0001657100000000 ] - [ 0.0000595400000000, -0.0004938100000000, 0.0004656800000000 ] - [ -0.0003816500000000, 0.0000453000000000, -0.0005884900000000 ] - [ 0.0006992000000000, 0.0010819900000000, -0.0000078300000000 ] - [ 0.0002237100000000, -0.0001881300000000, 0.0004158300000000 ] - [ -0.0001761400000000, 0.0001693100000000, 0.0004704400000000 ] - [ -0.0005594300000000, -0.0005784000000000, -0.0004740500000000 ] - [ -0.0004949900000000, 0.0004065400000000, -0.0005194000000000 ] - [ -0.0004259800000000, -0.0002502700000000, -0.0000554000000000 ] - [ -0.0003444800000000, 0.0002021100000000, 0.0007469600000000 ] - [ 0.0003378800000000, 0.0011747300000000, 0.0005021200000000 ] - [ -0.0006129100000000, 0.0003257400000000, 0.0000246700000000 ] - [ -0.0001590300000000, 0.0002167300000000, 0.0003239800000000 ] - [ -0.0004520200000000, -0.0006511900000000, -0.0000039300000000 ] - [ 0.0003723100000000, 0.0002650200000000, 0.0003289700000000 ] - [ -0.0008000000000000, 0.0003856800000000, 0.0002111500000000 ] - [ -0.0005676200000000, -0.0005997900000000, 0.0000264700000000 ] - [ 0.0001304200000000, 0.0004116900000000, -0.0001325900000000 ] - [ -0.0064219000000000, -0.0190867400000000, -0.0186542200000000 ] - [ 0.0001071200000000, -0.0003359000000000, -0.0000300800000000 ] - [ 0.0001550700000000, -0.0005019500000000, 0.0005862900000000 ] - [ 0.0011549100000000, 0.0005529900000000, 0.0011021400000000 ] - [ -0.0011119800000000, -0.0007114800000000, 0.0002752300000000 ] - [ 0.0001100800000000, 0.0005254000000000, 0.0004406300000000 ] - [ 0.0007459300000000, 0.0002542700000000, -0.0003378500000000 ] - [ 0.0004493200000000, 0.0000050300000000, 0.0008080800000000 ] - [ 0.0008658800000000, -0.0005850300000000, 0.0003648800000000 ] - [ 0.0000465900000000, 0.0002166900000000, -0.0006124500000000 ] - [ -0.0007352700000000, 0.0003638500000000, -0.0000687200000000 ] - [ -0.0003390200000000, -0.0001110200000000, -0.0005673400000000 ] - [ -0.0002414600000000, 0.0007178900000000, 0.0000900100000000 ] - [ -0.0004194300000000, -0.0001961500000000, -0.0001387700000000 ] - [ -0.0004430100000000, 0.0000767400000000, 0.0001681500000000 ] - [ 0.0015447200000000, 0.0007990600000000, -0.0010837800000000 ] - [ -0.0009517200000000, 0.0006639200000000, -0.0007115600000000 ] - [ 0.0003314600000000, -0.0002059700000000, -0.0002433400000000 ] - [ -0.0000395700000000, -0.0003807100000000, -0.0003830800000000 ] - [ -0.0005623500000000, -0.0003001200000000, 0.0001281000000000 ] - [ 0.0003276300000000, 0.0008217600000000, 0.0000253700000000 ] - [ -0.0003659200000000, 0.0000788100000000, -0.0002749400000000 ] - [ -0.0062792700000000, -0.0042333500000000, 0.0066968000000000 ] - [ 0.0004464200000000, -0.0001550700000000, -0.0002336500000000 ] - [ 0.0005641000000000, -0.0001887300000000, 0.0004585500000000 ] - [ -0.0002027000000000, -0.0000091300000000, 0.0001495900000000 ] - [ 0.0000625700000000, 0.0002485400000000, 0.0002316900000000 ] - [ 0.0004111200000000, 0.0003125200000000, 0.0004974200000000 ] - [ 0.0005500300000000, -0.0007261500000000, 0.0003759600000000 ] - [ 0.0005515700000000, 0.0001490800000000, 0.0000011800000000 ] - [ 0.0002710200000000, -0.0006944800000000, 0.0004198900000000 ] - [ 0.0000700400000000, -0.0004381400000000, 0.0001314500000000 ] - [ -0.0005012900000000, 0.0006611900000000, -0.0001401700000000 ] - [ 0.0001297400000000, -0.0004724200000000, -0.0000012000000000 ] - [ -0.0000669200000000, -0.0001337300000000, 0.0000128200000000 ] - [ -0.0000743200000000, 0.0003688800000000, -0.0001791000000000 ] - [ -0.0002271400000000, -0.0004007500000000, 0.0005438300000000 ] - [ 0.0006020900000000, -0.0000543700000000, -0.0003313100000000 ] - [ 0.0002759600000000, -0.0006153500000000, -0.0002356300000000 ] - [ -0.0007975500000000, 0.0001905600000000, -0.0001631500000000 ] - [ -0.0003988900000000, -0.0001693300000000, 0.0000557800000000 ] - [ 0.0002841900000000, -0.0000988700000000, -0.0002994300000000 ] - [ 0.0000255400000000, 0.0003450500000000, -0.0005418800000000 ] - [ -0.0002448100000000, 0.0001322100000000, 0.0002824800000000 ] - [ -0.0006832000000000, -0.0008737200000000, -0.0004131200000000 ] - [ 0.0004386700000000, 0.0000556600000000, 0.0004065600000000 ] - [ -0.0001161100000000, -0.0001796900000000, 0.0000331500000000 ] - [ 0.0001050100000000, 0.0002258300000000, 0.0002381100000000 ] - [ 0.0105422100000000, -0.0070344300000000, 0.0020920700000000 ] - [ -0.0006998800000000, -0.0006241600000000, -0.0001769500000000 ] - [ -0.0000419600000000, -0.0001669400000000, 0.0002022100000000 ] - [ -0.0002620800000000, -0.0000386800000000, 0.0001159300000000 ] - [ 0.0001905000000000, -0.0004000100000000, -0.0001702200000000 ] - [ -0.0003996000000000, 0.0002358600000000, 0.0002976800000000 ] - [ 0.0001181800000000, -0.0001941800000000, -0.0002127800000000 ] - [ -0.0000886900000000, -0.0000017700000000, 0.0000167400000000 ] - [ 0.0002510600000000, -0.0000091300000000, -0.0001129600000000 ] - [ 0.0006570300000000, -0.0005997900000000, -0.0002924500000000 ] - [ 0.0003376400000000, -0.0000449700000000, -0.0002469600000000 ] - [ 0.0006965300000000, 0.0001990900000000, -0.0002551500000000 ] - [ -0.0000473300000000, -0.0003966300000000, -0.0000831500000000 ] - [ -0.0000232700000000, 0.0006643700000000, -0.0001196800000000 ] - [ 0.0008239400000000, -0.0008434400000000, -0.0004200700000000 ] - [ -0.0007052600000000, 0.0002203900000000, 0.0004232600000000 ] - [ 0.0000940200000000, 0.0001249800000000, -0.0001903000000000 ] - [ 0.0005748000000000, -0.0006579300000000, -0.0006263400000000 ] - [ -0.0004034200000000, 0.0008182400000000, 0.0004039600000000 ] - [ 0.0002388500000000, 0.0000486400000000, 0.0005830300000000 ] - [ 0.0001850000000000, 0.0004565400000000, 0.0004405300000000 ] - [ -0.0000939700000000, 0.0008385200000000, 0.0000038800000000 ] - [ 0.0001067700000000, -0.0001134500000000, 0.0004412100000000 ] - [ 0.0002081800000000, 0.0005857600000000, -0.0002557900000000 ]- atom: 26 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000481200000000, -0.0002762900000000, 0.0001050200000000 ] - [ 0.0004963900000000, -0.0000643900000000, -0.0004266600000000 ] - [ -0.0000152300000000, 0.0001320500000000, 0.0001290700000000 ] - [ 0.0001551100000000, 0.0001430900000000, -0.0000011300000000 ] - [ -0.0002162100000000, 0.0001406600000000, 0.0000010700000000 ] - [ 0.0000150200000000, 0.0000661000000000, -0.0000305500000000 ] - [ 0.0000519100000000, 0.0000358000000000, -0.0000695600000000 ] - [ -0.0013886600000000, -0.0002230400000000, 0.0011589100000000 ] - [ 0.0000356800000000, 0.0001926200000000, -0.0001282600000000 ] - [ -0.0000289800000000, 0.0000265700000000, 0.0001397600000000 ] - [ -0.0000930000000000, 0.0000281100000000, -0.0002133800000000 ] - [ 0.0004470000000000, 0.0007335300000000, 0.0007120200000000 ] - [ -0.0000537800000000, -0.0000084500000000, 0.0000333100000000 ] - [ -0.0001488900000000, -0.0000485000000000, 0.0001586300000000 ] - [ 0.0000591000000000, 0.0000732700000000, 0.0001035100000000 ] - [ -0.0000118800000000, -0.0000450100000000, -0.0000270000000000 ] - [ -0.0000537500000000, 0.0000694800000000, 0.0000974400000000 ] - [ 0.0002030000000000, 0.0000156400000000, 0.0001845100000000 ] - [ 0.0000902600000000, 0.0000262900000000, 0.0000953700000000 ] - [ 0.0000550500000000, -0.0000968800000000, -0.0000367700000000 ] - [ -0.0001714200000000, -0.0001818800000000, 0.0001177600000000 ] - [ -0.0000644600000000, -0.0006605300000000, -0.0003607200000000 ] - [ 0.0001248200000000, -0.0000913200000000, 0.0001301800000000 ] - [ 0.0000517300000000, 0.0000948300000000, -0.0002059800000000 ] - [ -0.0003585400000000, -0.0000926000000000, -0.0000265700000000 ] - [ 0.0021401300000000, -0.0021669900000000, -0.0646508900000000 ] - [ -0.0005959600000000, -0.0002134800000000, 0.0005905600000000 ] - [ 0.0000697100000000, 0.0001515100000000, -0.0002357800000000 ] - [ -0.0001438900000000, -0.0002696400000000, 0.0003463300000000 ] - [ -0.0004676900000000, -0.0004421700000000, 0.0003137200000000 ] - [ 0.0001018500000000, -0.0000260500000000, 0.0000218000000000 ] - [ 0.0015538500000000, -0.0046999900000000, 0.0018512700000000 ] - [ -0.0004042100000000, -0.0001329100000000, -0.0002566200000000 ] - [ 0.0000291600000000, -0.0000632200000000, -0.0001136000000000 ] - [ -0.0003212700000000, -0.0000867100000000, -0.0006508900000000 ] - [ -0.0000685800000000, -0.0004641500000000, 0.0004963300000000 ] - [ -0.0003974400000000, 0.0002603400000000, -0.0005853300000000 ] - [ 0.0014659600000000, 0.0001690600000000, 0.0007480800000000 ] - [ -0.0001747100000000, -0.0000463000000000, 0.0004237900000000 ] - [ -0.0000769600000000, 0.0003829400000000, 0.0007397700000000 ] - [ -0.0007023600000000, -0.0000769800000000, 0.0000097500000000 ] - [ -0.0008386100000000, 0.0006148100000000, 0.0009676800000000 ] - [ -0.0004740600000000, -0.0001676200000000, -0.0000765200000000 ] - [ -0.0004419700000000, 0.0002951400000000, 0.0007886200000000 ] - [ 0.0003355700000000, 0.0007067200000000, 0.0002252000000000 ] - [ -0.0000723800000000, -0.0002494900000000, 0.0003309200000000 ] - [ -0.0001232900000000, 0.0000654000000000, 0.0004343800000000 ] - [ -0.0004310800000000, -0.0004575000000000, 0.0004660400000000 ] - [ 0.0003809200000000, 0.0001243700000000, 0.0001130000000000 ] - [ -0.0005904900000000, 0.0003310100000000, 0.0001815300000000 ] - [ -0.0004856900000000, -0.0003815000000000, 0.0005009400000000 ] - [ -0.0000090300000000, 0.0002062100000000, -0.0002107000000000 ] - [ 0.0096059900000000, 0.0183142600000000, 0.0205391500000000 ] - [ -0.0000608600000000, -0.0002171700000000, 0.0002558400000000 ] - [ 0.0004833600000000, -0.0001964400000000, -0.0015012000000000 ] - [ 0.0000600100000000, -0.0016434600000000, -0.0003199700000000 ] - [ -0.0001209500000000, -0.0000594700000000, -0.0000467400000000 ] - [ -0.0004030000000000, 0.0004415900000000, -0.0001842500000000 ] - [ 0.0006920900000000, 0.0004422000000000, -0.0000539900000000 ] - [ 0.0003296400000000, -0.0000703000000000, 0.0006547600000000 ] - [ -0.0012058700000000, -0.0008638800000000, -0.0008716800000000 ] - [ 0.0001051600000000, 0.0000718400000000, -0.0004622900000000 ] - [ -0.0001523700000000, -0.0000474300000000, 0.0001578900000000 ] - [ -0.0000745500000000, 0.0000890300000000, -0.0004618500000000 ] - [ -0.0002688200000000, 0.0005043200000000, -0.0000405100000000 ] - [ -0.0001101300000000, -0.0000314900000000, -0.0006756400000000 ] - [ -0.0005746800000000, 0.0001406300000000, -0.0001203900000000 ] - [ 0.0004820700000000, -0.0000919800000000, 0.0000782400000000 ] - [ -0.0000945400000000, -0.0000258500000000, -0.0002818000000000 ] - [ 0.0005124200000000, -0.0002254400000000, -0.0001567700000000 ] - [ -0.0005216900000000, -0.0000735600000000, 0.0002181300000000 ] - [ -0.0006194100000000, -0.0003900700000000, 0.0002152900000000 ] - [ 0.0002976800000000, 0.0007405700000000, 0.0001454100000000 ] - [ -0.0005331900000000, -0.0001433100000000, -0.0001613800000000 ] - [ -0.0229541000000000, -0.0071574200000000, 0.0291939000000000 ] - [ -0.0000224700000000, 0.0000872300000000, -0.0007220500000000 ] - [ 0.0005895900000000, -0.0000044500000000, 0.0004860600000000 ] - [ -0.0002463200000000, -0.0002602100000000, 0.0003149800000000 ] - [ 0.0005031500000000, -0.0009763900000000, -0.0003034400000000 ] - [ 0.0001277700000000, 0.0005908400000000, 0.0007322500000000 ] - [ 0.0006302800000000, 0.0001278900000000, 0.0003798500000000 ] - [ 0.0004692800000000, 0.0000692000000000, -0.0000240100000000 ] - [ 0.0004272100000000, -0.0006245700000000, 0.0006017600000000 ] - [ 0.0005689500000000, -0.0002918500000000, 0.0003319300000000 ] - [ -0.0004459400000000, 0.0005415300000000, -0.0000373900000000 ] - [ 0.0001854600000000, -0.0002833800000000, -0.0001306600000000 ] - [ -0.0003691100000000, -0.0002292100000000, -0.0001172100000000 ] - [ -0.0000039700000000, 0.0003930900000000, -0.0002383700000000 ] - [ -0.0001764200000000, -0.0006943600000000, 0.0006989200000000 ] - [ 0.0006378600000000, 0.0001878700000000, 0.0001480700000000 ] - [ 0.0003050500000000, -0.0004952600000000, 0.0001555300000000 ] - [ -0.0001245600000000, 0.0002751800000000, 0.0007748700000000 ] - [ -0.0001120300000000, -0.0004171800000000, 0.0000388400000000 ] - [ 0.0000044700000000, 0.0000128800000000, -0.0003250500000000 ] - [ -0.0002334800000000, 0.0006954700000000, -0.0006390700000000 ] - [ 0.0000350600000000, 0.0001673200000000, 0.0003866700000000 ] - [ -0.0005807500000000, -0.0001893200000000, -0.0000478400000000 ] - [ 0.0002556700000000, -0.0001029100000000, 0.0004830300000000 ] - [ -0.0004578400000000, 0.0002085000000000, -0.0000611400000000 ] - [ 0.0002098700000000, 0.0003929000000000, 0.0004158200000000 ] - [ 0.0105067200000000, -0.0036089100000000, 0.0059987700000000 ] - [ -0.0000806600000000, -0.0001424800000000, -0.0003006800000000 ] - [ 0.0001193200000000, 0.0001962000000000, 0.0005224100000000 ] - [ -0.0003292100000000, 0.0003858400000000, 0.0002344500000000 ] - [ 0.0006120400000000, -0.0000396900000000, 0.0000695900000000 ] - [ 0.0010148000000000, 0.0002283200000000, -0.0000322400000000 ] - [ 0.0000334100000000, -0.0003399700000000, -0.0002998200000000 ] - [ 0.0000686900000000, 0.0002288100000000, 0.0000674400000000 ] - [ 0.0001956800000000, 0.0003641800000000, 0.0000549700000000 ] - [ 0.0004828700000000, -0.0004817000000000, 0.0000891300000000 ] - [ 0.0005347100000000, 0.0002079400000000, -0.0002075400000000 ] - [ 0.0003285300000000, 0.0004733500000000, -0.0003045600000000 ] - [ -0.0001201400000000, -0.0001680900000000, 0.0002159900000000 ] - [ 0.0000723200000000, 0.0002855100000000, -0.0001040400000000 ] - [ -0.0000249800000000, -0.0000546900000000, -0.0000600700000000 ] - [ -0.0010345400000000, -0.0008738600000000, 0.0007803000000000 ] - [ 0.0002927200000000, 0.0000738300000000, -0.0003187800000000 ] - [ 0.0006660900000000, -0.0001320900000000, -0.0000789900000000 ] - [ -0.0002195200000000, 0.0006371400000000, 0.0003096600000000 ] - [ 0.0004443300000000, -0.0001927600000000, -0.0001003000000000 ] - [ 0.0001083400000000, 0.0004557200000000, 0.0001301500000000 ] - [ 0.0005197700000000, 0.0000410000000000, -0.0005154500000000 ] - [ -0.0001093900000000, -0.0003692600000000, 0.0004325100000000 ] - [ 0.0003811600000000, 0.0007857800000000, -0.0004148100000000 ]- atom: 26 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000475400000000, -0.0000381800000000, 0.0002100000000000 ] - [ -0.0001815600000000, 0.0000635900000000, 0.0001167300000000 ] - [ 0.0000158500000000, 0.0001841300000000, 0.0001873000000000 ] - [ 0.0001594000000000, 0.0001719900000000, 0.0000010200000000 ] - [ -0.0000979700000000, 0.0001749900000000, -0.0000009700000000 ] - [ -0.0000178700000000, -0.0000663900000000, 0.0000337400000000 ] - [ 0.0000994300000000, 0.0001174400000000, -0.0000824700000000 ] - [ 0.0015812700000000, 0.0000769500000000, -0.0013424800000000 ] - [ -0.0001891200000000, -0.0000440600000000, -0.0000204700000000 ] - [ 0.0000283000000000, -0.0000266300000000, -0.0001411400000000 ] - [ -0.0002229600000000, -0.0000286100000000, -0.0001024400000000 ] - [ -0.0004354800000000, -0.0010274500000000, -0.0010060500000000 ] - [ -0.0000969600000000, -0.0001443800000000, 0.0001185000000000 ] - [ -0.0001671200000000, 0.0000484100000000, 0.0001561500000000 ] - [ 0.0000937200000000, 0.0000766200000000, 0.0000462000000000 ] - [ 0.0000123200000000, 0.0000469800000000, 0.0000311000000000 ] - [ -0.0000978100000000, 0.0000791600000000, 0.0000525700000000 ] - [ 0.0001112500000000, -0.0000161800000000, 0.0001284200000000 ] - [ 0.0000623300000000, -0.0001784200000000, 0.0000568400000000 ] - [ -0.0000551800000000, 0.0001001000000000, 0.0000358100000000 ] - [ -0.0001397200000000, -0.0001334600000000, -0.0001175200000000 ] - [ -0.0000901100000000, 0.0005129800000000, 0.0002080900000000 ] - [ 0.0001920300000000, -0.0002225800000000, -0.0001305200000000 ] - [ -0.0000519400000000, 0.0002189600000000, -0.0001080600000000 ] - [ 0.0000646600000000, 0.0003908100000000, -0.0002682400000000 ] - [ -0.0015437600000000, 0.0018379700000000, 0.0635113400000000 ] - [ -0.0006523300000000, -0.0001463200000000, 0.0002472500000000 ] - [ 0.0002293200000000, -0.0004575300000000, 0.0005437200000000 ] - [ -0.0002453400000000, 0.0002750200000000, 0.0006066800000000 ] - [ -0.0001209500000000, 0.0002297300000000, 0.0004208300000000 ] - [ 0.0004891000000000, 0.0002437100000000, 0.0007167600000000 ] - [ -0.0012541900000000, 0.0042879700000000, -0.0020708500000000 ] - [ -0.0003300100000000, -0.0000839100000000, -0.0003283800000000 ] - [ -0.0003193700000000, -0.0002333600000000, 0.0004055700000000 ] - [ 0.0003277500000000, -0.0002903500000000, 0.0002823400000000 ] - [ -0.0005227300000000, -0.0002702900000000, -0.0007275200000000 ] - [ -0.0001900900000000, -0.0000459300000000, -0.0001482200000000 ] - [ -0.0002304700000000, -0.0005179600000000, -0.0016124900000000 ] - [ 0.0003998900000000, -0.0005549600000000, 0.0003152900000000 ] - [ -0.0001460200000000, 0.0001997000000000, -0.0000086400000000 ] - [ -0.0005397600000000, -0.0007594700000000, -0.0003642400000000 ] - [ 0.0008525400000000, -0.0002546300000000, -0.0006160800000000 ] - [ 0.0000318200000000, -0.0002758200000000, -0.0003639700000000 ] - [ -0.0003944600000000, 0.0000638500000000, 0.0004555400000000 ] - [ 0.0004984900000000, 0.0005323500000000, 0.0001326300000000 ] - [ -0.0003126500000000, 0.0002544200000000, 0.0000367800000000 ] - [ 0.0001281100000000, 0.0003180000000000, 0.0005143900000000 ] - [ 0.0002160100000000, -0.0002867600000000, 0.0001233200000000 ] - [ 0.0005747400000000, -0.0001156000000000, 0.0002695100000000 ] - [ -0.0006510700000000, 0.0005076000000000, 0.0001802000000000 ] - [ -0.0003515100000000, -0.0008622000000000, -0.0001357800000000 ] - [ -0.0002121800000000, 0.0005347300000000, -0.0003794500000000 ] - [ -0.0095190600000000, -0.0188680100000000, -0.0218110900000000 ] - [ 0.0003464900000000, 0.0005162600000000, -0.0005547600000000 ] - [ -0.0001127100000000, 0.0001867800000000, 0.0018843500000000 ] - [ 0.0007745200000000, 0.0020190200000000, -0.0009480500000000 ] - [ 0.0013663200000000, -0.0007741200000000, 0.0004053700000000 ] - [ 0.0000199800000000, 0.0005035800000000, 0.0001807000000000 ] - [ 0.0005532500000000, 0.0003945500000000, -0.0003031400000000 ] - [ 0.0005068500000000, -0.0002971000000000, 0.0005860900000000 ] - [ 0.0008331700000000, -0.0000872000000000, 0.0008678200000000 ] - [ 0.0001086500000000, 0.0005214100000000, -0.0002787400000000 ] - [ -0.0005800400000000, 0.0002672300000000, 0.0004444400000000 ] - [ -0.0007574300000000, -0.0004517600000000, -0.0007842500000000 ] - [ -0.0001014600000000, -0.0005055700000000, -0.0009106700000000 ] - [ -0.0002770000000000, 0.0000245200000000, 0.0003195500000000 ] - [ -0.0003668200000000, -0.0001457700000000, 0.0005056300000000 ] - [ 0.0002452700000000, -0.0001068400000000, 0.0005022600000000 ] - [ 0.0000853500000000, -0.0009238600000000, -0.0001110700000000 ] - [ 0.0002181600000000, -0.0003589400000000, -0.0000569000000000 ] - [ 0.0001424800000000, -0.0002954700000000, -0.0002165000000000 ] - [ -0.0001130500000000, -0.0001960300000000, 0.0000033000000000 ] - [ 0.0001536500000000, -0.0003073800000000, 0.0003033500000000 ] - [ -0.0004218000000000, 0.0001490400000000, -0.0002165200000000 ] - [ 0.0222380000000000, 0.0065266600000000, -0.0295694300000000 ] - [ 0.0004663000000000, -0.0005326400000000, 0.0002880100000000 ] - [ 0.0006580700000000, 0.0003707600000000, 0.0003506500000000 ] - [ -0.0001974100000000, -0.0001805100000000, 0.0001329200000000 ] - [ -0.0007861500000000, 0.0006753000000000, 0.0000289700000000 ] - [ 0.0002323400000000, 0.0002448200000000, 0.0005184000000000 ] - [ -0.0006396100000000, -0.0005190900000000, -0.0000111900000000 ] - [ -0.0000870100000000, -0.0000630100000000, -0.0003382800000000 ] - [ -0.0000752000000000, -0.0006207600000000, 0.0002298200000000 ] - [ 0.0000073100000000, -0.0004464200000000, -0.0001207300000000 ] - [ -0.0003886600000000, 0.0007007100000000, -0.0003255100000000 ] - [ 0.0001949600000000, -0.0000781200000000, 0.0001301400000000 ] - [ -0.0000058000000000, 0.0006115100000000, 0.0001157400000000 ] - [ 0.0000112500000000, 0.0005610500000000, -0.0001483700000000 ] - [ -0.0001802600000000, -0.0001334800000000, 0.0005531100000000 ] - [ 0.0003100000000000, 0.0001935400000000, -0.0001531300000000 ] - [ 0.0000749200000000, -0.0004565500000000, -0.0001604800000000 ] - [ -0.0008221500000000, 0.0001053700000000, -0.0007753600000000 ] - [ -0.0008471600000000, 0.0000277600000000, -0.0000502600000000 ] - [ 0.0005969600000000, -0.0002410700000000, -0.0004048200000000 ] - [ -0.0001219700000000, 0.0001347800000000, -0.0006065900000000 ] - [ -0.0004920400000000, 0.0002833400000000, 0.0000444000000000 ] - [ 0.0001453400000000, 0.0006408800000000, -0.0003864700000000 ] - [ 0.0001246500000000, 0.0001021000000000, 0.0004643900000000 ] - [ -0.0002768800000000, 0.0003738400000000, -0.0001448500000000 ] - [ 0.0000842200000000, -0.0001035600000000, -0.0001257400000000 ] - [ -0.0101313200000000, 0.0027599700000000, -0.0072993700000000 ] - [ -0.0001305400000000, -0.0004446400000000, -0.0004414800000000 ] - [ 0.0003342000000000, -0.0006355200000000, -0.0000909800000000 ] - [ -0.0002639200000000, 0.0003452400000000, -0.0000097800000000 ] - [ 0.0003412300000000, -0.0003453900000000, -0.0000613700000000 ] - [ -0.0008137300000000, 0.0005041300000000, 0.0006060600000000 ] - [ 0.0001829700000000, -0.0004037800000000, -0.0002879600000000 ] - [ -0.0003660400000000, 0.0000682300000000, 0.0002295600000000 ] - [ 0.0001875400000000, 0.0000042700000000, -0.0000403300000000 ] - [ 0.0003488300000000, -0.0007703200000000, -0.0004465300000000 ] - [ 0.0000563000000000, 0.0005295300000000, -0.0000142700000000 ] - [ 0.0004060900000000, -0.0002609700000000, -0.0002795800000000 ] - [ 0.0001269500000000, -0.0007878800000000, 0.0001673300000000 ] - [ 0.0003128600000000, 0.0006690900000000, 0.0001163500000000 ] - [ 0.0000204100000000, 0.0004563000000000, -0.0008972100000000 ] - [ -0.0002137200000000, 0.0012155300000000, -0.0015814500000000 ] - [ 0.0001493000000000, 0.0003742600000000, -0.0001228400000000 ] - [ 0.0002824600000000, 0.0001333700000000, -0.0003046300000000 ] - [ -0.0001396100000000, 0.0006103400000000, 0.0005280900000000 ] - [ 0.0002935200000000, 0.0007914800000000, 0.0003254400000000 ] - [ -0.0001173500000000, 0.0004946800000000, 0.0002551500000000 ] - [ -0.0005246900000000, 0.0003400200000000, 0.0001389800000000 ] - [ 0.0001022200000000, -0.0000120000000000, 0.0005201400000000 ] - [ -0.0000328600000000, 0.0004557700000000, -0.0004245300000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000837700000000, -0.0000783800000000, 0.0001263800000000 ] - [ 0.0002362100000000, -0.0000536100000000, -0.0001527100000000 ] - [ 0.0001646800000000, -0.0002386800000000, 0.0008945600000000 ] - [ 0.0001256700000000, 0.0001500200000000, -0.0000568100000000 ] - [ -0.0001947100000000, 0.0001404900000000, 0.0000118600000000 ] - [ -0.0001190800000000, -0.0000191900000000, -0.0000986600000000 ] - [ 0.0001441000000000, 0.0000336900000000, -0.0001690700000000 ] - [ 0.0001651900000000, -0.0000450900000000, -0.0001247700000000 ] - [ 0.0000253900000000, -0.0000284200000000, -0.0000237500000000 ] - [ -0.0000257500000000, -0.0000046400000000, -0.0000910400000000 ] - [ -0.0001782100000000, 0.0000140500000000, -0.0001694000000000 ] - [ 0.0000940300000000, -0.0000672900000000, -0.0001647300000000 ] - [ 0.0007545700000000, -0.0006966000000000, -0.0002735500000000 ] - [ -0.0000306300000000, 0.0003627500000000, 0.0000469800000000 ] - [ 0.0000802500000000, 0.0001573900000000, 0.0000345200000000 ] - [ -0.0000606800000000, -0.0000871000000000, -0.0000643600000000 ] - [ 0.0000198300000000, 0.0000620800000000, 0.0002037200000000 ] - [ 0.0001603200000000, 0.0000072300000000, 0.0001862500000000 ] - [ 0.0000534400000000, 0.0006998100000000, 0.0009868400000000 ] - [ -0.0000624500000000, 0.0000191100000000, 0.0000088300000000 ] - [ -0.0001886700000000, -0.0002090600000000, -0.0000498000000000 ] - [ -0.0000632100000000, -0.0000632300000000, -0.0000585000000000 ] - [ 0.0000037400000000, -0.0001937000000000, 0.0000430200000000 ] - [ 0.0000151100000000, 0.0001428200000000, -0.0002292100000000 ] - [ 0.0001332000000000, -0.0000620800000000, 0.0004052700000000 ] - [ 0.0001399200000000, -0.0005060700000000, -0.0003705300000000 ] - [ 0.0034365400000000, 0.0057713300000000, 0.0072466100000000 ] - [ -0.0001237700000000, 0.0001179100000000, -0.0001217500000000 ] - [ -0.0644849800000000, 0.0022570300000000, -0.0029408300000000 ] - [ -0.0003520500000000, -0.0001639600000000, 0.0001742000000000 ] - [ 0.0002724700000000, 0.0000897900000000, 0.0000158400000000 ] - [ 0.0001604900000000, -0.0003968900000000, -0.0000633800000000 ] - [ 0.0001431700000000, -0.0004862000000000, -0.0003382000000000 ] - [ -0.0006760800000000, -0.0003557500000000, -0.0002372400000000 ] - [ -0.0000158900000000, 0.0000617700000000, -0.0005553200000000 ] - [ -0.0002080800000000, -0.0005474900000000, 0.0000661200000000 ] - [ 0.0000874500000000, 0.0002829000000000, -0.0006065700000000 ] - [ 0.0005940100000000, -0.0005032700000000, -0.0002907800000000 ] - [ -0.0003262600000000, -0.0000289600000000, 0.0004714300000000 ] - [ 0.0002758700000000, 0.0000969600000000, 0.0004300400000000 ] - [ -0.0004120500000000, -0.0002610400000000, -0.0002241800000000 ] - [ -0.0001200300000000, 0.0000085200000000, 0.0005836200000000 ] - [ -0.0003919300000000, -0.0006772300000000, 0.0001555700000000 ] - [ -0.0004960300000000, -0.0000542000000000, 0.0001053500000000 ] - [ 0.0001073100000000, 0.0006405800000000, -0.0000676100000000 ] - [ -0.0002305700000000, -0.0003543500000000, 0.0005401200000000 ] - [ -0.0003361800000000, 0.0003626000000000, -0.0004611200000000 ] - [ -0.0002808700000000, -0.0004999300000000, 0.0004934100000000 ] - [ 0.0004799200000000, -0.0002574700000000, -0.0000483000000000 ] - [ -0.0006460900000000, 0.0006379800000000, 0.0001037700000000 ] - [ -0.0003889500000000, -0.0005435900000000, 0.0001562600000000 ] - [ 0.0274883600000000, -0.0165061800000000, -0.0071375800000000 ] - [ 0.0000983400000000, -0.0001036400000000, -0.0004842400000000 ] - [ 0.0002966800000000, 0.0003298300000000, -0.0003571300000000 ] - [ 0.0004818900000000, 0.0002876900000000, 0.0000436500000000 ] - [ 0.0003505700000000, 0.0003099300000000, -0.0003655300000000 ] - [ 0.0006221100000000, -0.0004944800000000, 0.0000109700000000 ] - [ -0.0003066000000000, 0.0005681800000000, -0.0001585100000000 ] - [ 0.0008692900000000, 0.0004183500000000, 0.0000205200000000 ] - [ 0.0004424500000000, -0.0003743300000000, 0.0008943400000000 ] - [ -0.0003079100000000, -0.0003908600000000, 0.0000990900000000 ] - [ -0.0000551300000000, 0.0000080800000000, -0.0003390800000000 ] - [ -0.0000659500000000, 0.0001543500000000, 0.0003503700000000 ] - [ -0.0004539300000000, -0.0005824400000000, -0.0006379100000000 ] - [ -0.0002500700000000, 0.0002959900000000, -0.0003829500000000 ] - [ 0.0009374000000000, 0.0011067400000000, -0.0013001000000000 ] - [ -0.0007467300000000, 0.0002380800000000, -0.0001578600000000 ] - [ 0.0003027200000000, -0.0004921600000000, 0.0004267000000000 ] - [ 0.0005240000000000, -0.0008754000000000, 0.0000587200000000 ] - [ 0.0003974800000000, -0.0002334100000000, 0.0002557600000000 ] - [ -0.0002739000000000, -0.0002186700000000, -0.0000378700000000 ] - [ -0.0004807300000000, -0.0001878900000000, -0.0003608600000000 ] - [ -0.0005481200000000, 0.0007792500000000, 0.0002590000000000 ] - [ -0.0004338900000000, 0.0000545900000000, 0.0000564100000000 ] - [ -0.0000456200000000, -0.0001593100000000, -0.0004595300000000 ] - [ -0.0000243500000000, 0.0001441500000000, -0.0004734400000000 ] - [ 0.0016528500000000, 0.0007044100000000, 0.0001730100000000 ] - [ -0.0001299900000000, -0.0001305600000000, 0.0003265400000000 ] - [ 0.0000097500000000, -0.0004448700000000, -0.0001878900000000 ] - [ 0.0007471300000000, 0.0005300600000000, 0.0005370700000000 ] - [ 0.0003565800000000, 0.0001804600000000, 0.0006053300000000 ] - [ 0.0002940900000000, -0.0003088600000000, -0.0009319700000000 ] - [ 0.0066348500000000, -0.0071101900000000, 0.0099526900000000 ] - [ 0.0004646200000000, -0.0002670600000000, 0.0005225400000000 ] - [ -0.0003017900000000, 0.0001779600000000, 0.0001584600000000 ] - [ -0.0000272900000000, -0.0004060500000000, -0.0001552700000000 ] - [ -0.0007712900000000, -0.0000696100000000, 0.0000376700000000 ] - [ 0.0003450400000000, 0.0001580500000000, -0.0003487200000000 ] - [ -0.0001762500000000, -0.0014316400000000, 0.0016646700000000 ] - [ 0.0002774800000000, -0.0000660200000000, 0.0001152600000000 ] - [ 0.0005411800000000, -0.0000319200000000, -0.0003801000000000 ] - [ -0.0004429900000000, 0.0005539300000000, -0.0001247100000000 ] - [ -0.0003920100000000, -0.0004998300000000, 0.0001459700000000 ] - [ 0.0000715700000000, 0.0000621600000000, -0.0005945000000000 ] - [ -0.0000725200000000, 0.0006277100000000, -0.0009225800000000 ] - [ -0.0000132900000000, 0.0002415300000000, 0.0005532300000000 ] - [ 0.0000775700000000, 0.0002423700000000, -0.0003748400000000 ] - [ -0.0004999200000000, -0.0001068500000000, 0.0005051000000000 ] - [ -0.0014425400000000, 0.0003261300000000, -0.0004084900000000 ] - [ -0.0000632400000000, 0.0003328300000000, -0.0000487900000000 ] - [ -0.0000734200000000, -0.0002986800000000, -0.0008329900000000 ] - [ -0.0000896300000000, -0.0003517600000000, -0.0002274000000000 ] - [ -0.0015957400000000, -0.0011716100000000, 0.0011445400000000 ] - [ -0.0001477000000000, 0.0005552000000000, 0.0000352700000000 ] - [ 0.0007246500000000, -0.0003405500000000, -0.0000245200000000 ] - [ 0.0003175700000000, 0.0006079800000000, 0.0003108200000000 ] - [ 0.0002091900000000, -0.0004339200000000, -0.0002549400000000 ] - [ 0.0000145500000000, 0.0012614600000000, 0.0019177800000000 ] - [ 0.0004581500000000, -0.0001036200000000, 0.0000448100000000 ] - [ 0.0003363100000000, -0.0004951000000000, -0.0000358600000000 ] - [ 0.0001034000000000, 0.0004414100000000, -0.0001229900000000 ] - [ 0.0001171900000000, 0.0002768600000000, -0.0014190800000000 ] - [ 0.0004236300000000, -0.0003705600000000, 0.0004922800000000 ] - [ 0.0002839800000000, 0.0004400600000000, 0.0001922900000000 ] - [ -0.0000753300000000, 0.0004444300000000, -0.0005916700000000 ] - [ -0.0006963000000000, 0.0005922100000000, -0.0005946900000000 ] - [ 0.0007141200000000, -0.0000792400000000, 0.0000054500000000 ] - [ 0.0006328600000000, 0.0000537800000000, 0.0000078000000000 ] - [ 0.0005099700000000, 0.0005837400000000, 0.0004973900000000 ] - [ 0.0003011900000000, 0.0003510400000000, -0.0003022600000000 ] - [ -0.0004427100000000, 0.0005483900000000, 0.0005528700000000 ] - [ 0.0252181700000000, 0.0154802800000000, -0.0056546900000000 ] - [ -0.0007806800000000, -0.0003590300000000, -0.0007453600000000 ] - [ 0.0000351700000000, 0.0003932700000000, -0.0004759000000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000877800000000, -0.0002315200000000, 0.0001856200000000 ] - [ 0.0000805900000000, 0.0000545200000000, -0.0001613900000000 ] - [ -0.0001622500000000, 0.0005499400000000, -0.0005698000000000 ] - [ 0.0001926700000000, 0.0001600000000000, 0.0000593400000000 ] - [ -0.0001182500000000, 0.0001705200000000, -0.0000146000000000 ] - [ 0.0001221400000000, 0.0000149800000000, 0.0001067000000000 ] - [ 0.0000103200000000, 0.0001202400000000, 0.0000181300000000 ] - [ -0.0000132500000000, -0.0001089400000000, -0.0000217500000000 ] - [ -0.0001743900000000, 0.0001836200000000, -0.0001282200000000 ] - [ 0.0000340100000000, 0.0000035900000000, 0.0000909100000000 ] - [ -0.0001394400000000, -0.0000139700000000, -0.0001456800000000 ] - [ -0.0000930100000000, -0.0002475500000000, -0.0001469800000000 ] - [ -0.0009436400000000, 0.0005680800000000, 0.0004392500000000 ] - [ -0.0002752700000000, -0.0003516700000000, 0.0002621900000000 ] - [ 0.0000745900000000, -0.0000040700000000, 0.0001095800000000 ] - [ 0.0000644800000000, 0.0000876300000000, 0.0000626200000000 ] - [ -0.0001672600000000, 0.0000973200000000, -0.0000481100000000 ] - [ 0.0001501200000000, -0.0000086000000000, 0.0001301700000000 ] - [ 0.0000998800000000, -0.0008614700000000, -0.0008409500000000 ] - [ 0.0000620000000000, -0.0000140000000000, -0.0000139700000000 ] - [ -0.0001242000000000, -0.0001052900000000, 0.0000512000000000 ] - [ -0.0000885300000000, -0.0000866000000000, -0.0000885900000000 ] - [ 0.0003155300000000, -0.0001210700000000, -0.0000434200000000 ] - [ -0.0000127200000000, 0.0001753700000000, -0.0000813300000000 ] - [ -0.0004311600000000, 0.0003706300000000, -0.0007173400000000 ] - [ -0.0005192100000000, -0.0007436700000000, -0.0004786300000000 ] - [ -0.0047257900000000, -0.0061471600000000, -0.0064325800000000 ] - [ 0.0004182800000000, -0.0004162900000000, 0.0004276600000000 ] - [ 0.0638811500000000, -0.0010996900000000, 0.0039147300000000 ] - [ -0.0002310500000000, -0.0000380100000000, 0.0005661300000000 ] - [ 0.0003148700000000, 0.0001215700000000, 0.0007248300000000 ] - [ 0.0001386700000000, 0.0001073600000000, -0.0002413500000000 ] - [ -0.0008856000000000, 0.0003051300000000, -0.0002169100000000 ] - [ 0.0003918000000000, 0.0000728100000000, 0.0005269300000000 ] - [ 0.0000291900000000, -0.0004465100000000, 0.0001825700000000 ] - [ -0.0003810900000000, -0.0001710000000000, -0.0003001200000000 ] - [ -0.0006791000000000, -0.0000549400000000, -0.0001215400000000 ] - [ 0.0006535200000000, 0.0001688600000000, -0.0005468000000000 ] - [ 0.0005494500000000, -0.0005758900000000, 0.0002575600000000 ] - [ -0.0004845900000000, 0.0004942700000000, 0.0002941600000000 ] - [ -0.0008312300000000, -0.0005713400000000, -0.0001232100000000 ] - [ 0.0001215600000000, 0.0003847300000000, -0.0002404000000000 ] - [ -0.0000485700000000, 0.0002417300000000, -0.0006017600000000 ] - [ -0.0003290100000000, 0.0004118600000000, 0.0011372000000000 ] - [ 0.0007359800000000, 0.0006016800000000, 0.0004320000000000 ] - [ -0.0001755900000000, 0.0003768800000000, -0.0001859900000000 ] - [ 0.0003464100000000, 0.0000020900000000, 0.0014090000000000 ] - [ 0.0000990100000000, -0.0002404200000000, 0.0000809500000000 ] - [ 0.0004727600000000, 0.0002754100000000, 0.0004476100000000 ] - [ -0.0005913600000000, 0.0001975000000000, 0.0002535800000000 ] - [ -0.0004504300000000, -0.0007086200000000, 0.0001972600000000 ] - [ -0.0270344200000000, 0.0166229400000000, 0.0063386200000000 ] - [ 0.0002899200000000, 0.0001031600000000, -0.0004618500000000 ] - [ -0.0000116600000000, -0.0000495500000000, 0.0000748000000000 ] - [ -0.0000836100000000, -0.0003171700000000, 0.0003245000000000 ] - [ 0.0004793700000000, 0.0000351300000000, -0.0008759000000000 ] - [ 0.0006202300000000, -0.0003278500000000, 0.0003478300000000 ] - [ -0.0000724900000000, 0.0003748600000000, 0.0001672500000000 ] - [ 0.0003717800000000, 0.0004284100000000, -0.0003826300000000 ] - [ 0.0003973000000000, 0.0000047600000000, 0.0003494000000000 ] - [ -0.0000721100000000, -0.0005602200000000, -0.0000942900000000 ] - [ 0.0002700900000000, 0.0005851200000000, -0.0004097700000000 ] - [ -0.0006901400000000, 0.0000751400000000, 0.0002377700000000 ] - [ -0.0003683100000000, 0.0002259800000000, -0.0006153100000000 ] - [ -0.0001418900000000, -0.0003081200000000, -0.0005734400000000 ] - [ -0.0013324000000000, -0.0011553200000000, 0.0009619500000000 ] - [ -0.0001811600000000, -0.0002453000000000, 0.0005588000000000 ] - [ 0.0004498500000000, 0.0002844800000000, 0.0001473400000000 ] - [ -0.0005228300000000, -0.0000656800000000, -0.0004514100000000 ] - [ 0.0003288700000000, -0.0003360900000000, -0.0004607400000000 ] - [ -0.0000895400000000, -0.0001561300000000, 0.0000345800000000 ] - [ -0.0002526200000000, -0.0003859300000000, 0.0005856200000000 ] - [ 0.0010172400000000, -0.0003596300000000, 0.0001879600000000 ] - [ -0.0005218200000000, -0.0000401900000000, -0.0004407600000000 ] - [ 0.0000460600000000, -0.0002322200000000, -0.0004829300000000 ] - [ 0.0004789400000000, -0.0006116100000000, 0.0000606700000000 ] - [ -0.0004328300000000, -0.0003664500000000, 0.0006912900000000 ] - [ -0.0003106400000000, -0.0002890700000000, 0.0001180700000000 ] - [ -0.0002855900000000, 0.0001740900000000, -0.0000786100000000 ] - [ -0.0003841800000000, 0.0003061700000000, 0.0007129400000000 ] - [ -0.0003618100000000, -0.0005869500000000, -0.0002435400000000 ] - [ 0.0000952900000000, 0.0003518100000000, 0.0005875700000000 ] - [ -0.0062529000000000, 0.0058925700000000, -0.0091661300000000 ] - [ 0.0000916000000000, -0.0004594900000000, -0.0003410000000000 ] - [ -0.0005326600000000, 0.0010538200000000, -0.0005104400000000 ] - [ 0.0004048600000000, 0.0000447700000000, 0.0001501900000000 ] - [ 0.0003986800000000, 0.0004551600000000, -0.0000487300000000 ] - [ -0.0003306000000000, 0.0007890300000000, -0.0000318900000000 ] - [ -0.0001933000000000, 0.0006046900000000, -0.0004427400000000 ] - [ 0.0006701600000000, 0.0004444500000000, -0.0001236400000000 ] - [ -0.0001913600000000, -0.0009373100000000, 0.0003835700000000 ] - [ -0.0005019900000000, -0.0001744700000000, 0.0001164400000000 ] - [ -0.0005792100000000, 0.0001037600000000, -0.0001685200000000 ] - [ 0.0005516000000000, -0.0003031100000000, -0.0001294500000000 ] - [ -0.0002843900000000, 0.0002088400000000, -0.0003195800000000 ] - [ -0.0004294000000000, 0.0001915000000000, -0.0001426900000000 ] - [ -0.0005244000000000, 0.0002395700000000, -0.0000120100000000 ] - [ 0.0009354100000000, 0.0001132800000000, 0.0004305900000000 ] - [ 0.0007100600000000, 0.0002468100000000, 0.0002078400000000 ] - [ 0.0003409400000000, -0.0000708200000000, 0.0003285600000000 ] - [ 0.0004508800000000, -0.0005440900000000, -0.0004030900000000 ] - [ -0.0001243100000000, -0.0002402600000000, -0.0005078800000000 ] - [ 0.0020409200000000, 0.0007238300000000, -0.0007411900000000 ] - [ -0.0004363100000000, 0.0001655800000000, 0.0001638600000000 ] - [ 0.0002242900000000, -0.0000263300000000, 0.0000329700000000 ] - [ -0.0001105800000000, 0.0001362300000000, 0.0002653800000000 ] - [ -0.0000263800000000, -0.0003108800000000, -0.0003276300000000 ] - [ -0.0002844200000000, -0.0009699200000000, -0.0016180900000000 ] - [ -0.0000804700000000, 0.0004731300000000, -0.0000391000000000 ] - [ 0.0004953900000000, -0.0007602700000000, -0.0003263200000000 ] - [ 0.0004899600000000, 0.0002904700000000, -0.0000988300000000 ] - [ 0.0006148600000000, -0.0001207900000000, 0.0008463200000000 ] - [ -0.0004206400000000, -0.0005986300000000, -0.0001097000000000 ] - [ 0.0001110800000000, 0.0005246600000000, -0.0001768300000000 ] - [ 0.0000734500000000, -0.0000607200000000, -0.0003655400000000 ] - [ -0.0005539000000000, -0.0002481000000000, -0.0002404300000000 ] - [ -0.0002967300000000, 0.0005141700000000, -0.0004466000000000 ] - [ 0.0003296200000000, -0.0000568200000000, -0.0003891000000000 ] - [ -0.0008533600000000, 0.0006761700000000, 0.0003346400000000 ] - [ 0.0004335300000000, 0.0002474600000000, 0.0005360800000000 ] - [ 0.0004469600000000, 0.0004008400000000, -0.0001754700000000 ] - [ -0.0258332700000000, -0.0156602800000000, 0.0055059900000000 ] - [ 0.0008054000000000, 0.0000036800000000, 0.0016774200000000 ] - [ 0.0003307900000000, 0.0008692900000000, -0.0003494300000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000065700000000, -0.0001003900000000, 0.0002022200000000 ] - [ 0.0001204900000000, -0.0000130400000000, -0.0001747400000000 ] - [ -0.0003388100000000, 0.0001100500000000, -0.0003070000000000 ] - [ 0.0001992100000000, 0.0002115800000000, -0.0000118000000000 ] - [ -0.0000124800000000, 0.0001232600000000, 0.0000731500000000 ] - [ 0.0002826000000000, -0.0000096800000000, 0.0000812200000000 ] - [ 0.0000482800000000, 0.0001576300000000, -0.0000471100000000 ] - [ 0.0000715700000000, -0.0000604800000000, -0.0000051500000000 ] - [ -0.0001123500000000, 0.0001790800000000, -0.0000867700000000 ] - [ -0.0000058200000000, -0.0000734800000000, -0.0000988200000000 ] - [ -0.0001980200000000, 0.0000244700000000, -0.0001678400000000 ] - [ 0.0000145800000000, -0.0001454200000000, -0.0002143200000000 ] - [ -0.0009792900000000, 0.0002052400000000, 0.0004125400000000 ] - [ 0.0002094600000000, 0.0003006100000000, 0.0000835600000000 ] - [ 0.0000619200000000, -0.0001221800000000, 0.0000409200000000 ] - [ -0.0000115900000000, 0.0000995400000000, 0.0001259400000000 ] - [ -0.0000565100000000, -0.0000652200000000, -0.0001605800000000 ] - [ 0.0000107100000000, -0.0000660700000000, 0.0002449900000000 ] - [ 0.0003347600000000, 0.0002998700000000, 0.0015516400000000 ] - [ 0.0000592400000000, 0.0000599800000000, -0.0000198400000000 ] - [ -0.0000711100000000, -0.0002814200000000, -0.0000532300000000 ] - [ -0.0000838100000000, -0.0000251400000000, -0.0000403400000000 ] - [ 0.0002141600000000, -0.0002523900000000, 0.0000059100000000 ] - [ 0.0000375100000000, 0.0001535600000000, -0.0001108700000000 ] - [ -0.0002052600000000, 0.0004810200000000, -0.0003132500000000 ] - [ -0.0004406800000000, -0.0005177100000000, -0.0006924100000000 ] - [ 0.0057635900000000, 0.0234020600000000, 0.0232990400000000 ] - [ 0.0008801800000000, -0.0002408600000000, 0.0003502900000000 ] - [ 0.0015270400000000, -0.0728398700000000, -0.0047618600000000 ] - [ -0.0000995300000000, -0.0001573000000000, 0.0005291900000000 ] - [ 0.0005388100000000, 0.0003068000000000, 0.0005522700000000 ] - [ 0.0001107600000000, 0.0002266300000000, 0.0002586600000000 ] - [ -0.0000490100000000, 0.0007311800000000, -0.0000959400000000 ] - [ -0.0002899900000000, 0.0001572100000000, 0.0003436300000000 ] - [ 0.0002277100000000, 0.0000035800000000, -0.0002127200000000 ] - [ -0.0004797500000000, -0.0002440500000000, -0.0003850300000000 ] - [ 0.0000752400000000, -0.0001800300000000, -0.0005125800000000 ] - [ 0.0004645000000000, -0.0000034300000000, -0.0005403000000000 ] - [ 0.0002320900000000, -0.0001641000000000, 0.0003937600000000 ] - [ -0.0000415700000000, 0.0000742200000000, 0.0003611700000000 ] - [ -0.0004460700000000, -0.0003472600000000, -0.0001102900000000 ] - [ -0.0002405200000000, 0.0001689400000000, -0.0000246700000000 ] - [ -0.0003394400000000, 0.0000292800000000, -0.0004196300000000 ] - [ -0.0003258000000000, 0.0003257600000000, 0.0015800200000000 ] - [ 0.0005625800000000, 0.0005468100000000, 0.0002603300000000 ] - [ 0.0001158800000000, -0.0002281800000000, 0.0003775300000000 ] - [ 0.0005231000000000, -0.0006053600000000, 0.0013623800000000 ] - [ 0.0001991100000000, -0.0000754600000000, 0.0002217900000000 ] - [ 0.0006739000000000, 0.0001138700000000, 0.0001493500000000 ] - [ -0.0005557700000000, 0.0004658800000000, 0.0003257400000000 ] - [ -0.0005617800000000, -0.0007016300000000, 0.0003448800000000 ] - [ -0.0156440300000000, 0.0145768300000000, 0.0034654300000000 ] - [ 0.0002964400000000, -0.0002763600000000, -0.0004264100000000 ] - [ 0.0000487900000000, 0.0001169800000000, -0.0002730000000000 ] - [ -0.0002658100000000, 0.0003807300000000, 0.0004166700000000 ] - [ 0.0005302700000000, -0.0000556900000000, -0.0004384300000000 ] - [ 0.0004658000000000, 0.0003583900000000, 0.0000570300000000 ] - [ -0.0001021400000000, 0.0002976700000000, 0.0001677300000000 ] - [ 0.0009510000000000, 0.0005755900000000, -0.0004954900000000 ] - [ 0.0005452400000000, -0.0003855900000000, 0.0005890600000000 ] - [ -0.0000326700000000, -0.0001632500000000, -0.0001682800000000 ] - [ 0.0000947200000000, 0.0006821800000000, -0.0006938500000000 ] - [ -0.0004600800000000, 0.0001088300000000, 0.0001899900000000 ] - [ -0.0004253800000000, 0.0001085700000000, -0.0005473600000000 ] - [ -0.0005000700000000, -0.0000036900000000, -0.0006990500000000 ] - [ -0.0001035400000000, -0.0017205800000000, 0.0008277800000000 ] - [ -0.0003996600000000, -0.0000791800000000, 0.0004363400000000 ] - [ -0.0003457100000000, 0.0006487100000000, -0.0000214500000000 ] - [ -0.0000949200000000, -0.0002168700000000, -0.0003113500000000 ] - [ 0.0003767500000000, -0.0002689700000000, -0.0001861100000000 ] - [ -0.0000506400000000, -0.0004472100000000, -0.0001791100000000 ] - [ -0.0002777600000000, -0.0001426900000000, -0.0001509200000000 ] - [ 0.0005541000000000, 0.0000044700000000, -0.0000194800000000 ] - [ -0.0000513200000000, 0.0001128700000000, -0.0004638800000000 ] - [ 0.0000301200000000, -0.0002370800000000, -0.0005120100000000 ] - [ 0.0004027200000000, -0.0003177100000000, -0.0002497400000000 ] - [ -0.0002064900000000, -0.0000441200000000, 0.0003997900000000 ] - [ 0.0004114600000000, -0.0002449700000000, 0.0004360900000000 ] - [ -0.0001101100000000, -0.0000430400000000, 0.0000008500000000 ] - [ 0.0002378600000000, 0.0005755800000000, 0.0008638300000000 ] - [ 0.0001527900000000, -0.0001786400000000, 0.0006071900000000 ] - [ -0.0003321700000000, 0.0004142100000000, -0.0007761400000000 ] - [ -0.0084521800000000, 0.0184676100000000, -0.0183990900000000 ] - [ 0.0000300600000000, -0.0005970500000000, -0.0002313200000000 ] - [ -0.0002877400000000, 0.0012808800000000, -0.0005717400000000 ] - [ 0.0001615500000000, -0.0000319200000000, 0.0001642500000000 ] - [ -0.0000923200000000, 0.0004058200000000, -0.0000274600000000 ] - [ -0.0001752200000000, 0.0006012600000000, -0.0002183300000000 ] - [ -0.0001291900000000, -0.0012929200000000, 0.0009879000000000 ] - [ 0.0005265200000000, 0.0007184400000000, -0.0001007100000000 ] - [ -0.0001828300000000, -0.0013658500000000, -0.0004175700000000 ] - [ -0.0006498700000000, -0.0002454200000000, 0.0001256800000000 ] - [ -0.0004419600000000, 0.0002295700000000, -0.0001407400000000 ] - [ 0.0005452900000000, -0.0003819100000000, -0.0003586400000000 ] - [ 0.0002042900000000, 0.0002352300000000, -0.0001903300000000 ] - [ -0.0003952300000000, 0.0002315400000000, 0.0002586400000000 ] - [ 0.0004196100000000, 0.0003777200000000, 0.0000334800000000 ] - [ 0.0000982500000000, -0.0000437900000000, 0.0003281700000000 ] - [ 0.0004475000000000, 0.0009996700000000, -0.0002701800000000 ] - [ -0.0000515700000000, 0.0000704000000000, -0.0002442000000000 ] - [ 0.0004234400000000, -0.0005287300000000, -0.0005014600000000 ] - [ -0.0002138300000000, -0.0001847200000000, -0.0001556500000000 ] - [ -0.0013442600000000, 0.0000326300000000, 0.0003317700000000 ] - [ -0.0006477300000000, 0.0004870600000000, 0.0002147600000000 ] - [ 0.0002659900000000, 0.0001429700000000, -0.0001723800000000 ] - [ 0.0001675600000000, 0.0002036400000000, 0.0003053200000000 ] - [ -0.0003829400000000, -0.0004042100000000, 0.0000207400000000 ] - [ -0.0003152600000000, -0.0006575500000000, -0.0005377400000000 ] - [ -0.0000869800000000, -0.0002048100000000, 0.0001164200000000 ] - [ 0.0002959100000000, -0.0008859300000000, -0.0000305400000000 ] - [ -0.0000264200000000, 0.0003390300000000, 0.0004488400000000 ] - [ 0.0002310100000000, -0.0004913300000000, -0.0005526000000000 ] - [ 0.0001376400000000, -0.0001851500000000, 0.0003506300000000 ] - [ 0.0000151000000000, 0.0006442300000000, -0.0002818300000000 ] - [ 0.0000640600000000, 0.0001189700000000, -0.0004805200000000 ] - [ -0.0005198200000000, 0.0000503400000000, -0.0003126400000000 ] - [ -0.0001470200000000, 0.0000812000000000, -0.0002678900000000 ] - [ 0.0006319100000000, 0.0002730100000000, -0.0002543700000000 ] - [ 0.0002698300000000, -0.0000845000000000, 0.0009211800000000 ] - [ 0.0003772200000000, 0.0003409700000000, -0.0000191000000000 ] - [ -0.0001286000000000, 0.0005011400000000, 0.0003131100000000 ] - [ 0.0166583300000000, 0.0151386600000000, -0.0060474800000000 ] - [ -0.0005119600000000, -0.0005322100000000, 0.0003651500000000 ] - [ -0.0000912100000000, 0.0005720900000000, -0.0003122700000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000064800000000, -0.0002057900000000, 0.0001138800000000 ] - [ 0.0001950500000000, 0.0000157000000000, -0.0001396200000000 ] - [ 0.0003438300000000, 0.0002066900000000, 0.0006352900000000 ] - [ 0.0001145700000000, 0.0001005500000000, 0.0000116800000000 ] - [ -0.0003013700000000, 0.0001946500000000, -0.0000729700000000 ] - [ -0.0002742400000000, 0.0000105900000000, -0.0000783500000000 ] - [ 0.0001055300000000, -0.0000021400000000, -0.0001066300000000 ] - [ 0.0000796900000000, -0.0000858900000000, -0.0001463800000000 ] - [ -0.0000364600000000, -0.0000251600000000, -0.0000682200000000 ] - [ 0.0000038600000000, 0.0000690300000000, 0.0000970200000000 ] - [ -0.0001170900000000, -0.0000216100000000, -0.0001491100000000 ] - [ -0.0000161800000000, -0.0001679200000000, -0.0000987500000000 ] - [ 0.0008109900000000, -0.0003531100000000, -0.0002530200000000 ] - [ -0.0005144700000000, -0.0002911600000000, 0.0002267900000000 ] - [ 0.0000954600000000, 0.0002762900000000, 0.0001042000000000 ] - [ 0.0000125300000000, -0.0000996400000000, -0.0001259100000000 ] - [ -0.0000881800000000, 0.0002274300000000, 0.0003150100000000 ] - [ 0.0003018600000000, 0.0000650400000000, 0.0000697400000000 ] - [ -0.0001969100000000, -0.0004587400000000, -0.0014272100000000 ] - [ -0.0000615000000000, -0.0000534900000000, 0.0000193300000000 ] - [ -0.0002421600000000, -0.0000322100000000, 0.0000533200000000 ] - [ -0.0000679700000000, -0.0001213700000000, -0.0001092400000000 ] - [ 0.0001010300000000, -0.0000640600000000, -0.0000070500000000 ] - [ -0.0000363300000000, 0.0001643500000000, -0.0002031200000000 ] - [ -0.0000868400000000, -0.0001950000000000, 0.0000194300000000 ] - [ 0.0000806200000000, -0.0007291300000000, -0.0001484600000000 ] - [ -0.0068336900000000, -0.0234163400000000, -0.0218879400000000 ] - [ -0.0006075800000000, -0.0000386800000000, -0.0000512100000000 ] - [ -0.0018310300000000, 0.0722307700000000, 0.0055056200000000 ] - [ -0.0004739300000000, -0.0000372200000000, 0.0002105100000000 ] - [ 0.0000395200000000, -0.0001012700000000, 0.0001713900000000 ] - [ 0.0001721600000000, -0.0005039100000000, -0.0005440200000000 ] - [ -0.0006938200000000, -0.0009201300000000, -0.0004684700000000 ] - [ -0.0000176500000000, -0.0004218700000000, -0.0000681600000000 ] - [ -0.0002321400000000, -0.0003730400000000, -0.0001670700000000 ] - [ -0.0001060700000000, -0.0004795500000000, 0.0001749500000000 ] - [ -0.0006566000000000, 0.0003951300000000, -0.0002184100000000 ] - [ 0.0007832100000000, -0.0003398400000000, -0.0002910400000000 ] - [ -0.0000240000000000, -0.0004223000000000, 0.0003391300000000 ] - [ -0.0001726600000000, 0.0005134000000000, 0.0003696800000000 ] - [ -0.0007965900000000, -0.0004815000000000, -0.0002332000000000 ] - [ 0.0002405900000000, 0.0001998200000000, 0.0004054100000000 ] - [ -0.0001157800000000, -0.0004665800000000, -0.0000167900000000 ] - [ -0.0005089500000000, 0.0000580900000000, -0.0003162900000000 ] - [ 0.0002797000000000, 0.0007016300000000, 0.0000934900000000 ] - [ -0.0005018500000000, 0.0002223200000000, -0.0000014400000000 ] - [ -0.0005231500000000, 0.0009776100000000, -0.0004395000000000 ] - [ -0.0003964100000000, -0.0006701400000000, 0.0003525600000000 ] - [ 0.0002697500000000, -0.0001044900000000, 0.0002434100000000 ] - [ -0.0006853100000000, 0.0003769000000000, 0.0000205600000000 ] - [ -0.0002701100000000, -0.0005503300000000, 0.0000049300000000 ] - [ 0.0157460000000000, -0.0139664200000000, -0.0041409900000000 ] - [ 0.0000878700000000, 0.0002825400000000, -0.0005133600000000 ] - [ 0.0002490700000000, 0.0001901800000000, -0.0000167500000000 ] - [ 0.0006502600000000, -0.0003822400000000, -0.0000419100000000 ] - [ 0.0003068800000000, 0.0004044100000000, -0.0008092200000000 ] - [ 0.0007803900000000, -0.0011947100000000, 0.0002874200000000 ] - [ -0.0002929800000000, 0.0006434100000000, -0.0001701900000000 ] - [ 0.0002796300000000, 0.0002750500000000, 0.0001544900000000 ] - [ 0.0002991400000000, 0.0000228000000000, 0.0006743600000000 ] - [ -0.0003553200000000, -0.0007920300000000, 0.0001696500000000 ] - [ 0.0001106000000000, -0.0001117900000000, -0.0000360300000000 ] - [ -0.0002760100000000, 0.0001230800000000, 0.0004136200000000 ] - [ -0.0004119200000000, -0.0004697600000000, -0.0007020700000000 ] - [ 0.0001077100000000, 0.0000038500000000, -0.0002486700000000 ] - [ -0.0002617300000000, 0.0017350100000000, -0.0012156700000000 ] - [ -0.0005454900000000, 0.0000788200000000, -0.0000482800000000 ] - [ 0.0010828300000000, -0.0008710000000000, 0.0006088100000000 ] - [ 0.0000979500000000, -0.0007270500000000, -0.0000704500000000 ] - [ 0.0003601600000000, -0.0003048700000000, -0.0000112500000000 ] - [ -0.0003256400000000, 0.0000638800000000, 0.0001788700000000 ] - [ -0.0004625300000000, -0.0004377500000000, 0.0003658000000000 ] - [ -0.0001099100000000, 0.0004248800000000, 0.0004591600000000 ] - [ -0.0009005900000000, -0.0001056700000000, 0.0000728100000000 ] - [ -0.0000378600000000, -0.0001415700000000, -0.0004319400000000 ] - [ 0.0000403200000000, -0.0001295500000000, -0.0001816600000000 ] - [ 0.0014483300000000, 0.0003965200000000, 0.0004463400000000 ] - [ -0.0008547900000000, -0.0001818500000000, -0.0000031400000000 ] - [ -0.0001790400000000, -0.0002452500000000, -0.0002740600000000 ] - [ 0.0001231400000000, 0.0002610200000000, 0.0003887800000000 ] - [ -0.0001422600000000, -0.0002087900000000, -0.0002321300000000 ] - [ 0.0006890500000000, -0.0003930400000000, 0.0003865400000000 ] - [ 0.0085928500000000, -0.0193978900000000, 0.0187851700000000 ] - [ 0.0005510600000000, -0.0001351700000000, 0.0004326100000000 ] - [ -0.0005536100000000, -0.0000422800000000, 0.0002380900000000 ] - [ 0.0002145700000000, -0.0003339100000000, -0.0001638500000000 ] - [ -0.0002767000000000, -0.0000203800000000, 0.0000195800000000 ] - [ 0.0001835200000000, 0.0003454300000000, -0.0001592900000000 ] - [ -0.0002499200000000, 0.0004443200000000, 0.0002596200000000 ] - [ 0.0004139200000000, -0.0003300700000000, 0.0000924700000000 ] - [ 0.0005774600000000, 0.0004249100000000, 0.0004119400000000 ] - [ -0.0002845100000000, 0.0006413700000000, -0.0001335300000000 ] - [ -0.0005261300000000, -0.0006135200000000, 0.0001323000000000 ] - [ 0.0000554000000000, 0.0001613600000000, -0.0003775700000000 ] - [ -0.0005676700000000, 0.0006022500000000, -0.0010711300000000 ] - [ -0.0000464300000000, 0.0002038700000000, 0.0001791700000000 ] - [ -0.0008604400000000, 0.0000698900000000, -0.0004604400000000 ] - [ 0.0003138700000000, 0.0000288400000000, 0.0006261600000000 ] - [ -0.0011965300000000, -0.0004359400000000, 0.0000620100000000 ] - [ 0.0003401200000000, 0.0002042600000000, 0.0005338100000000 ] - [ -0.0000611400000000, -0.0003102400000000, -0.0007461900000000 ] - [ 0.0000040400000000, -0.0003966200000000, -0.0005821200000000 ] - [ 0.0017977000000000, -0.0005056200000000, 0.0001131600000000 ] - [ 0.0000675100000000, 0.0002490100000000, -0.0000207800000000 ] - [ 0.0006872000000000, -0.0005295500000000, 0.0001873100000000 ] - [ 0.0000428500000000, 0.0005381700000000, 0.0002730300000000 ] - [ 0.0005797200000000, -0.0003185600000000, -0.0006263100000000 ] - [ 0.0000293500000000, 0.0009486600000000, 0.0008286300000000 ] - [ 0.0004843400000000, 0.0005899000000000, -0.0001125600000000 ] - [ 0.0005385500000000, -0.0003730100000000, -0.0003238200000000 ] - [ 0.0006129200000000, 0.0004057900000000, -0.0006626700000000 ] - [ 0.0005096500000000, 0.0006856000000000, -0.0000241800000000 ] - [ -0.0001351100000000, -0.0007671500000000, 0.0000344000000000 ] - [ 0.0003834200000000, 0.0003063600000000, 0.0002926200000000 ] - [ -0.0000665100000000, 0.0002660100000000, -0.0004814800000000 ] - [ -0.0007269500000000, 0.0003105100000000, -0.0005253400000000 ] - [ 0.0005815800000000, 0.0003619200000000, -0.0001649500000000 ] - [ 0.0003215400000000, -0.0002833200000000, -0.0001410600000000 ] - [ -0.0006152000000000, 0.0013488800000000, -0.0000868600000000 ] - [ 0.0003695300000000, 0.0002537600000000, 0.0002394600000000 ] - [ 0.0001317500000000, 0.0004525800000000, 0.0000680600000000 ] - [ -0.0170583700000000, -0.0149008000000000, 0.0058156700000000 ] - [ 0.0005358400000000, 0.0001524200000000, 0.0005785800000000 ] - [ 0.0004522700000000, 0.0006834700000000, -0.0005183600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000546200000000, -0.0000340900000000, 0.0001171600000000 ] - [ 0.0000158400000000, -0.0000158800000000, -0.0001628500000000 ] - [ 0.0005524300000000, -0.0005203200000000, 0.0010571900000000 ] - [ 0.0001946700000000, 0.0000643300000000, -0.0000545000000000 ] - [ -0.0000181400000000, 0.0001795800000000, 0.0000724000000000 ] - [ 0.0003612100000000, -0.0000300800000000, 0.0001688300000000 ] - [ 0.0001244000000000, 0.0001172400000000, -0.0001531000000000 ] - [ 0.0001444100000000, 0.0000106300000000, -0.0000714200000000 ] - [ 0.0000118000000000, 0.0000043000000000, -0.0001201400000000 ] - [ -0.0000506600000000, -0.0000965100000000, -0.0001614300000000 ] - [ -0.0002754000000000, 0.0000136200000000, -0.0002006300000000 ] - [ -0.0000486800000000, -0.0002343100000000, -0.0001044800000000 ] - [ -0.0006982700000000, 0.0002262900000000, -0.0000105800000000 ] - [ -0.0002535700000000, -0.0000669700000000, -0.0000860800000000 ] - [ 0.0000948900000000, 0.0000895700000000, -0.0000465700000000 ] - [ 0.0000049000000000, 0.0001236500000000, 0.0000624300000000 ] - [ -0.0000353200000000, -0.0002162800000000, 0.0000884800000000 ] - [ 0.0000775100000000, -0.0000236700000000, 0.0001258300000000 ] - [ 0.0007441300000000, 0.0013633000000000, 0.0017529500000000 ] - [ -0.0001222400000000, 0.0001636500000000, -0.0000250100000000 ] - [ -0.0000689800000000, -0.0002121000000000, -0.0001095800000000 ] - [ -0.0001032700000000, -0.0000553400000000, -0.0000067200000000 ] - [ 0.0002318500000000, -0.0002099000000000, -0.0000618500000000 ] - [ 0.0000345100000000, 0.0001368600000000, -0.0000994100000000 ] - [ 0.0003129800000000, 0.0001130700000000, 0.0000097800000000 ] - [ -0.0003297100000000, -0.0007042300000000, -0.0005495300000000 ] - [ 0.0066990300000000, 0.0234401500000000, 0.0300862400000000 ] - [ -0.0001097200000000, -0.0003379900000000, 0.0004948700000000 ] - [ -0.0036006700000000, -0.0058139500000000, -0.0636318900000000 ] - [ -0.0000879300000000, 0.0002327700000000, 0.0003703800000000 ] - [ 0.0003534600000000, 0.0002905400000000, 0.0003633000000000 ] - [ 0.0000984500000000, 0.0004583200000000, -0.0000483000000000 ] - [ -0.0003957200000000, 0.0004850300000000, -0.0001996200000000 ] - [ -0.0010910800000000, -0.0002646800000000, 0.0000988800000000 ] - [ 0.0002526000000000, -0.0000811500000000, 0.0000155300000000 ] - [ -0.0007505400000000, -0.0005945300000000, -0.0005434200000000 ] - [ 0.0003289900000000, -0.0005242600000000, -0.0002497000000000 ] - [ 0.0004643300000000, 0.0000524900000000, -0.0004551300000000 ] - [ 0.0007403300000000, -0.0008875200000000, 0.0002959100000000 ] - [ 0.0001684400000000, -0.0000355600000000, 0.0005335600000000 ] - [ -0.0003283800000000, -0.0002805800000000, 0.0002658800000000 ] - [ -0.0000919700000000, -0.0002371800000000, 0.0000874200000000 ] - [ -0.0002559100000000, -0.0000860900000000, -0.0001497100000000 ] - [ -0.0008669500000000, 0.0001526500000000, -0.0005215800000000 ] - [ 0.0003175600000000, 0.0005904200000000, -0.0001758900000000 ] - [ -0.0006050200000000, 0.0001834400000000, 0.0000038700000000 ] - [ -0.0001037900000000, 0.0014052000000000, 0.0018024100000000 ] - [ 0.0002935600000000, -0.0005046000000000, 0.0000271100000000 ] - [ 0.0002314400000000, -0.0004171200000000, 0.0002430000000000 ] - [ -0.0005412700000000, 0.0007829000000000, 0.0003983200000000 ] - [ -0.0003631300000000, -0.0005156700000000, -0.0000354800000000 ] - [ -0.0064891100000000, 0.0031136100000000, 0.0021217500000000 ] - [ 0.0001819300000000, -0.0000415900000000, -0.0002280900000000 ] - [ 0.0003531200000000, 0.0005252100000000, -0.0004965100000000 ] - [ -0.0001892400000000, -0.0000006600000000, 0.0003306200000000 ] - [ 0.0004393300000000, 0.0002413100000000, -0.0006046900000000 ] - [ 0.0009524000000000, -0.0007593000000000, 0.0003782700000000 ] - [ -0.0002795200000000, 0.0002371800000000, 0.0003128600000000 ] - [ 0.0007473600000000, 0.0002582500000000, 0.0000390600000000 ] - [ 0.0007296800000000, -0.0001043900000000, 0.0005478700000000 ] - [ -0.0000936500000000, -0.0002406700000000, -0.0001711200000000 ] - [ -0.0001356000000000, 0.0000937600000000, -0.0002570000000000 ] - [ -0.0003277900000000, 0.0005377000000000, 0.0006547100000000 ] - [ -0.0004986900000000, -0.0000376400000000, -0.0005209100000000 ] - [ -0.0002916600000000, -0.0002257600000000, -0.0003164500000000 ] - [ -0.0006941800000000, 0.0010970400000000, 0.0003279200000000 ] - [ -0.0000722400000000, 0.0000714800000000, -0.0000822000000000 ] - [ -0.0004055600000000, 0.0006047000000000, 0.0001539400000000 ] - [ -0.0000578200000000, -0.0002292100000000, -0.0003881200000000 ] - [ 0.0004946000000000, -0.0000050600000000, -0.0000352100000000 ] - [ -0.0002413100000000, -0.0004961200000000, -0.0001849500000000 ] - [ -0.0005538500000000, -0.0000813300000000, -0.0003112600000000 ] - [ 0.0002110400000000, 0.0002556600000000, -0.0000733100000000 ] - [ -0.0002300100000000, 0.0002018000000000, -0.0001853700000000 ] - [ 0.0000407900000000, -0.0002044600000000, -0.0003196000000000 ] - [ 0.0002599000000000, -0.0000398400000000, -0.0005044900000000 ] - [ 0.0005557400000000, 0.0004245200000000, 0.0008412300000000 ] - [ 0.0002114000000000, -0.0002900400000000, 0.0005845700000000 ] - [ -0.0002032400000000, -0.0002256500000000, 0.0003329700000000 ] - [ 0.0001881900000000, 0.0003968000000000, 0.0007719100000000 ] - [ 0.0000692000000000, 0.0002291400000000, 0.0009146700000000 ] - [ 0.0000779800000000, -0.0003146200000000, -0.0006347000000000 ] - [ 0.0090832800000000, -0.0182896900000000, 0.0214223700000000 ] - [ -0.0002661200000000, -0.0009930000000000, -0.0003753600000000 ] - [ -0.0002250100000000, 0.0007198800000000, -0.0005240300000000 ] - [ -0.0001119800000000, 0.0002028500000000, 0.0000336200000000 ] - [ -0.0000842300000000, 0.0000413700000000, 0.0001361200000000 ] - [ -0.0002025200000000, 0.0003229900000000, 0.0000590300000000 ] - [ 0.0004834900000000, -0.0000331800000000, 0.0007274000000000 ] - [ 0.0002264600000000, -0.0002088100000000, 0.0002518100000000 ] - [ 0.0006406100000000, 0.0006233300000000, -0.0008982800000000 ] - [ -0.0004579100000000, 0.0001218300000000, 0.0000271400000000 ] - [ -0.0008742300000000, -0.0003107100000000, 0.0002892200000000 ] - [ 0.0008589100000000, -0.0006110800000000, -0.0003089400000000 ] - [ 0.0001489300000000, 0.0004480800000000, -0.0006715800000000 ] - [ -0.0002127200000000, 0.0002490200000000, 0.0005644300000000 ] - [ -0.0003757800000000, 0.0004284400000000, -0.0002596200000000 ] - [ 0.0001666200000000, 0.0001429100000000, -0.0000550500000000 ] - [ 0.0003276800000000, 0.0007085300000000, -0.0000044600000000 ] - [ 0.0003339200000000, 0.0002879000000000, -0.0003300800000000 ] - [ 0.0005177400000000, -0.0006102000000000, -0.0008027000000000 ] - [ 0.0000811700000000, -0.0001642700000000, -0.0002094000000000 ] - [ 0.0005851700000000, 0.0000718900000000, 0.0003913000000000 ] - [ -0.0004980400000000, 0.0002632800000000, 0.0003547600000000 ] - [ 0.0003226600000000, -0.0005036100000000, 0.0001314700000000 ] - [ -0.0003313700000000, 0.0002621900000000, 0.0000238300000000 ] - [ -0.0001764700000000, -0.0000831200000000, -0.0000770600000000 ] - [ 0.0001829400000000, -0.0003347600000000, -0.0003015200000000 ] - [ 0.0007606600000000, -0.0001476100000000, 0.0000173900000000 ] - [ 0.0005127800000000, -0.0005262900000000, -0.0002940600000000 ] - [ -0.0002068000000000, 0.0004806600000000, 0.0003170200000000 ] - [ -0.0004800100000000, -0.0007337000000000, 0.0001331200000000 ] - [ -0.0000425000000000, -0.0008728900000000, 0.0002852100000000 ] - [ 0.0002399900000000, 0.0008763400000000, 0.0001744500000000 ] - [ -0.0000007700000000, 0.0000789100000000, -0.0008763400000000 ] - [ -0.0005932700000000, 0.0001215700000000, -0.0004566600000000 ] - [ 0.0001162800000000, 0.0001681800000000, -0.0001213800000000 ] - [ 0.0009581900000000, -0.0001591700000000, -0.0000465600000000 ] - [ -0.0002382100000000, 0.0000637700000000, 0.0008534000000000 ] - [ 0.0003099500000000, 0.0007247100000000, 0.0006229000000000 ] - [ -0.0001801800000000, 0.0004611600000000, 0.0002197000000000 ] - [ -0.0067334300000000, -0.0054089800000000, 0.0047037300000000 ] - [ -0.0008851600000000, -0.0011132500000000, 0.0017729200000000 ] - [ -0.0000326700000000, 0.0005632400000000, -0.0004047200000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000536800000000, -0.0002768800000000, 0.0001967000000000 ] - [ 0.0003001500000000, 0.0000152900000000, -0.0001513900000000 ] - [ -0.0005381100000000, 0.0008178300000000, -0.0007213100000000 ] - [ 0.0001205600000000, 0.0002499600000000, 0.0000560200000000 ] - [ -0.0002950200000000, 0.0001357500000000, -0.0000714300000000 ] - [ -0.0003562800000000, 0.0000314100000000, -0.0001686000000000 ] - [ 0.0000251200000000, 0.0000356600000000, 0.0000035400000000 ] - [ 0.0000048200000000, -0.0001619700000000, -0.0000769800000000 ] - [ -0.0001638000000000, 0.0001503000000000, -0.0000320600000000 ] - [ 0.0000515700000000, 0.0000935000000000, 0.0001636500000000 ] - [ -0.0000383900000000, -0.0000119400000000, -0.0001136600000000 ] - [ 0.0000471300000000, -0.0000809300000000, -0.0002090100000000 ] - [ 0.0005454200000000, -0.0003728000000000, 0.0001621100000000 ] - [ -0.0000628900000000, 0.0000681700000000, 0.0004044200000000 ] - [ 0.0000582300000000, 0.0000623500000000, 0.0001963100000000 ] - [ -0.0000030000000000, -0.0001213700000000, -0.0000604900000000 ] - [ -0.0001123800000000, 0.0003742700000000, 0.0000654900000000 ] - [ 0.0002344000000000, 0.0000239900000000, 0.0001915600000000 ] - [ -0.0006204400000000, -0.0015610200000000, -0.0016485300000000 ] - [ 0.0001266700000000, -0.0001632900000000, 0.0000251300000000 ] - [ -0.0002465500000000, -0.0001002400000000, 0.0001115200000000 ] - [ -0.0000470500000000, -0.0000947000000000, -0.0001437200000000 ] - [ 0.0000824600000000, -0.0001043100000000, 0.0000630500000000 ] - [ -0.0000345600000000, 0.0001794000000000, -0.0002131700000000 ] - [ -0.0006220400000000, 0.0001845300000000, -0.0003131900000000 ] - [ -0.0000323900000000, -0.0005381200000000, -0.0002905600000000 ] - [ -0.0076965800000000, -0.0230574000000000, -0.0286759500000000 ] - [ 0.0004047400000000, 0.0000428700000000, -0.0002084200000000 ] - [ 0.0032570100000000, 0.0044570400000000, 0.0642164000000000 ] - [ -0.0004923100000000, -0.0004418900000000, 0.0003727500000000 ] - [ 0.0002320100000000, -0.0000851200000000, 0.0003754600000000 ] - [ 0.0001912400000000, -0.0007456900000000, -0.0002301200000000 ] - [ -0.0003371600000000, -0.0007006700000000, -0.0003778000000000 ] - [ 0.0008093400000000, -0.0000219100000000, 0.0001808700000000 ] - [ -0.0002599300000000, -0.0002957200000000, -0.0003953100000000 ] - [ 0.0001737400000000, -0.0001314800000000, 0.0003385500000000 ] - [ -0.0009093300000000, 0.0007378800000000, -0.0004803500000000 ] - [ 0.0007784400000000, -0.0004023300000000, -0.0003796000000000 ] - [ -0.0005377700000000, 0.0003120000000000, 0.0004384200000000 ] - [ -0.0003863400000000, 0.0006210600000000, 0.0001969400000000 ] - [ -0.0009131400000000, -0.0005545700000000, -0.0006136800000000 ] - [ 0.0000908800000000, 0.0006129100000000, 0.0002899600000000 ] - [ -0.0001856400000000, -0.0003517300000000, -0.0002988000000000 ] - [ 0.0000271400000000, 0.0002183800000000, 0.0017604600000000 ] - [ 0.0005294100000000, 0.0006549000000000, 0.0005395700000000 ] - [ 0.0002431500000000, -0.0001927200000000, 0.0003832100000000 ] - [ 0.0001091900000000, -0.0010198600000000, -0.0008232600000000 ] - [ -0.0005036500000000, -0.0002249200000000, 0.0005565900000000 ] - [ 0.0007198000000000, 0.0004323100000000, 0.0001529100000000 ] - [ -0.0007024100000000, 0.0000490300000000, -0.0000492900000000 ] - [ -0.0004758400000000, -0.0007328800000000, 0.0003862400000000 ] - [ 0.0062285900000000, -0.0023621600000000, -0.0026103100000000 ] - [ 0.0002047700000000, 0.0000461300000000, -0.0007187500000000 ] - [ -0.0000673500000000, -0.0002386100000000, 0.0002178700000000 ] - [ 0.0005693900000000, 0.0000016000000000, 0.0000568100000000 ] - [ 0.0004024900000000, 0.0001066900000000, -0.0006378400000000 ] - [ 0.0002919900000000, -0.0000648400000000, -0.0000268200000000 ] - [ -0.0001090700000000, 0.0007094100000000, -0.0003166600000000 ] - [ 0.0004896500000000, 0.0005879700000000, -0.0003974500000000 ] - [ 0.0001100400000000, -0.0002537600000000, 0.0007075000000000 ] - [ -0.0002867400000000, -0.0007119200000000, 0.0001737600000000 ] - [ 0.0003522500000000, 0.0004920600000000, -0.0004745800000000 ] - [ -0.0004105500000000, -0.0003176800000000, -0.0000591500000000 ] - [ -0.0003332400000000, -0.0003202300000000, -0.0007320300000000 ] - [ -0.0000977100000000, 0.0002246200000000, -0.0006402800000000 ] - [ 0.0003381100000000, -0.0010917100000000, -0.0007460900000000 ] - [ -0.0008802000000000, -0.0000734300000000, 0.0004836200000000 ] - [ 0.0011459400000000, -0.0008166600000000, 0.0004334800000000 ] - [ 0.0000555600000000, -0.0007185300000000, 0.0000062300000000 ] - [ 0.0002360100000000, -0.0005829700000000, -0.0001742700000000 ] - [ -0.0001270400000000, 0.0001167100000000, 0.0001808100000000 ] - [ -0.0001822600000000, -0.0005065100000000, 0.0005349200000000 ] - [ 0.0002323100000000, 0.0001784600000000, 0.0005238400000000 ] - [ -0.0007175200000000, -0.0002021300000000, -0.0001898800000000 ] - [ -0.0000383900000000, -0.0001794400000000, -0.0006310000000000 ] - [ 0.0001841300000000, -0.0004198800000000, 0.0000731000000000 ] - [ 0.0006658500000000, -0.0000824600000000, 0.0000043200000000 ] - [ -0.0006505200000000, -0.0001511600000000, -0.0001368600000000 ] - [ -0.0000866400000000, -0.0000632600000000, -0.0006144900000000 ] - [ 0.0001702800000000, 0.0004382100000000, 0.0004773700000000 ] - [ -0.0000614000000000, -0.0006219400000000, -0.0005514400000000 ] - [ 0.0002803400000000, 0.0003285900000000, 0.0002565100000000 ] - [ -0.0089975100000000, 0.0176018400000000, -0.0209256900000000 ] - [ 0.0008457300000000, 0.0002613600000000, 0.0005778100000000 ] - [ -0.0006085500000000, 0.0005172200000000, 0.0001831900000000 ] - [ 0.0004855000000000, -0.0005872500000000, -0.0000249200000000 ] - [ -0.0002853600000000, 0.0003566200000000, -0.0001364800000000 ] - [ 0.0002173900000000, 0.0006310100000000, -0.0004417000000000 ] - [ -0.0008626000000000, -0.0008114500000000, 0.0005062100000000 ] - [ 0.0007156900000000, 0.0006005500000000, -0.0002585500000000 ] - [ -0.0002663600000000, -0.0015741500000000, 0.0008926700000000 ] - [ -0.0004871500000000, 0.0002694300000000, -0.0000213000000000 ] - [ -0.0000804600000000, -0.0000803300000000, -0.0002916600000000 ] - [ -0.0002673000000000, 0.0003912900000000, -0.0004248600000000 ] - [ -0.0005099200000000, 0.0003902000000000, -0.0005769400000000 ] - [ -0.0002301200000000, 0.0001922200000000, -0.0001337500000000 ] - [ -0.0000640000000000, 0.0000204900000000, -0.0001604600000000 ] - [ 0.0002403900000000, -0.0001544400000000, 0.0010154200000000 ] - [ -0.0010702800000000, -0.0001199000000000, -0.0002045700000000 ] - [ -0.0000464600000000, -0.0000115700000000, 0.0006266500000000 ] - [ -0.0001540100000000, -0.0002266800000000, -0.0004380300000000 ] - [ -0.0002941000000000, -0.0004188000000000, -0.0005239600000000 ] - [ -0.0001476800000000, -0.0005100100000000, 0.0000421400000000 ] - [ -0.0000860600000000, 0.0004775500000000, -0.0001509400000000 ] - [ 0.0006314100000000, 0.0001294200000000, -0.0001251200000000 ] - [ 0.0005473200000000, 0.0004738000000000, 0.0005606800000000 ] - [ 0.0003791400000000, -0.0006486800000000, -0.0005141600000000 ] - [ -0.0004730700000000, 0.0006333400000000, 0.0005969700000000 ] - [ -0.0003964000000000, 0.0005384600000000, -0.0000256200000000 ] - [ 0.0003226300000000, -0.0007295700000000, -0.0000613900000000 ] - [ 0.0007889600000000, 0.0002642100000000, -0.0005321500000000 ] - [ 0.0011987500000000, 0.0009286000000000, -0.0007142500000000 ] - [ 0.0000419600000000, -0.0000785200000000, 0.0000980400000000 ] - [ 0.0001541900000000, 0.0000683600000000, -0.0001642500000000 ] - [ -0.0000004800000000, 0.0003049600000000, -0.0000721000000000 ] - [ -0.0006514300000000, 0.0002335500000000, -0.0003718100000000 ] - [ 0.0003126800000000, 0.0002788800000000, -0.0003204600000000 ] - [ -0.0000111800000000, 0.0001521400000000, -0.0003499300000000 ] - [ -0.0001099000000000, 0.0011864200000000, -0.0000156600000000 ] - [ 0.0004334800000000, -0.0001387700000000, -0.0004078800000000 ] - [ 0.0001854000000000, 0.0004906400000000, 0.0001582600000000 ] - [ 0.0067363900000000, 0.0057874100000000, -0.0051426800000000 ] - [ 0.0009170000000000, 0.0007567700000000, -0.0008534600000000 ] - [ 0.0003940200000000, 0.0006878900000000, -0.0004266800000000 ]- atom: 30 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000327100000000, -0.0001298100000000, 0.0001363400000000 ] - [ 0.0001350900000000, 0.0000590300000000, -0.0002598600000000 ] - [ -0.0000357900000000, 0.0001432100000000, 0.0003171200000000 ] - [ 0.0001857400000000, 0.0002482100000000, -0.0000164100000000 ] - [ -0.0000368600000000, 0.0001977800000000, 0.0000771300000000 ] - [ 0.0000843500000000, 0.0000054100000000, -0.0000472400000000 ] - [ 0.0004556400000000, 0.0009543100000000, 0.0000997600000000 ] - [ 0.0000711000000000, 0.0002324600000000, -0.0001056100000000 ] - [ -0.0000178700000000, 0.0000035100000000, -0.0002111500000000 ] - [ -0.0003931400000000, -0.0001407600000000, -0.0000978600000000 ] - [ -0.0002018800000000, 0.0000717900000000, -0.0001805600000000 ] - [ 0.0000084300000000, -0.0001800200000000, -0.0001419800000000 ] - [ -0.0000921900000000, -0.0002041000000000, 0.0002533800000000 ] - [ -0.0002310300000000, -0.0000518600000000, 0.0002133800000000 ] - [ 0.0000035400000000, 0.0000121200000000, 0.0000846200000000 ] - [ 0.0000579100000000, 0.0001600300000000, 0.0001032600000000 ] - [ -0.0000390800000000, -0.0000646100000000, 0.0001111100000000 ] - [ 0.0042597500000000, -0.0004326100000000, -0.0002517000000000 ] - [ -0.0001081900000000, -0.0001549100000000, 0.0001596700000000 ] - [ 0.0000794100000000, 0.0001120400000000, -0.0000671300000000 ] - [ -0.0001312400000000, -0.0001067100000000, 0.0000201500000000 ] - [ -0.0001084300000000, -0.0000131400000000, -0.0001112200000000 ] - [ 0.0002413700000000, -0.0001704500000000, -0.0000784200000000 ] - [ 0.0000333500000000, -0.0000252700000000, -0.0000497300000000 ] - [ -0.0002071600000000, 0.0002765200000000, -0.0007133500000000 ] - [ -0.0005371200000000, -0.0004922400000000, -0.0005920700000000 ] - [ -0.0002977900000000, -0.0003444400000000, 0.0002682300000000 ] - [ 0.0003673100000000, -0.0007283500000000, 0.0002880600000000 ] - [ -0.0002511000000000, 0.0001920700000000, 0.0006834600000000 ] - [ -0.0531218200000000, 0.0111358100000000, 0.0041513700000000 ] - [ 0.0008770400000000, 0.0010431000000000, 0.0002552700000000 ] - [ 0.0001020500000000, 0.0001885000000000, 0.0001173200000000 ] - [ -0.0002668700000000, -0.0007363800000000, -0.0006962900000000 ] - [ -0.0003280900000000, -0.0006776900000000, 0.0002027200000000 ] - [ -0.0004460400000000, 0.0002680800000000, -0.0002353300000000 ] - [ -0.0005055100000000, -0.0005218300000000, -0.0004370400000000 ] - [ -0.0000779600000000, 0.0000525000000000, -0.0004535000000000 ] - [ 0.0007426200000000, -0.0005325100000000, -0.0005113800000000 ] - [ 0.0000127200000000, -0.0001492400000000, 0.0004918400000000 ] - [ -0.0003410400000000, 0.0001481000000000, 0.0003516900000000 ] - [ -0.0007004200000000, -0.0003493900000000, -0.0002588800000000 ] - [ -0.0006205100000000, -0.0008682300000000, 0.0004545400000000 ] - [ -0.0002517300000000, -0.0003050500000000, -0.0000306600000000 ] - [ -0.0004202200000000, 0.0003184600000000, 0.0006963800000000 ] - [ 0.0002795900000000, 0.0009795100000000, -0.0000052100000000 ] - [ -0.0000632400000000, -0.0007386700000000, 0.0007550900000000 ] - [ 0.0001276000000000, -0.0000835100000000, -0.0001277300000000 ] - [ -0.0011124500000000, -0.0004614900000000, 0.0002184200000000 ] - [ 0.0005700600000000, 0.0001980300000000, 0.0002532900000000 ] - [ -0.0006051300000000, 0.0005174800000000, 0.0000420900000000 ] - [ -0.0003785600000000, -0.0006334500000000, 0.0002246900000000 ] - [ -0.0005249700000000, 0.0002928200000000, -0.0007238700000000 ] - [ -0.0000472900000000, -0.0002415000000000, 0.0000813100000000 ] - [ -0.0000159900000000, 0.0006107600000000, -0.0001889200000000 ] - [ -0.0001856300000000, 0.0005934300000000, 0.0008975100000000 ] - [ 0.0001058300000000, 0.0007997500000000, -0.0006072500000000 ] - [ 0.0011025600000000, -0.0003378100000000, 0.0002500500000000 ] - [ -0.0001050600000000, 0.0000164200000000, 0.0001842100000000 ] - [ 0.0008830200000000, -0.0000718500000000, 0.0001396500000000 ] - [ 0.0005917400000000, -0.0003955400000000, 0.0009093900000000 ] - [ -0.0000442500000000, -0.0002698700000000, -0.0003532700000000 ] - [ 0.0010202100000000, 0.0012299400000000, -0.0001927600000000 ] - [ -0.0002104300000000, 0.0007626500000000, 0.0009539000000000 ] - [ -0.0003330700000000, 0.0001350200000000, -0.0007806700000000 ] - [ 0.0001922500000000, -0.0003697200000000, -0.0010957000000000 ] - [ 0.0000505600000000, 0.0001864000000000, -0.0005358400000000 ] - [ -0.0001292100000000, -0.0001170400000000, 0.0002476600000000 ] - [ 0.0000420300000000, -0.0004549900000000, 0.0006904300000000 ] - [ 0.0000353500000000, -0.0000506000000000, -0.0002424700000000 ] - [ 0.0005006000000000, -0.0007265300000000, -0.0004661000000000 ] - [ 0.0417740700000000, -0.0031872300000000, -0.0089638300000000 ] - [ 0.0001018900000000, -0.0002094000000000, 0.0012662600000000 ] - [ 0.0006620600000000, 0.0004870600000000, 0.0002633600000000 ] - [ -0.0006111000000000, 0.0003145400000000, -0.0003270700000000 ] - [ 0.0001078300000000, -0.0002393000000000, -0.0006027200000000 ] - [ 0.0003667000000000, -0.0003152100000000, -0.0003999100000000 ] - [ 0.0006992800000000, 0.0002426600000000, 0.0001928900000000 ] - [ -0.0012643000000000, -0.0001465800000000, -0.0007401900000000 ] - [ -0.0005651600000000, 0.0001152500000000, 0.0001585400000000 ] - [ 0.0007414200000000, 0.0007075900000000, 0.0008315500000000 ] - [ 0.0004853400000000, -0.0004219300000000, 0.0006820500000000 ] - [ -0.0008246800000000, -0.0008270300000000, -0.0008297900000000 ] - [ -0.0001518300000000, -0.0006341100000000, 0.0001208000000000 ] - [ 0.0000364000000000, -0.0004891000000000, -0.0004682300000000 ] - [ -0.0004294500000000, 0.0006611200000000, -0.0003492700000000 ] - [ 0.0003859000000000, 0.0001995600000000, -0.0001358200000000 ] - [ 0.0000010300000000, 0.0003705100000000, 0.0002901800000000 ] - [ 0.0000248600000000, 0.0007695100000000, -0.0001387200000000 ] - [ 0.0000983300000000, -0.0001856000000000, 0.0009735000000000 ] - [ 0.0006947600000000, 0.0001563800000000, -0.0003205000000000 ] - [ 0.0003805500000000, -0.0010380800000000, -0.0002659100000000 ] - [ -0.0007457800000000, 0.0002089700000000, -0.0000115400000000 ] - [ -0.0007403800000000, -0.0003941100000000, -0.0000634200000000 ] - [ 0.0005557100000000, -0.0005092100000000, -0.0000682300000000 ] - [ -0.0000598800000000, 0.0004502500000000, -0.0006475500000000 ] - [ -0.0004303600000000, -0.0000819700000000, 0.0004277700000000 ] - [ 0.0002740200000000, 0.0003211100000000, -0.0005472000000000 ] - [ 0.0001665000000000, 0.0002451700000000, 0.0004131400000000 ] - [ -0.0005467100000000, -0.0002057900000000, 0.0006387500000000 ] - [ 0.0004906100000000, -0.0002821900000000, -0.0002453300000000 ] - [ 0.0003139200000000, -0.0006576300000000, -0.0005721300000000 ] - [ 0.0003749700000000, -0.0000663100000000, -0.0003815400000000 ] - [ 0.0001243600000000, -0.0001015500000000, 0.0002459000000000 ] - [ -0.0005180400000000, 0.0002814600000000, 0.0003355000000000 ] - [ 0.0028106500000000, -0.0068974700000000, 0.0037993600000000 ] - [ -0.0003445000000000, 0.0002888700000000, -0.0002073200000000 ] - [ 0.0005396300000000, 0.0002045900000000, -0.0005158600000000 ] - [ 0.0000149300000000, -0.0001417200000000, -0.0004450800000000 ] - [ 0.0000955000000000, 0.0000967300000000, -0.0002508300000000 ] - [ 0.0002097200000000, -0.0019940100000000, 0.0004394300000000 ] - [ 0.0004159000000000, 0.0006974400000000, 0.0000800200000000 ] - [ 0.0003835300000000, -0.0005913000000000, 0.0003816900000000 ] - [ 0.0001544100000000, -0.0006911400000000, 0.0000887000000000 ] - [ -0.0000021200000000, 0.0009762800000000, 0.0003242000000000 ] - [ 0.0003951000000000, -0.0001039000000000, -0.0006758400000000 ] - [ -0.0007363300000000, 0.0000418600000000, -0.0001674400000000 ] - [ 0.0025277100000000, 0.0003132100000000, 0.0027405600000000 ] - [ 0.0008884000000000, 0.0002659500000000, -0.0013134600000000 ] - [ -0.0006241300000000, 0.0005317900000000, 0.0005243300000000 ] - [ 0.0006268900000000, 0.0005177400000000, 0.0001389500000000 ] - [ 0.0007011300000000, 0.0000553800000000, 0.0002264400000000 ] - [ 0.0003699100000000, 0.0005213300000000, -0.0010339800000000 ] - [ -0.0002271400000000, 0.0000068100000000, 0.0008081600000000 ] - [ 0.0001662300000000, 0.0005496500000000, -0.0002206400000000 ]- atom: 30 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000336000000000, -0.0001838200000000, 0.0001769500000000 ] - [ 0.0001809200000000, -0.0000614900000000, -0.0000498400000000 ] - [ 0.0000345400000000, 0.0001721400000000, -0.0000046200000000 ] - [ 0.0001309900000000, 0.0000641000000000, 0.0000161100000000 ] - [ -0.0002738300000000, 0.0001170200000000, -0.0000769400000000 ] - [ -0.0000836000000000, -0.0000058800000000, 0.0000496900000000 ] - [ -0.0003127900000000, -0.0008250400000000, -0.0002561000000000 ] - [ 0.0000837400000000, -0.0003884400000000, -0.0000438900000000 ] - [ -0.0001297700000000, 0.0001472200000000, 0.0000627900000000 ] - [ 0.0003870800000000, 0.0001392700000000, 0.0000940100000000 ] - [ -0.0001120300000000, -0.0000746500000000, -0.0001330900000000 ] - [ -0.0000066600000000, -0.0001359600000000, -0.0001734500000000 ] - [ -0.0000577900000000, 0.0000521800000000, -0.0000977200000000 ] - [ -0.0000826100000000, 0.0000512600000000, 0.0001026500000000 ] - [ 0.0001445600000000, 0.0001402200000000, 0.0000671800000000 ] - [ -0.0000578800000000, -0.0001615400000000, -0.0001091600000000 ] - [ -0.0001123600000000, 0.0002152900000000, 0.0000417400000000 ] - [ -0.0037880300000000, 0.0004075600000000, 0.0005482900000000 ] - [ 0.0002599600000000, 0.0000064700000000, -0.0000068700000000 ] - [ -0.0000762700000000, -0.0001088100000000, 0.0000691300000000 ] - [ -0.0001855600000000, -0.0002089000000000, -0.0000178500000000 ] - [ -0.0000404600000000, -0.0001386000000000, -0.0000383500000000 ] - [ 0.0000767700000000, -0.0001427300000000, 0.0000794500000000 ] - [ -0.0000320300000000, 0.0003423400000000, -0.0002667000000000 ] - [ -0.0000835700000000, 0.0000156300000000, 0.0004279200000000 ] - [ 0.0001845000000000, -0.0007523700000000, -0.0002419700000000 ] - [ -0.0009491900000000, -0.0000127000000000, 0.0005682800000000 ] - [ -0.0000728600000000, 0.0004335900000000, 0.0000005100000000 ] - [ -0.0001325700000000, -0.0001848200000000, 0.0002737700000000 ] - [ 0.0537784900000000, -0.0116725000000000, -0.0039179500000000 ] - [ -0.0002870000000000, -0.0008155400000000, 0.0004807500000000 ] - [ 0.0001936400000000, -0.0004866100000000, -0.0004183000000000 ] - [ -0.0004679200000000, 0.0005087800000000, 0.0001067600000000 ] - [ 0.0000334300000000, 0.0003814600000000, 0.0000917200000000 ] - [ 0.0004429300000000, -0.0006389600000000, -0.0001453000000000 ] - [ -0.0000676100000000, -0.0002054400000000, 0.0002263500000000 ] - [ -0.0005145500000000, 0.0001698600000000, -0.0002772300000000 ] - [ 0.0004964000000000, 0.0001651700000000, -0.0003282200000000 ] - [ 0.0001986000000000, -0.0004409500000000, 0.0002497500000000 ] - [ 0.0001258700000000, 0.0004368800000000, 0.0003903600000000 ] - [ -0.0005424700000000, -0.0004821200000000, -0.0001069200000000 ] - [ 0.0006128300000000, 0.0012402600000000, -0.0000841600000000 ] - [ -0.0001902900000000, -0.0001363200000000, -0.0004101300000000 ] - [ -0.0004084300000000, 0.0000414500000000, 0.0005479700000000 ] - [ 0.0005692500000000, 0.0002503100000000, 0.0003588100000000 ] - [ -0.0003122200000000, 0.0007245600000000, -0.0003744700000000 ] - [ -0.0001327100000000, 0.0004647200000000, 0.0010672800000000 ] - [ 0.0008757000000000, -0.0002596800000000, 0.0003735500000000 ] - [ 0.0003893400000000, -0.0001784600000000, 0.0001379000000000 ] - [ -0.0006335500000000, 0.0003213900000000, 0.0003131900000000 ] - [ -0.0004482400000000, -0.0006065800000000, 0.0001405600000000 ] - [ 0.0003183400000000, 0.0004447900000000, 0.0001420500000000 ] - [ 0.0004331600000000, 0.0002450200000000, -0.0010407000000000 ] - [ 0.0003093300000000, -0.0003219000000000, -0.0001052400000000 ] - [ 0.0005536100000000, -0.0005932000000000, -0.0005336000000000 ] - [ 0.0007436300000000, -0.0004452100000000, -0.0006355800000000 ] - [ 0.0001438700000000, -0.0005017700000000, 0.0001095800000000 ] - [ -0.0002790500000000, 0.0009367900000000, -0.0001843600000000 ] - [ 0.0003695300000000, 0.0009131000000000, -0.0005064100000000 ] - [ 0.0002480800000000, 0.0000350300000000, 0.0003279800000000 ] - [ -0.0003338400000000, -0.0006771600000000, 0.0003570800000000 ] - [ -0.0008032300000000, -0.0006354500000000, -0.0005362400000000 ] - [ -0.0005218300000000, -0.0005541500000000, -0.0003720600000000 ] - [ -0.0005036100000000, -0.0004964100000000, -0.0004597100000000 ] - [ -0.0005759100000000, 0.0003672400000000, 0.0001480400000000 ] - [ -0.0004291400000000, -0.0001986900000000, 0.0001631900000000 ] - [ -0.0008358900000000, 0.0001096500000000, 0.0001353900000000 ] - [ 0.0006929100000000, 0.0002405800000000, -0.0001124500000000 ] - [ -0.0000464100000000, -0.0009099400000000, -0.0001424900000000 ] - [ 0.0002415300000000, 0.0001430100000000, 0.0002521100000000 ] - [ -0.0435884200000000, 0.0029952100000000, 0.0093997000000000 ] - [ -0.0008307700000000, -0.0003642100000000, -0.0010683600000000 ] - [ -0.0002292600000000, -0.0000512500000000, 0.0001696100000000 ] - [ -0.0003267400000000, -0.0003202300000000, -0.0000511300000000 ] - [ -0.0001064900000000, -0.0001322500000000, -0.0003436600000000 ] - [ 0.0000691600000000, -0.0001209500000000, -0.0000463500000000 ] - [ 0.0005518000000000, 0.0001187500000000, 0.0006410100000000 ] - [ 0.0008361500000000, -0.0002724000000000, 0.0011649600000000 ] - [ 0.0002748600000000, -0.0004087200000000, -0.0004569600000000 ] - [ -0.0003889900000000, 0.0001446800000000, 0.0004033800000000 ] - [ -0.0004891200000000, 0.0000480100000000, -0.0002982100000000 ] - [ 0.0011943900000000, 0.0008343100000000, 0.0004504900000000 ] - [ 0.0005046000000000, -0.0006056600000000, 0.0007138700000000 ] - [ 0.0005701800000000, -0.0002486300000000, 0.0007048000000000 ] - [ -0.0004007300000000, 0.0005777800000000, -0.0000074000000000 ] - [ -0.0000079600000000, -0.0005721200000000, 0.0001309500000000 ] - [ -0.0003886100000000, -0.0000107000000000, -0.0002925800000000 ] - [ -0.0000131100000000, 0.0001852900000000, -0.0002459700000000 ] - [ -0.0004508000000000, -0.0006412300000000, 0.0002777300000000 ] - [ 0.0002547800000000, 0.0002324000000000, 0.0003306200000000 ] - [ 0.0000130500000000, 0.0000797000000000, 0.0002576200000000 ] - [ -0.0002034800000000, 0.0001677800000000, 0.0000174300000000 ] - [ -0.0002069200000000, 0.0000127900000000, 0.0000682000000000 ] - [ 0.0000301300000000, 0.0002982900000000, -0.0006696400000000 ] - [ -0.0002967900000000, 0.0003851500000000, -0.0005988100000000 ] - [ -0.0000063700000000, 0.0005209900000000, 0.0000093900000000 ] - [ -0.0007115900000000, 0.0001299400000000, 0.0000962400000000 ] - [ 0.0002142800000000, -0.0002507700000000, 0.0005315500000000 ] - [ -0.0001881500000000, 0.0008035800000000, -0.0008632100000000 ] - [ -0.0002020400000000, 0.0005698200000000, 0.0005280500000000 ] - [ 0.0000448000000000, -0.0001760800000000, -0.0006705700000000 ] - [ -0.0005805700000000, -0.0004894100000000, -0.0003477800000000 ] - [ 0.0003233900000000, -0.0003407000000000, 0.0001954000000000 ] - [ -0.0000782600000000, 0.0004569600000000, -0.0001209300000000 ] - [ -0.0019244600000000, 0.0065779600000000, -0.0038129100000000 ] - [ 0.0005691400000000, 0.0004540300000000, 0.0008009500000000 ] - [ -0.0003316200000000, -0.0009403100000000, -0.0000660200000000 ] - [ -0.0003099400000000, 0.0004339800000000, 0.0007354100000000 ] - [ 0.0002771700000000, 0.0002803300000000, 0.0002554700000000 ] - [ 0.0006353200000000, 0.0007482000000000, -0.0007844600000000 ] - [ 0.0001609900000000, 0.0000450700000000, -0.0002968600000000 ] - [ 0.0003576400000000, 0.0007901300000000, -0.0009445300000000 ] - [ -0.0001431300000000, -0.0002627000000000, 0.0002935100000000 ] - [ 0.0003916000000000, -0.0000237700000000, -0.0003186100000000 ] - [ -0.0003959600000000, 0.0004785600000000, -0.0002750100000000 ] - [ -0.0005058400000000, 0.0003288000000000, -0.0006765500000000 ] - [ -0.0020666500000000, 0.0001773500000000, -0.0030838900000000 ] - [ 0.0000392900000000, -0.0002599500000000, 0.0009466600000000 ] - [ 0.0002589300000000, 0.0007119000000000, 0.0003162700000000 ] - [ 0.0001110000000000, 0.0000700300000000, 0.0000699000000000 ] - [ -0.0007286900000000, 0.0008798700000000, 0.0001499000000000 ] - [ -0.0003526400000000, -0.0001511600000000, 0.0006522500000000 ] - [ 0.0002178000000000, -0.0003934400000000, 0.0001467400000000 ] - [ 0.0001902600000000, 0.0006974500000000, -0.0006083800000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000165400000000, -0.0001924100000000, 0.0001237100000000 ] - [ 0.0001851000000000, 0.0000204900000000, -0.0002762200000000 ] - [ 0.0000873400000000, 0.0002026800000000, 0.0003604800000000 ] - [ 0.0002630200000000, 0.0002596800000000, 0.0000313700000000 ] - [ -0.0000707100000000, 0.0001119700000000, 0.0000818600000000 ] - [ -0.0000164400000000, -0.0000275600000000, 0.0000885800000000 ] - [ 0.0006628100000000, 0.0010330000000000, 0.0000071700000000 ] - [ 0.0000222900000000, 0.0000897500000000, 0.0000818800000000 ] - [ 0.0000150000000000, 0.0000093800000000, -0.0002162500000000 ] - [ 0.0006976200000000, 0.0040426300000000, 0.0008910800000000 ] - [ -0.0002688600000000, -0.0000358200000000, -0.0001685700000000 ] - [ -0.0000265400000000, -0.0001219800000000, -0.0002194100000000 ] - [ 0.0000078000000000, -0.0003797800000000, 0.0001857200000000 ] - [ -0.0002163000000000, -0.0000361500000000, 0.0002070200000000 ] - [ 0.0002768800000000, 0.0000794000000000, -0.0001903300000000 ] - [ 0.0001177500000000, 0.0001169600000000, 0.0001601700000000 ] - [ 0.0001115600000000, -0.0001101000000000, 0.0000579200000000 ] - [ -0.0009866900000000, -0.0003731700000000, 0.0001594500000000 ] - [ -0.0002234200000000, -0.0001206700000000, 0.0000309700000000 ] - [ 0.0000406200000000, 0.0003459500000000, -0.0000612400000000 ] - [ -0.0000459800000000, -0.0001328800000000, -0.0000319700000000 ] - [ -0.0001481300000000, -0.0000505000000000, -0.0001595500000000 ] - [ 0.0003711500000000, -0.0002471600000000, -0.0002732400000000 ] - [ 0.0000035900000000, 0.0000221200000000, -0.0000211300000000 ] - [ -0.0000546200000000, 0.0003410400000000, -0.0005009000000000 ] - [ -0.0005326000000000, -0.0004978600000000, -0.0007549900000000 ] - [ -0.0000431600000000, -0.0001831900000000, 0.0003949500000000 ] - [ 0.0001586200000000, -0.0006756100000000, 0.0008243900000000 ] - [ -0.0002553100000000, -0.0000593300000000, 0.0008138700000000 ] - [ 0.0108846900000000, -0.0417212300000000, -0.0008126300000000 ] - [ 0.0012141300000000, 0.0008693100000000, 0.0001640700000000 ] - [ 0.0001846300000000, 0.0004890000000000, 0.0000978600000000 ] - [ -0.0004493300000000, -0.0005181500000000, -0.0006319700000000 ] - [ -0.0003938400000000, -0.0005985300000000, 0.0003598700000000 ] - [ 0.0001850400000000, 0.0000063300000000, 0.0002260600000000 ] - [ -0.0005086200000000, -0.0002383800000000, -0.0004988300000000 ] - [ -0.0002359500000000, -0.0001655900000000, -0.0005395300000000 ] - [ 0.0005503400000000, -0.0003525200000000, -0.0003933800000000 ] - [ 0.0001456600000000, -0.0005258900000000, 0.0003645300000000 ] - [ -0.0001406900000000, 0.0001920500000000, -0.0000017600000000 ] - [ -0.0004831100000000, -0.0004696800000000, -0.0000662600000000 ] - [ -0.0001629600000000, -0.0005127300000000, -0.0001802900000000 ] - [ -0.0004081400000000, -0.0004348800000000, 0.0003617200000000 ] - [ -0.0003420600000000, 0.0001750800000000, 0.0006100000000000 ] - [ 0.0002624400000000, 0.0003614500000000, -0.0007603900000000 ] - [ -0.0009009500000000, 0.0001594300000000, -0.0008064300000000 ] - [ -0.0001260700000000, -0.0002384600000000, -0.0001655300000000 ] - [ -0.0008540800000000, 0.0001568000000000, 0.0014503400000000 ] - [ 0.0010676200000000, 0.0008355900000000, 0.0005865900000000 ] - [ -0.0005987500000000, 0.0005320300000000, 0.0000040800000000 ] - [ -0.0004413700000000, -0.0006063400000000, 0.0000451900000000 ] - [ -0.0007140700000000, 0.0003592000000000, -0.0006452000000000 ] - [ 0.0000170200000000, -0.0002680600000000, 0.0000225200000000 ] - [ 0.0000614000000000, 0.0007792100000000, -0.0004644700000000 ] - [ -0.0001205800000000, 0.0002772600000000, 0.0008569200000000 ] - [ 0.0013364900000000, 0.0002747800000000, -0.0011120900000000 ] - [ 0.0007652100000000, -0.0003807700000000, 0.0001522000000000 ] - [ -0.0000166800000000, 0.0000367700000000, 0.0002772800000000 ] - [ 0.0001695800000000, 0.0002118000000000, 0.0002956400000000 ] - [ 0.0007428000000000, -0.0003127000000000, 0.0002717700000000 ] - [ -0.0001236800000000, -0.0002204400000000, -0.0001205400000000 ] - [ 0.0015671100000000, 0.0011973500000000, 0.0000737800000000 ] - [ -0.0004162500000000, 0.0007277400000000, 0.0009476900000000 ] - [ -0.0003213200000000, 0.0000552200000000, -0.0008565900000000 ] - [ -0.0003652400000000, -0.0002863400000000, -0.0010989400000000 ] - [ -0.0001106600000000, 0.0002031400000000, -0.0002755300000000 ] - [ -0.0000590900000000, -0.0000136100000000, 0.0002374300000000 ] - [ 0.0003597900000000, -0.0005118000000000, 0.0008995600000000 ] - [ -0.0001395900000000, 0.0000296500000000, 0.0002184200000000 ] - [ 0.0003211300000000, -0.0007060800000000, -0.0007173200000000 ] - [ -0.0047705900000000, 0.0001057800000000, -0.0001459300000000 ] - [ 0.0004823100000000, -0.0012648900000000, 0.0008432400000000 ] - [ 0.0001929100000000, 0.0011054600000000, 0.0004813200000000 ] - [ -0.0011799000000000, 0.0007559900000000, -0.0005833600000000 ] - [ -0.0001131900000000, -0.0001695200000000, -0.0006564800000000 ] - [ -0.0000601800000000, -0.0003529400000000, -0.0002174000000000 ] - [ 0.0006806500000000, 0.0002227800000000, 0.0004196800000000 ] - [ -0.0011052900000000, -0.0001930000000000, -0.0010110900000000 ] - [ -0.0007134900000000, -0.0000615800000000, -0.0000330100000000 ] - [ 0.0007913700000000, 0.0006506300000000, 0.0005981400000000 ] - [ -0.0004417700000000, -0.0004509700000000, -0.0001890400000000 ] - [ -0.0004206000000000, -0.0007125700000000, -0.0002206500000000 ] - [ -0.0001650100000000, -0.0006261400000000, 0.0002960400000000 ] - [ -0.0002820300000000, -0.0005725800000000, -0.0004495600000000 ] - [ -0.0007861900000000, 0.0005335500000000, -0.0001584500000000 ] - [ -0.0000187800000000, 0.0000241800000000, 0.0001636400000000 ] - [ 0.0006376000000000, 0.0005941300000000, 0.0006736800000000 ] - [ -0.0000821100000000, 0.0005432600000000, 0.0001699600000000 ] - [ -0.0001899500000000, 0.0001883700000000, 0.0011920400000000 ] - [ 0.0007541900000000, 0.0003113900000000, -0.0004813000000000 ] - [ 0.0006272500000000, -0.0009532500000000, -0.0003341900000000 ] - [ -0.0009093300000000, 0.0004038700000000, -0.0000627400000000 ] - [ -0.0008772500000000, -0.0003840000000000, -0.0002991000000000 ] - [ 0.0006984200000000, -0.0007645900000000, -0.0001275500000000 ] - [ -0.0004253100000000, 0.0005396600000000, -0.0006182300000000 ] - [ -0.0003647400000000, 0.0004594700000000, 0.0006175500000000 ] - [ 0.0001188900000000, 0.0005557700000000, -0.0004911200000000 ] - [ 0.0001734500000000, 0.0002032200000000, 0.0002825700000000 ] - [ -0.0002074400000000, -0.0001557800000000, 0.0004579200000000 ] - [ 0.0004083800000000, -0.0002120500000000, -0.0001757800000000 ] - [ 0.0004443200000000, -0.0005162600000000, -0.0004815300000000 ] - [ -0.0007087400000000, 0.0001903700000000, -0.0001444500000000 ] - [ 0.0001929300000000, -0.0005699100000000, 0.0000533400000000 ] - [ -0.0006246400000000, 0.0004052500000000, 0.0004958600000000 ] - [ -0.0057649700000000, 0.0267555400000000, -0.0154102200000000 ] - [ -0.0004613600000000, 0.0002919100000000, -0.0004546800000000 ] - [ 0.0002894300000000, -0.0001243400000000, -0.0003216400000000 ] - [ -0.0000279700000000, -0.0000089600000000, -0.0003557200000000 ] - [ -0.0001558300000000, 0.0001388700000000, -0.0005340900000000 ] - [ 0.0004150200000000, -0.0015120900000000, 0.0005073200000000 ] - [ 0.0000912400000000, -0.0007882100000000, 0.0005011800000000 ] - [ 0.0005226500000000, -0.0004859200000000, 0.0004046500000000 ] - [ 0.0002591000000000, -0.0008944400000000, -0.0002750600000000 ] - [ 0.0002089500000000, 0.0008970800000000, 0.0005617600000000 ] - [ -0.0000133300000000, 0.0000279500000000, -0.0007220800000000 ] - [ -0.0005150400000000, 0.0000771000000000, -0.0001402800000000 ] - [ 0.0003660700000000, 0.0104956800000000, 0.0152732400000000 ] - [ 0.0013002700000000, -0.0005795700000000, -0.0003942600000000 ] - [ -0.0006832100000000, 0.0006787200000000, 0.0005802900000000 ] - [ 0.0006680600000000, 0.0007229300000000, 0.0002920800000000 ] - [ 0.0001644600000000, 0.0005639500000000, 0.0005057900000000 ] - [ -0.0001610700000000, 0.0009706700000000, -0.0003481900000000 ] - [ -0.0000675700000000, 0.0001811500000000, 0.0007460300000000 ] - [ 0.0002911100000000, 0.0004809900000000, -0.0002827900000000 ]- atom: 30 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000176500000000, -0.0001195700000000, 0.0001897700000000 ] - [ 0.0001265200000000, -0.0000222000000000, -0.0000304400000000 ] - [ -0.0000896300000000, 0.0001114800000000, -0.0000510600000000 ] - [ 0.0000517500000000, 0.0000510800000000, -0.0000316000000000 ] - [ -0.0002419100000000, 0.0002004800000000, -0.0000813400000000 ] - [ 0.0000178700000000, 0.0000266500000000, -0.0000869300000000 ] - [ -0.0005346200000000, -0.0009139600000000, -0.0001628300000000 ] - [ 0.0001347800000000, -0.0002488400000000, -0.0002308300000000 ] - [ -0.0001638200000000, 0.0001429400000000, 0.0000684000000000 ] - [ -0.0006725800000000, -0.0038931600000000, -0.0008608700000000 ] - [ -0.0000465300000000, 0.0000314500000000, -0.0001456600000000 ] - [ 0.0000267200000000, -0.0001915400000000, -0.0000960200000000 ] - [ -0.0001601000000000, 0.0002284600000000, -0.0000335700000000 ] - [ -0.0000970800000000, 0.0000356300000000, 0.0001069600000000 ] - [ -0.0001314800000000, 0.0000742100000000, 0.0003439500000000 ] - [ -0.0001210000000000, -0.0001218100000000, -0.0001676200000000 ] - [ -0.0002641500000000, 0.0002602500000000, 0.0000958700000000 ] - [ 0.0013122300000000, 0.0003698100000000, 0.0001508900000000 ] - [ 0.0003819300000000, -0.0000275800000000, 0.0001232000000000 ] - [ -0.0000410200000000, -0.0003420700000000, 0.0000641100000000 ] - [ -0.0002715900000000, -0.0001845400000000, 0.0000327500000000 ] - [ -0.0000025100000000, -0.0001038800000000, 0.0000102000000000 ] - [ -0.0000570400000000, -0.0000649700000000, 0.0002754400000000 ] - [ -0.0000038000000000, 0.0002937400000000, -0.0002966400000000 ] - [ -0.0002238300000000, -0.0000591700000000, 0.0002283800000000 ] - [ 0.0001859400000000, -0.0007506200000000, -0.0000772200000000 ] - [ -0.0012161100000000, -0.0001609600000000, 0.0004401800000000 ] - [ 0.0001208400000000, 0.0003949200000000, -0.0005449100000000 ] - [ -0.0001323500000000, 0.0000611600000000, 0.0001374100000000 ] - [ -0.0119222900000000, 0.0420619700000000, 0.0011638000000000 ] - [ -0.0006392400000000, -0.0006578400000000, 0.0005705700000000 ] - [ 0.0001039000000000, -0.0007871900000000, -0.0003978000000000 ] - [ -0.0002886700000000, 0.0003062700000000, 0.0000575500000000 ] - [ 0.0000983700000000, 0.0003084200000000, -0.0000680000000000 ] - [ -0.0001881100000000, -0.0003910300000000, -0.0006105200000000 ] - [ -0.0000561000000000, -0.0004962000000000, 0.0002871600000000 ] - [ -0.0003597700000000, 0.0003775000000000, -0.0001917600000000 ] - [ 0.0006894700000000, -0.0000155000000000, -0.0004589100000000 ] - [ 0.0000631100000000, -0.0000664400000000, 0.0003772200000000 ] - [ -0.0000610900000000, 0.0003815400000000, 0.0007477700000000 ] - [ -0.0007604700000000, -0.0003652200000000, -0.0002921600000000 ] - [ 0.0001583600000000, 0.0008924500000000, 0.0005644500000000 ] - [ -0.0000374900000000, -0.0000007300000000, -0.0007886400000000 ] - [ -0.0004902200000000, 0.0001699900000000, 0.0006385700000000 ] - [ 0.0005775400000000, 0.0008778100000000, 0.0011328800000000 ] - [ 0.0005320400000000, -0.0001888500000000, 0.0011882500000000 ] - [ 0.0001284100000000, 0.0006361900000000, 0.0011106600000000 ] - [ 0.0006474400000000, -0.0008965600000000, -0.0008786000000000 ] - [ -0.0001183700000000, -0.0008159500000000, -0.0002022000000000 ] - [ -0.0006423400000000, 0.0003142400000000, 0.0003431300000000 ] - [ -0.0003871200000000, -0.0006401900000000, 0.0003145100000000 ] - [ 0.0005184000000000, 0.0003769200000000, 0.0000665300000000 ] - [ 0.0003816900000000, 0.0002750000000000, -0.0009787400000000 ] - [ 0.0002405900000000, -0.0004971600000000, 0.0001680200000000 ] - [ 0.0005038800000000, -0.0002835900000000, -0.0005062600000000 ] - [ -0.0004964600000000, 0.0000745600000000, -0.0001056700000000 ] - [ 0.0004777600000000, -0.0004585300000000, 0.0001998200000000 ] - [ -0.0003839400000000, 0.0009198800000000, -0.0002810000000000 ] - [ 0.0010909800000000, 0.0006357200000000, -0.0006697200000000 ] - [ 0.0000894700000000, -0.0000474700000000, 0.0009836400000000 ] - [ -0.0002537300000000, -0.0007253600000000, 0.0001155100000000 ] - [ -0.0013680900000000, -0.0006202200000000, -0.0007957900000000 ] - [ -0.0003124800000000, -0.0005182500000000, -0.0003657000000000 ] - [ -0.0005228600000000, -0.0004169900000000, -0.0003747800000000 ] - [ -0.0000281000000000, 0.0002907500000000, 0.0001642800000000 ] - [ -0.0002707400000000, -0.0002198100000000, -0.0000996400000000 ] - [ -0.0009142200000000, 0.0000033200000000, 0.0001551700000000 ] - [ 0.0003806300000000, 0.0003131600000000, -0.0003395100000000 ] - [ 0.0001202300000000, -0.0009993100000000, -0.0006180800000000 ] - [ 0.0004196700000000, 0.0001312800000000, 0.0005131300000000 ] - [ 0.0045248000000000, -0.0005102700000000, 0.0001274300000000 ] - [ -0.0012300300000000, 0.0007179400000000, -0.0006572200000000 ] - [ 0.0002473000000000, -0.0006656100000000, -0.0000604700000000 ] - [ 0.0002426500000000, -0.0007647700000000, 0.0001927800000000 ] - [ 0.0001048400000000, -0.0002037000000000, -0.0002806700000000 ] - [ 0.0004910700000000, -0.0000727000000000, -0.0002254100000000 ] - [ 0.0005713200000000, 0.0001346200000000, 0.0004184000000000 ] - [ 0.0007041600000000, -0.0002263200000000, 0.0013944500000000 ] - [ 0.0004283800000000, -0.0002364700000000, -0.0002605600000000 ] - [ -0.0004375100000000, 0.0001931900000000, 0.0006461800000000 ] - [ 0.0004374000000000, 0.0000690200000000, 0.0005807300000000 ] - [ 0.0008031000000000, 0.0007269500000000, -0.0001614300000000 ] - [ 0.0005168400000000, -0.0006106800000000, 0.0005470200000000 ] - [ 0.0008964200000000, -0.0001553300000000, 0.0006882600000000 ] - [ -0.0000449500000000, 0.0007056800000000, -0.0001931600000000 ] - [ 0.0004022000000000, -0.0003860400000000, -0.0001744800000000 ] - [ -0.0010337000000000, -0.0002366500000000, -0.0006766800000000 ] - [ 0.0000915700000000, 0.0004045900000000, -0.0005487200000000 ] - [ -0.0001540500000000, -0.0010325100000000, 0.0000403100000000 ] - [ 0.0001974400000000, 0.0000766300000000, 0.0004823900000000 ] - [ -0.0002338600000000, 0.0000026800000000, 0.0003298500000000 ] - [ -0.0000306300000000, -0.0000227100000000, 0.0000629300000000 ] - [ -0.0000790500000000, -0.0000055200000000, 0.0002968800000000 ] - [ -0.0001066500000000, 0.0005544500000000, -0.0006058400000000 ] - [ 0.0000755600000000, 0.0002908000000000, -0.0006435300000000 ] - [ -0.0000659600000000, -0.0000167200000000, -0.0001807900000000 ] - [ -0.0005591000000000, -0.0001199300000000, 0.0000492700000000 ] - [ 0.0002074000000000, -0.0002040700000000, 0.0006603700000000 ] - [ -0.0005264700000000, 0.0007617300000000, -0.0006828700000000 ] - [ -0.0001303500000000, 0.0005041300000000, 0.0004582400000000 ] - [ -0.0000932900000000, -0.0003172800000000, -0.0007680600000000 ] - [ 0.0005014400000000, -0.0007681400000000, -0.0005892600000000 ] - [ 0.0002446500000000, 0.0001277400000000, 0.0003836700000000 ] - [ 0.0000352900000000, 0.0003221000000000, -0.0002883100000000 ] - [ 0.0069509200000000, -0.0277663300000000, 0.0159825600000000 ] - [ 0.0006801400000000, 0.0004510600000000, 0.0010504400000000 ] - [ -0.0000897500000000, -0.0006214000000000, -0.0002565800000000 ] - [ -0.0002602500000000, 0.0002936800000000, 0.0006463400000000 ] - [ 0.0005351300000000, 0.0002419700000000, 0.0005444300000000 ] - [ 0.0004273700000000, 0.0002626500000000, -0.0008457800000000 ] - [ 0.0004717100000000, 0.0015284700000000, -0.0006911900000000 ] - [ 0.0002184200000000, 0.0006815500000000, -0.0009801000000000 ] - [ -0.0002586500000000, -0.0000462900000000, 0.0006743200000000 ] - [ 0.0001871100000000, 0.0000473400000000, -0.0005512300000000 ] - [ 0.0000032900000000, 0.0003566800000000, -0.0002341900000000 ] - [ -0.0007282700000000, 0.0002937000000000, -0.0007106100000000 ] - [ 0.0000923500000000, -0.0100555500000000, -0.0158934300000000 ] - [ -0.0003632800000000, 0.0005984300000000, 0.0000017300000000 ] - [ 0.0003293200000000, 0.0005593000000000, 0.0002707200000000 ] - [ 0.0000608000000000, -0.0001453400000000, -0.0000887500000000 ] - [ -0.0001670400000000, 0.0003637000000000, -0.0001100700000000 ] - [ 0.0001709100000000, -0.0005883800000000, -0.0000212500000000 ] - [ 0.0000644100000000, -0.0005798500000000, 0.0001898700000000 ] - [ 0.0000520700000000, 0.0007718100000000, -0.0005481100000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000201000000000, -0.0000820600000000, 0.0001281100000000 ] - [ 0.0001660500000000, 0.0000366300000000, -0.0001965900000000 ] - [ -0.0000100900000000, 0.0001923300000000, 0.0001192700000000 ] - [ 0.0001360100000000, 0.0001894500000000, 0.0000124300000000 ] - [ -0.0000524900000000, 0.0001313300000000, 0.0000152300000000 ] - [ -0.0001071200000000, -0.0000686600000000, 0.0000386400000000 ] - [ 0.0001072300000000, 0.0003989700000000, -0.0001356000000000 ] - [ 0.0000586300000000, 0.0000230500000000, -0.0000369300000000 ] - [ 0.0000139500000000, 0.0001435800000000, -0.0001109500000000 ] - [ 0.0001877000000000, 0.0006050300000000, -0.0002244600000000 ] - [ -0.0001737400000000, -0.0000025200000000, -0.0002102900000000 ] - [ -0.0000482300000000, -0.0002021100000000, -0.0002614400000000 ] - [ -0.0001136200000000, -0.0000707700000000, 0.0003280100000000 ] - [ -0.0001128300000000, -0.0000456800000000, 0.0001916300000000 ] - [ 0.0001470100000000, 0.0000799200000000, 0.0001023600000000 ] - [ -0.0000064700000000, 0.0001194900000000, 0.0000595400000000 ] - [ -0.0000822600000000, 0.0000989800000000, 0.0000491500000000 ] - [ -0.0005501300000000, 0.0001131000000000, -0.0003695600000000 ] - [ 0.0001355600000000, -0.0002330400000000, 0.0000614600000000 ] - [ 0.0000505000000000, -0.0000406000000000, 0.0000652700000000 ] - [ -0.0001294600000000, -0.0001880600000000, -0.0000066600000000 ] - [ -0.0000550600000000, -0.0000933900000000, 0.0000106700000000 ] - [ 0.0001120800000000, -0.0002199800000000, -0.0001766100000000 ] - [ -0.0000153800000000, 0.0001574100000000, -0.0001188300000000 ] - [ -0.0004072300000000, 0.0004319900000000, -0.0002964300000000 ] - [ -0.0002915400000000, -0.0007557100000000, -0.0004712800000000 ] - [ -0.0004350400000000, -0.0000714700000000, 0.0004851600000000 ] - [ -0.0001350600000000, -0.0004065700000000, -0.0004796900000000 ] - [ -0.0003852000000000, 0.0001641800000000, 0.0004761300000000 ] - [ 0.0037718600000000, -0.0005626400000000, -0.0492432000000000 ] - [ 0.0004015500000000, 0.0003030200000000, 0.0002761700000000 ] - [ 0.0002298000000000, 0.0000400300000000, -0.0002693300000000 ] - [ -0.0004443300000000, -0.0001129300000000, -0.0006171500000000 ] - [ -0.0002339500000000, -0.0001916000000000, 0.0001865800000000 ] - [ 0.0001300500000000, -0.0001477000000000, -0.0002382300000000 ] - [ -0.0003790200000000, -0.0004926300000000, -0.0000617200000000 ] - [ -0.0002055600000000, -0.0000652800000000, -0.0002248500000000 ] - [ 0.0007249100000000, 0.0000133600000000, -0.0000430200000000 ] - [ 0.0004831800000000, -0.0003141100000000, 0.0001880800000000 ] - [ -0.0001133600000000, 0.0001717400000000, 0.0001882900000000 ] - [ -0.0005856600000000, -0.0002681100000000, -0.0002983300000000 ] - [ 0.0002248100000000, 0.0004315700000000, -0.0005332400000000 ] - [ 0.0000090400000000, -0.0004422700000000, -0.0003076700000000 ] - [ -0.0004499800000000, 0.0000461000000000, 0.0004432900000000 ] - [ 0.0006299900000000, 0.0009828600000000, 0.0005459900000000 ] - [ 0.0002272800000000, 0.0002261300000000, -0.0000732500000000 ] - [ 0.0000283100000000, 0.0000808000000000, 0.0004020200000000 ] - [ -0.0009540600000000, -0.0002826700000000, 0.0007496500000000 ] - [ 0.0005037500000000, -0.0003195100000000, 0.0007013000000000 ] - [ -0.0008143100000000, 0.0001656000000000, 0.0003524900000000 ] - [ -0.0003768100000000, -0.0008388700000000, 0.0002655300000000 ] - [ -0.0001560100000000, 0.0003175900000000, -0.0001671700000000 ] - [ -0.0000407300000000, -0.0000069900000000, -0.0004233400000000 ] - [ 0.0002791100000000, -0.0001694700000000, -0.0003321200000000 ] - [ -0.0001360400000000, 0.0004486600000000, 0.0005770800000000 ] - [ 0.0005553700000000, -0.0001934200000000, -0.0004937700000000 ] - [ 0.0003733600000000, -0.0003252400000000, 0.0002282200000000 ] - [ -0.0000076900000000, 0.0007086000000000, 0.0001101600000000 ] - [ 0.0004955500000000, 0.0003425100000000, 0.0000383200000000 ] - [ 0.0003337800000000, -0.0004454600000000, 0.0009045100000000 ] - [ 0.0000060100000000, -0.0003731900000000, 0.0001195000000000 ] - [ 0.0005307600000000, 0.0004575900000000, 0.0005761000000000 ] - [ -0.0004748800000000, 0.0000565200000000, 0.0004500100000000 ] - [ -0.0005815100000000, -0.0000347500000000, -0.0006582900000000 ] - [ 0.0000491300000000, -0.0001475200000000, -0.0003566200000000 ] - [ -0.0000854100000000, 0.0002036600000000, -0.0000979100000000 ] - [ -0.0004347600000000, -0.0000908500000000, 0.0004997900000000 ] - [ 0.0004437500000000, -0.0000262100000000, 0.0003913700000000 ] - [ -0.0000032600000000, -0.0004150100000000, -0.0002577700000000 ] - [ 0.0003202100000000, -0.0003659900000000, -0.0001129500000000 ] - [ -0.0090002200000000, -0.0008107300000000, 0.0046503700000000 ] - [ -0.0002974300000000, -0.0001862000000000, 0.0006167800000000 ] - [ 0.0003501700000000, 0.0000248800000000, 0.0004314700000000 ] - [ 0.0002941900000000, -0.0007044200000000, -0.0002739400000000 ] - [ -0.0002103300000000, -0.0003268100000000, -0.0003247200000000 ] - [ 0.0002911900000000, -0.0004401700000000, -0.0001581100000000 ] - [ 0.0008648900000000, 0.0002572500000000, 0.0003229200000000 ] - [ -0.0007216300000000, 0.0007472500000000, 0.0008076300000000 ] - [ -0.0002265000000000, -0.0000196200000000, -0.0001450300000000 ] - [ 0.0001833200000000, 0.0004932100000000, 0.0006908600000000 ] - [ -0.0000834200000000, -0.0004122100000000, -0.0002638500000000 ] - [ -0.0000887600000000, -0.0002646700000000, -0.0007760100000000 ] - [ 0.0000958700000000, -0.0005518200000000, 0.0004555500000000 ] - [ 0.0001743400000000, -0.0005115300000000, -0.0001024400000000 ] - [ -0.0004530600000000, 0.0009458500000000, -0.0001585700000000 ] - [ -0.0001197700000000, -0.0005897100000000, 0.0003749100000000 ] - [ 0.0002842500000000, 0.0008782500000000, 0.0000546100000000 ] - [ 0.0000096200000000, 0.0006030500000000, -0.0001557700000000 ] - [ -0.0002111800000000, -0.0003207700000000, 0.0007418100000000 ] - [ 0.0001944500000000, 0.0001280700000000, -0.0000458800000000 ] - [ 0.0002881800000000, -0.0011015500000000, -0.0002362700000000 ] - [ -0.0003704400000000, -0.0000478500000000, -0.0001666900000000 ] - [ -0.0006173800000000, -0.0000573000000000, 0.0002916900000000 ] - [ 0.0005916200000000, -0.0003443200000000, -0.0004305900000000 ] - [ -0.0001911600000000, 0.0003954100000000, -0.0002178600000000 ] - [ -0.0002970700000000, 0.0002986700000000, 0.0000825100000000 ] - [ 0.0001939900000000, 0.0005097000000000, -0.0003349500000000 ] - [ 0.0005442800000000, -0.0001930700000000, 0.0004714600000000 ] - [ -0.0002856400000000, 0.0003789700000000, -0.0001900700000000 ] - [ -0.0001173400000000, -0.0001403200000000, 0.0000834600000000 ] - [ 0.0001939700000000, -0.0005775800000000, -0.0002144500000000 ] - [ -0.0003288300000000, -0.0002787500000000, -0.0005418700000000 ] - [ 0.0000467100000000, -0.0004008000000000, 0.0001260900000000 ] - [ -0.0001348000000000, 0.0004927300000000, 0.0002288600000000 ] - [ 0.0032601300000000, -0.0169517600000000, 0.0143480300000000 ] - [ 0.0002687600000000, 0.0002856700000000, 0.0001150000000000 ] - [ -0.0001964500000000, -0.0000913200000000, -0.0000387500000000 ] - [ -0.0002958700000000, 0.0000664100000000, 0.0001669400000000 ] - [ -0.0005628100000000, 0.0009909100000000, -0.0001703500000000 ] - [ 0.0003018200000000, -0.0018050400000000, -0.0006153400000000 ] - [ -0.0000374600000000, 0.0015380400000000, -0.0012555200000000 ] - [ 0.0009866500000000, -0.0000462400000000, -0.0002798600000000 ] - [ -0.0000859500000000, -0.0006661100000000, 0.0000754400000000 ] - [ 0.0001157000000000, 0.0005866100000000, -0.0000332600000000 ] - [ -0.0003321500000000, 0.0002234800000000, -0.0003737400000000 ] - [ -0.0006723200000000, 0.0002492000000000, -0.0003662500000000 ] - [ 0.0039023900000000, 0.0163653000000000, 0.0313367500000000 ] - [ -0.0003647600000000, 0.0001296200000000, -0.0004402100000000 ] - [ -0.0003068800000000, 0.0008415300000000, 0.0001977300000000 ] - [ 0.0000872200000000, 0.0008676900000000, 0.0003518900000000 ] - [ 0.0008118300000000, -0.0002226100000000, -0.0008896500000000 ] - [ -0.0002644500000000, 0.0005729100000000, -0.0001270400000000 ] - [ 0.0000022800000000, -0.0001230400000000, 0.0006374900000000 ] - [ 0.0002381300000000, 0.0005469100000000, -0.0007654600000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000198600000000, -0.0002322200000000, 0.0001868500000000 ] - [ 0.0001488000000000, -0.0000371700000000, -0.0001196900000000 ] - [ 0.0000069600000000, 0.0001217100000000, 0.0001941200000000 ] - [ 0.0001773600000000, 0.0001239900000000, -0.0000137700000000 ] - [ -0.0002651000000000, 0.0001850700000000, -0.0000157000000000 ] - [ 0.0001113000000000, 0.0000716000000000, -0.0000404000000000 ] - [ 0.0000413500000000, -0.0002532600000000, -0.0000146400000000 ] - [ 0.0000911700000000, -0.0001733900000000, -0.0001152500000000 ] - [ -0.0001652300000000, 0.0000058600000000, -0.0000406500000000 ] - [ -0.0001935100000000, -0.0006233300000000, 0.0002145500000000 ] - [ -0.0001406800000000, 0.0000016400000000, -0.0001050800000000 ] - [ 0.0000473400000000, -0.0001101900000000, -0.0000546500000000 ] - [ -0.0000367800000000, -0.0000799900000000, -0.0001805900000000 ] - [ -0.0002017400000000, 0.0000461500000000, 0.0001198200000000 ] - [ -0.0000010300000000, 0.0000726100000000, 0.0000492200000000 ] - [ 0.0000059000000000, -0.0001219600000000, -0.0000611500000000 ] - [ -0.0000679300000000, 0.0000519900000000, 0.0001016700000000 ] - [ 0.0008591900000000, -0.0001138200000000, 0.0006853600000000 ] - [ 0.0000135000000000, 0.0000827200000000, 0.0000877800000000 ] - [ -0.0000511900000000, 0.0000433300000000, -0.0000648000000000 ] - [ -0.0001857000000000, -0.0001267900000000, 0.0000052400000000 ] - [ -0.0000968600000000, -0.0000590100000000, -0.0001633800000000 ] - [ 0.0002005300000000, -0.0000953600000000, 0.0001775200000000 ] - [ 0.0000145000000000, 0.0001587100000000, -0.0001973000000000 ] - [ 0.0001188900000000, -0.0001487600000000, 0.0000144600000000 ] - [ -0.0000680800000000, -0.0004877600000000, -0.0003630300000000 ] - [ -0.0008128400000000, -0.0002871500000000, 0.0003491500000000 ] - [ 0.0004125600000000, 0.0001217300000000, 0.0007600700000000 ] - [ 0.0000024700000000, -0.0001558900000000, 0.0004792900000000 ] - [ -0.0042702000000000, 0.0014151800000000, 0.0510740600000000 ] - [ 0.0001747100000000, -0.0001026500000000, 0.0004607500000000 ] - [ 0.0000561500000000, -0.0003278700000000, -0.0000190800000000 ] - [ -0.0002944300000000, -0.0000930900000000, 0.0000365400000000 ] - [ -0.0000665100000000, -0.0001018600000000, 0.0001070500000000 ] - [ -0.0001308700000000, -0.0002369300000000, -0.0001411700000000 ] - [ -0.0002039900000000, -0.0002439700000000, -0.0001432400000000 ] - [ -0.0003821300000000, 0.0002828100000000, -0.0005148100000000 ] - [ 0.0005148200000000, -0.0003689400000000, -0.0007898300000000 ] - [ -0.0002670500000000, -0.0002744300000000, 0.0005478100000000 ] - [ -0.0001017600000000, 0.0004132400000000, 0.0005480400000000 ] - [ -0.0006584500000000, -0.0005626800000000, -0.0000545100000000 ] - [ -0.0002297000000000, -0.0000586600000000, 0.0009099200000000 ] - [ -0.0004576400000000, -0.0000021000000000, -0.0001305100000000 ] - [ -0.0003882400000000, 0.0003067000000000, 0.0007978600000000 ] - [ 0.0002034700000000, 0.0002570100000000, -0.0001849100000000 ] - [ -0.0006052900000000, -0.0002331900000000, 0.0004590300000000 ] - [ -0.0000271300000000, 0.0003006900000000, 0.0005475800000000 ] - [ 0.0007577500000000, -0.0004467700000000, -0.0001819000000000 ] - [ 0.0004435300000000, 0.0003252700000000, -0.0003186900000000 ] - [ -0.0004297600000000, 0.0006736100000000, 0.0000075900000000 ] - [ -0.0004519400000000, -0.0004100100000000, 0.0000850200000000 ] - [ -0.0000576900000000, 0.0004165800000000, -0.0004234400000000 ] - [ 0.0004275900000000, 0.0000127900000000, -0.0005349200000000 ] - [ 0.0000229300000000, 0.0004641900000000, 0.0000374800000000 ] - [ 0.0005036800000000, -0.0004473500000000, -0.0002092300000000 ] - [ 0.0002806800000000, 0.0005362800000000, -0.0007474800000000 ] - [ 0.0008719400000000, -0.0005093200000000, 0.0001330000000000 ] - [ -0.0003881500000000, 0.0002455700000000, -0.0001222000000000 ] - [ 0.0007463700000000, 0.0004941100000000, -0.0003965600000000 ] - [ 0.0005066800000000, 0.0000909500000000, 0.0003383600000000 ] - [ -0.0003872300000000, -0.0005837700000000, -0.0001163500000000 ] - [ -0.0003382400000000, 0.0001134900000000, -0.0013223400000000 ] - [ -0.0002632600000000, 0.0001603400000000, 0.0001397500000000 ] - [ -0.0002557100000000, -0.0003252400000000, -0.0005823600000000 ] - [ -0.0004408700000000, 0.0001462000000000, -0.0005814200000000 ] - [ -0.0002785700000000, -0.0001967000000000, -0.0002826700000000 ] - [ -0.0005188900000000, 0.0000932000000000, -0.0001163900000000 ] - [ 0.0002927600000000, -0.0001863700000000, 0.0001921200000000 ] - [ 0.0000039600000000, -0.0005377800000000, -0.0001260000000000 ] - [ 0.0004186100000000, -0.0002134100000000, -0.0000943200000000 ] - [ 0.0086467200000000, 0.0004444200000000, -0.0047134900000000 ] - [ -0.0004619100000000, -0.0003875700000000, -0.0004324800000000 ] - [ 0.0000990600000000, 0.0004274300000000, -0.0000009300000000 ] - [ -0.0012539100000000, 0.0007219300000000, -0.0001267400000000 ] - [ 0.0002140700000000, -0.0000496500000000, -0.0006321600000000 ] - [ 0.0001564700000000, 0.0000037300000000, -0.0002966400000000 ] - [ 0.0003838600000000, 0.0001045800000000, 0.0005100800000000 ] - [ 0.0003172700000000, -0.0011850100000000, -0.0004040300000000 ] - [ -0.0000687700000000, -0.0002832700000000, -0.0001487200000000 ] - [ 0.0001787100000000, 0.0003407400000000, 0.0005556500000000 ] - [ 0.0000845900000000, 0.0000497000000000, 0.0006505400000000 ] - [ 0.0004577700000000, 0.0002581000000000, 0.0003944100000000 ] - [ 0.0002636900000000, -0.0006912700000000, 0.0003811100000000 ] - [ 0.0004144500000000, -0.0002277700000000, 0.0003192100000000 ] - [ -0.0003789700000000, 0.0003013700000000, -0.0002039600000000 ] - [ 0.0004876600000000, 0.0002154200000000, -0.0003773500000000 ] - [ -0.0006589900000000, -0.0005125200000000, -0.0000569800000000 ] - [ -0.0000083600000000, 0.0003439000000000, -0.0002240900000000 ] - [ -0.0001543600000000, -0.0005156100000000, 0.0005032600000000 ] - [ 0.0007571800000000, 0.0002530700000000, 0.0000454600000000 ] - [ 0.0000987100000000, 0.0001539400000000, 0.0002300700000000 ] - [ -0.0005804300000000, 0.0004291900000000, 0.0001707400000000 ] - [ -0.0003347900000000, -0.0003216600000000, -0.0002982400000000 ] - [ -0.0000111600000000, 0.0001343800000000, -0.0003109300000000 ] - [ -0.0001674900000000, 0.0004383900000000, -0.0010281000000000 ] - [ -0.0001481600000000, 0.0001489600000000, 0.0003735900000000 ] - [ -0.0006399700000000, -0.0000645100000000, -0.0001142400000000 ] - [ -0.0001614200000000, 0.0001889700000000, 0.0004848000000000 ] - [ -0.0004522900000000, 0.0002137200000000, -0.0000292100000000 ] - [ 0.0004060400000000, 0.0004371200000000, 0.0002017600000000 ] - [ 0.0001605900000000, -0.0002578100000000, -0.0010335800000000 ] - [ 0.0001142900000000, -0.0003131900000000, -0.0001931200000000 ] - [ 0.0003957500000000, -0.0000488000000000, 0.0003287900000000 ] - [ -0.0004498200000000, 0.0002437600000000, -0.0000249500000000 ] - [ -0.0022150900000000, 0.0161685900000000, -0.0141919800000000 ] - [ -0.0000495900000000, 0.0004522200000000, 0.0004769900000000 ] - [ 0.0004114800000000, -0.0006493500000000, -0.0005514900000000 ] - [ 0.0000098100000000, 0.0002150100000000, 0.0001247800000000 ] - [ 0.0009438900000000, -0.0006135600000000, 0.0001749100000000 ] - [ 0.0005406000000000, 0.0005515200000000, 0.0002597400000000 ] - [ 0.0006150200000000, -0.0008067600000000, 0.0010626600000000 ] - [ -0.0002462400000000, 0.0002590700000000, -0.0003029500000000 ] - [ 0.0000970700000000, -0.0002909600000000, 0.0003106500000000 ] - [ 0.0002704500000000, 0.0003661000000000, 0.0000358100000000 ] - [ 0.0003263200000000, 0.0001561400000000, -0.0005846900000000 ] - [ -0.0005712800000000, 0.0001138400000000, -0.0004746600000000 ] - [ -0.0035669400000000, -0.0165659400000000, -0.0328199200000000 ] - [ 0.0013096400000000, -0.0001476400000000, 0.0000569800000000 ] - [ -0.0000522400000000, 0.0004018300000000, 0.0006401200000000 ] - [ 0.0006447800000000, -0.0002776100000000, -0.0001409600000000 ] - [ -0.0008311400000000, 0.0011716400000000, 0.0012704600000000 ] - [ 0.0002669400000000, -0.0002005000000000, -0.0002430900000000 ] - [ -0.0000059000000000, -0.0002623600000000, 0.0003034900000000 ] - [ 0.0001191600000000, 0.0006984300000000, -0.0000690200000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001166800000000, -0.0001318900000000, 0.0000372300000000 ] - [ 0.0000182600000000, -0.0000321600000000, -0.0000896700000000 ] - [ -0.0000394300000000, 0.0001388000000000, 0.0001856400000000 ] - [ 0.0003481300000000, -0.0003092800000000, 0.0001479500000000 ] - [ -0.0001132000000000, 0.0001593600000000, 0.0000113000000000 ] - [ 0.0000946300000000, -0.0001054400000000, 0.0001736400000000 ] - [ -0.0000271800000000, 0.0000574200000000, -0.0002940200000000 ] - [ 0.0003088500000000, 0.0000292200000000, -0.0000330300000000 ] - [ -0.0000005800000000, -0.0000090300000000, -0.0002413700000000 ] - [ 0.0000952300000000, -0.0001144100000000, -0.0001000000000000 ] - [ -0.0002221200000000, 0.0000034600000000, -0.0002378100000000 ] - [ -0.0000181000000000, -0.0001259100000000, -0.0003132500000000 ] - [ -0.0001417800000000, 0.0001845900000000, 0.0002784900000000 ] - [ -0.0000796900000000, 0.0000563300000000, 0.0002692100000000 ] - [ -0.0005732400000000, 0.0020518300000000, -0.0002641500000000 ] - [ -0.0004059400000000, 0.0005795500000000, 0.0000659900000000 ] - [ -0.0001909400000000, -0.0003048800000000, -0.0000805800000000 ] - [ 0.0000501600000000, 0.0000357100000000, 0.0002684100000000 ] - [ 0.0000229000000000, -0.0001513700000000, 0.0001662500000000 ] - [ 0.0000970000000000, -0.0000973200000000, -0.0001115600000000 ] - [ -0.0002035600000000, -0.0002039800000000, 0.0000060800000000 ] - [ 0.0001691700000000, 0.0001152800000000, -0.0000849000000000 ] - [ 0.0001931400000000, -0.0001057100000000, -0.0000188800000000 ] - [ 0.0001264900000000, 0.0000188600000000, -0.0002585800000000 ] - [ -0.0007732900000000, 0.0010128800000000, 0.0000738200000000 ] - [ -0.0003558700000000, -0.0004968600000000, -0.0003113600000000 ] - [ -0.0002066000000000, -0.0003080200000000, 0.0003008500000000 ] - [ -0.0001144500000000, -0.0008121600000000, 0.0000357100000000 ] - [ 0.0000669900000000, 0.0001873000000000, 0.0005787900000000 ] - [ 0.0001597800000000, 0.0001010400000000, 0.0004050000000000 ] - [ 0.0006339400000000, 0.0008882800000000, -0.0000171000000000 ] - [ 0.0008595800000000, -0.0005032000000000, -0.0000593000000000 ] - [ 0.0002369500000000, 0.0002343700000000, -0.0034783900000000 ] - [ -0.0001315400000000, -0.0004641000000000, 0.0005356600000000 ] - [ 0.0001338500000000, -0.0648345500000000, -0.0037779000000000 ] - [ -0.0007705600000000, -0.0008122000000000, 0.0002813600000000 ] - [ 0.0007546300000000, -0.0005937100000000, -0.0001301600000000 ] - [ 0.0003907200000000, -0.0001872700000000, -0.0003379600000000 ] - [ 0.0000205900000000, -0.0000537900000000, 0.0004693600000000 ] - [ 0.0005187500000000, -0.0007161700000000, 0.0006362300000000 ] - [ -0.0006622900000000, -0.0009131800000000, -0.0003509100000000 ] - [ -0.0010294300000000, -0.0010657700000000, 0.0013188600000000 ] - [ -0.0008596100000000, -0.0000100000000000, -0.0004036500000000 ] - [ -0.0004225600000000, 0.0004811000000000, 0.0005546500000000 ] - [ 0.0005970900000000, 0.0008232400000000, 0.0001911100000000 ] - [ 0.0005602400000000, -0.0008245500000000, 0.0010221300000000 ] - [ 0.0005071400000000, 0.0003040400000000, 0.0005672700000000 ] - [ -0.0007988700000000, 0.0000201000000000, 0.0010167200000000 ] - [ 0.0008789800000000, 0.0001519800000000, 0.0004200200000000 ] - [ -0.0002260800000000, -0.0012650800000000, -0.0006596200000000 ] - [ -0.0005178600000000, -0.0003469100000000, 0.0004750800000000 ] - [ -0.0001887200000000, 0.0004654500000000, -0.0006399500000000 ] - [ -0.0001807200000000, 0.0000196800000000, -0.0008938900000000 ] - [ 0.0001363800000000, 0.0003761000000000, -0.0003580800000000 ] - [ -0.0013955100000000, 0.0010023100000000, 0.0010787200000000 ] - [ 0.0004161600000000, 0.0001631900000000, -0.0006638800000000 ] - [ 0.0008039300000000, -0.0002599300000000, -0.0000175600000000 ] - [ -0.0057826900000000, 0.0054280600000000, 0.0059375900000000 ] - [ 0.0007876400000000, 0.0005660400000000, -0.0002661100000000 ] - [ 0.0005972600000000, -0.0001916200000000, 0.0007399100000000 ] - [ -0.0006201100000000, 0.0002582800000000, -0.0004165100000000 ] - [ -0.0001900400000000, -0.0000608500000000, -0.0006898200000000 ] - [ 0.0004349800000000, 0.0000413800000000, 0.0001910000000000 ] - [ -0.0007493600000000, -0.0000184500000000, -0.0007545100000000 ] - [ -0.0000065200000000, -0.0000173000000000, -0.0009048100000000 ] - [ 0.0008842500000000, 0.0008218100000000, 0.0000319400000000 ] - [ -0.0008111500000000, -0.0003964200000000, -0.0000989000000000 ] - [ -0.0000366400000000, 0.0000972600000000, -0.0000887100000000 ] - [ 0.0001865600000000, -0.0006588000000000, -0.0005541300000000 ] - [ -0.0086672100000000, 0.0431173500000000, -0.0048452900000000 ] - [ 0.0000327800000000, 0.0000044000000000, 0.0000765700000000 ] - [ -0.0008298600000000, -0.0001031400000000, -0.0007264100000000 ] - [ -0.0004068900000000, 0.0001974300000000, 0.0002423200000000 ] - [ -0.0001767300000000, -0.0002475800000000, -0.0002262800000000 ] - [ 0.0003074800000000, -0.0002218700000000, -0.0000492200000000 ] - [ 0.0003245200000000, 0.0007269700000000, 0.0002479700000000 ] - [ 0.0006462200000000, 0.0001000900000000, 0.0007142800000000 ] - [ -0.0003491800000000, 0.0003815800000000, 0.0009376900000000 ] - [ 0.0006954300000000, 0.0004980500000000, 0.0007205300000000 ] - [ -0.0007389400000000, 0.0012108000000000, 0.0012933400000000 ] - [ 0.0011977600000000, 0.0010213900000000, 0.0016500000000000 ] - [ -0.0008932200000000, 0.0001232600000000, -0.0007280100000000 ] - [ 0.0002849400000000, -0.0000812300000000, 0.0001045600000000 ] - [ 0.0005593400000000, -0.0010908200000000, -0.0002678200000000 ] - [ 0.0000009700000000, 0.0009478900000000, 0.0002968300000000 ] - [ 0.0007435700000000, -0.0000027800000000, -0.0002981500000000 ] - [ -0.0010766300000000, 0.0002845800000000, -0.0001929400000000 ] - [ 0.0010256900000000, 0.0010276900000000, -0.0013432200000000 ] - [ -0.0000792400000000, -0.0007413000000000, 0.0008007400000000 ] - [ -0.0001015300000000, 0.0004569000000000, -0.0002856100000000 ] - [ 0.0006091800000000, -0.0005868200000000, -0.0002156500000000 ] - [ -0.0007804600000000, -0.0000209300000000, 0.0000244100000000 ] - [ -0.0005673300000000, -0.0007808100000000, -0.0000939900000000 ] - [ 0.0005261300000000, -0.0003636200000000, -0.0001334700000000 ] - [ -0.0000682800000000, 0.0006153300000000, -0.0004180900000000 ] - [ -0.0015421400000000, -0.0015256800000000, 0.0005249000000000 ] - [ 0.0001670600000000, 0.0003436800000000, -0.0005714100000000 ] - [ 0.0155625200000000, 0.0149345700000000, 0.0060012700000000 ] - [ -0.0006684300000000, 0.0004889700000000, 0.0001044000000000 ] - [ -0.0002452900000000, -0.0003253500000000, -0.0006146200000000 ] - [ 0.0000821700000000, -0.0008787500000000, -0.0006476400000000 ] - [ -0.0008116100000000, -0.0001601800000000, -0.0007844800000000 ] - [ -0.0001217000000000, -0.0000173400000000, 0.0001579800000000 ] - [ -0.0011426200000000, 0.0004229900000000, 0.0002788000000000 ] - [ 0.0004212300000000, -0.0002869800000000, 0.0001441500000000 ] - [ 0.0001203500000000, -0.0002141700000000, 0.0009298800000000 ] - [ -0.0008944200000000, -0.0006349100000000, -0.0008463200000000 ] - [ -0.0006388600000000, 0.0008885800000000, -0.0001969900000000 ] - [ 0.0010389100000000, -0.0010975800000000, 0.0005387100000000 ] - [ 0.0003050900000000, -0.0004338600000000, 0.0001618800000000 ] - [ 0.0003355100000000, 0.0003145200000000, 0.0003180000000000 ] - [ -0.0003303400000000, 0.0005158000000000, -0.0004783300000000 ] - [ -0.0002203900000000, -0.0003349000000000, 0.0000498800000000 ] - [ 0.0005549800000000, 0.0006779100000000, -0.0000206400000000 ] - [ -0.0004617300000000, 0.0004776100000000, -0.0008521500000000 ] - [ -0.0002754600000000, 0.0003633700000000, -0.0006943900000000 ] - [ -0.0001878800000000, -0.0002612000000000, -0.0009253100000000 ] - [ 0.0006183200000000, 0.0002137800000000, 0.0000590200000000 ] - [ -0.0001654400000000, 0.0003978700000000, 0.0008582400000000 ] - [ 0.0011236900000000, 0.0001905200000000, -0.0002565600000000 ] - [ 0.0005787800000000, 0.0000303900000000, 0.0009613300000000 ] - [ 0.0011276500000000, -0.0008226700000000, -0.0016528600000000 ] - [ -0.0001017100000000, 0.0009095700000000, -0.0000330400000000 ] - [ 0.0001924900000000, -0.0000214000000000, -0.0002697600000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001160800000000, -0.0001793500000000, 0.0002760500000000 ] - [ 0.0002984400000000, 0.0000301200000000, -0.0002253700000000 ] - [ 0.0000408000000000, 0.0001736800000000, 0.0001274500000000 ] - [ -0.0000364800000000, 0.0006376000000000, -0.0001509400000000 ] - [ -0.0001979300000000, 0.0001586700000000, -0.0000169200000000 ] - [ -0.0001008300000000, 0.0001109400000000, -0.0001806200000000 ] - [ 0.0001776900000000, 0.0000935800000000, 0.0001475300000000 ] - [ -0.0001564900000000, -0.0001856400000000, -0.0001137500000000 ] - [ -0.0001502800000000, 0.0001619800000000, 0.0000835600000000 ] - [ -0.0000999900000000, 0.0001219200000000, 0.0001062000000000 ] - [ -0.0000946600000000, -0.0000017900000000, -0.0000755300000000 ] - [ 0.0000176900000000, -0.0001937000000000, -0.0000064300000000 ] - [ -0.0000071400000000, -0.0003352400000000, -0.0001319700000000 ] - [ -0.0002325100000000, -0.0000592600000000, 0.0000630400000000 ] - [ 0.0007590700000000, -0.0019939500000000, 0.0004230900000000 ] - [ 0.0004083600000000, -0.0005781300000000, -0.0000614900000000 ] - [ 0.0000382100000000, 0.0004514900000000, 0.0002186700000000 ] - [ 0.0002627300000000, -0.0000400300000000, 0.0000450900000000 ] - [ 0.0001282200000000, -0.0000034200000000, -0.0000135200000000 ] - [ -0.0000937200000000, 0.0000995700000000, 0.0001124100000000 ] - [ -0.0001092300000000, -0.0001100200000000, -0.0000096700000000 ] - [ -0.0003264600000000, -0.0002658800000000, -0.0000714000000000 ] - [ 0.0001193600000000, -0.0002062900000000, 0.0000217400000000 ] - [ -0.0001258700000000, 0.0002930200000000, -0.0000522800000000 ] - [ 0.0004899900000000, -0.0007348800000000, -0.0003518600000000 ] - [ 0.0000146100000000, -0.0007508400000000, -0.0005198800000000 ] - [ -0.0010438100000000, -0.0000512800000000, 0.0005471900000000 ] - [ 0.0004148700000000, 0.0005352900000000, 0.0002564400000000 ] - [ -0.0004402300000000, -0.0001896900000000, 0.0003629600000000 ] - [ -0.0007447100000000, -0.0002949800000000, 0.0003198400000000 ] - [ -0.0000435300000000, -0.0006689100000000, 0.0007596300000000 ] - [ -0.0005728700000000, 0.0002099700000000, -0.0002209400000000 ] - [ -0.0010213900000000, -0.0003812900000000, 0.0027079600000000 ] - [ -0.0001467700000000, 0.0001741500000000, -0.0002479300000000 ] - [ 0.0007766900000000, 0.0629087100000000, 0.0038783100000000 ] - [ 0.0002136400000000, 0.0000979500000000, -0.0004872400000000 ] - [ -0.0013476600000000, 0.0008117200000000, -0.0006261500000000 ] - [ 0.0008539000000000, -0.0001767700000000, -0.0005074900000000 ] - [ 0.0001813500000000, -0.0005295200000000, 0.0002794800000000 ] - [ -0.0007063000000000, 0.0013007600000000, 0.0000943400000000 ] - [ -0.0005830900000000, 0.0000784400000000, -0.0000106700000000 ] - [ 0.0010426400000000, 0.0014640800000000, -0.0009358700000000 ] - [ 0.0004244200000000, -0.0004139000000000, -0.0000002800000000 ] - [ -0.0004194300000000, -0.0001193100000000, 0.0006914000000000 ] - [ 0.0002403100000000, 0.0004255100000000, 0.0001683100000000 ] - [ -0.0009565700000000, 0.0008408900000000, -0.0006798500000000 ] - [ -0.0005143200000000, 0.0001047000000000, 0.0003660100000000 ] - [ 0.0005611400000000, -0.0007717800000000, -0.0004147100000000 ] - [ 0.0000914200000000, -0.0001482800000000, -0.0000307300000000 ] - [ -0.0010207800000000, 0.0021242600000000, 0.0010094100000000 ] - [ -0.0003148400000000, -0.0009014700000000, -0.0001104100000000 ] - [ -0.0000099500000000, 0.0002811700000000, 0.0000622500000000 ] - [ 0.0005857600000000, -0.0000104300000000, -0.0000445400000000 ] - [ 0.0001413600000000, -0.0000814200000000, 0.0000707400000000 ] - [ 0.0017898900000000, -0.0010133600000000, -0.0007067000000000 ] - [ 0.0004297400000000, 0.0002083000000000, -0.0005774200000000 ] - [ 0.0004416000000000, -0.0005798500000000, 0.0003716800000000 ] - [ 0.0053783000000000, -0.0044145600000000, -0.0059250700000000 ] - [ 0.0004541300000000, 0.0002742200000000, -0.0000890700000000 ] - [ 0.0002374700000000, -0.0001674700000000, 0.0004996700000000 ] - [ 0.0002309600000000, -0.0012067200000000, 0.0004221700000000 ] - [ 0.0004372100000000, 0.0006780700000000, -0.0000533800000000 ] - [ -0.0011738200000000, 0.0001432500000000, 0.0003718700000000 ] - [ -0.0000899000000000, -0.0003314700000000, -0.0004788000000000 ] - [ -0.0003823100000000, 0.0000144100000000, -0.0000573100000000 ] - [ -0.0012979400000000, -0.0008282400000000, -0.0004265400000000 ] - [ -0.0001270400000000, 0.0004017300000000, 0.0004767300000000 ] - [ 0.0007728700000000, -0.0003101100000000, 0.0006771800000000 ] - [ -0.0001922000000000, -0.0002800100000000, 0.0001709000000000 ] - [ 0.0089865700000000, -0.0422424200000000, 0.0044497500000000 ] - [ -0.0004264600000000, -0.0003656400000000, -0.0000806300000000 ] - [ 0.0001087000000000, -0.0004905000000000, 0.0009460500000000 ] - [ 0.0008418200000000, 0.0002412300000000, 0.0001878200000000 ] - [ -0.0007898600000000, 0.0002635900000000, -0.0001624200000000 ] - [ -0.0003124500000000, -0.0001621600000000, -0.0008959900000000 ] - [ 0.0000937600000000, -0.0011414300000000, -0.0006614500000000 ] - [ 0.0005954900000000, 0.0002429400000000, 0.0001235800000000 ] - [ -0.0001008100000000, -0.0008186400000000, -0.0005004100000000 ] - [ -0.0010036100000000, -0.0007900900000000, -0.0010261900000000 ] - [ 0.0010994400000000, -0.0003665400000000, -0.0000698800000000 ] - [ -0.0012064500000000, -0.0014128900000000, -0.0012886300000000 ] - [ 0.0012892000000000, -0.0001182000000000, 0.0003704100000000 ] - [ 0.0000654100000000, -0.0011515300000000, 0.0007538500000000 ] - [ 0.0000157300000000, 0.0003478200000000, 0.0004748600000000 ] - [ -0.0008433400000000, 0.0002980300000000, -0.0006677300000000 ] - [ -0.0003529700000000, -0.0003739200000000, 0.0002887400000000 ] - [ 0.0007109300000000, 0.0000922700000000, 0.0001878100000000 ] - [ -0.0010176700000000, -0.0000430300000000, 0.0009184600000000 ] - [ -0.0002836600000000, -0.0000884700000000, 0.0004388300000000 ] - [ 0.0010559900000000, -0.0000821200000000, 0.0002867200000000 ] - [ -0.0002146700000000, -0.0003833900000000, 0.0002135000000000 ] - [ -0.0001842600000000, 0.0004116800000000, -0.0000292800000000 ] - [ -0.0003656000000000, 0.0003935900000000, 0.0000915500000000 ] - [ 0.0000556600000000, 0.0001564500000000, -0.0005997100000000 ] - [ -0.0002832200000000, 0.0002314400000000, -0.0008150400000000 ] - [ 0.0011076500000000, 0.0019999100000000, -0.0000855700000000 ] - [ -0.0006201200000000, 0.0000969700000000, 0.0001301900000000 ] - [ -0.0155783400000000, -0.0151022200000000, -0.0051933600000000 ] - [ -0.0000634000000000, 0.0000902900000000, -0.0003172600000000 ] - [ 0.0005387700000000, 0.0006136900000000, 0.0009206800000000 ] - [ 0.0002628700000000, 0.0000524300000000, -0.0006034600000000 ] - [ 0.0006199200000000, -0.0004026300000000, 0.0000439700000000 ] - [ 0.0005705700000000, -0.0004223700000000, 0.0002975100000000 ] - [ 0.0005449400000000, 0.0003075000000000, -0.0000459200000000 ] - [ 0.0005355900000000, -0.0000985100000000, -0.0001318900000000 ] - [ 0.0000598400000000, 0.0009563800000000, -0.0003554700000000 ] - [ 0.0010988400000000, -0.0001102400000000, 0.0002865700000000 ] - [ 0.0003660900000000, -0.0005976900000000, 0.0004734400000000 ] - [ -0.0006654000000000, 0.0014767000000000, -0.0005304400000000 ] - [ 0.0005332500000000, -0.0008140700000000, -0.0005125500000000 ] - [ 0.0002416600000000, 0.0004148800000000, -0.0005183300000000 ] - [ 0.0010642900000000, -0.0003135500000000, -0.0000958800000000 ] - [ 0.0002361000000000, -0.0006069700000000, 0.0003301700000000 ] - [ -0.0001825600000000, 0.0002696000000000, 0.0000234900000000 ] - [ 0.0004549200000000, -0.0000904000000000, -0.0000927300000000 ] - [ -0.0009753900000000, -0.0000052600000000, -0.0001411700000000 ] - [ 0.0006399200000000, 0.0007154100000000, 0.0004938200000000 ] - [ 0.0003031500000000, -0.0002084500000000, -0.0004643600000000 ] - [ -0.0001991700000000, 0.0008232800000000, -0.0000084700000000 ] - [ -0.0003799000000000, 0.0003664400000000, 0.0004343600000000 ] - [ -0.0005826500000000, 0.0009231800000000, -0.0005583600000000 ] - [ -0.0011415500000000, 0.0012115200000000, 0.0012830000000000 ] - [ 0.0000576800000000, -0.0013567500000000, 0.0010009800000000 ] - [ 0.0001610500000000, 0.0012619400000000, -0.0005741100000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000875900000000, -0.0002129900000000, 0.0000188200000000 ] - [ 0.0002416400000000, 0.0000148800000000, -0.0001343300000000 ] - [ -0.0000851800000000, 0.0000962800000000, 0.0002136100000000 ] - [ 0.0001706100000000, 0.0003749200000000, -0.0000683000000000 ] - [ -0.0000077800000000, 0.0002259700000000, 0.0000035500000000 ] - [ -0.0001397300000000, -0.0000081600000000, -0.0001638900000000 ] - [ 0.0001903300000000, 0.0001413600000000, 0.0000350200000000 ] - [ -0.0000591000000000, -0.0001784900000000, 0.0000225600000000 ] - [ -0.0000914400000000, 0.0001735600000000, 0.0000383300000000 ] - [ 0.0000437300000000, 0.0001157100000000, -0.0001139900000000 ] - [ -0.0002872500000000, -0.0000155200000000, -0.0001594000000000 ] - [ 0.0000005800000000, -0.0002654100000000, -0.0000521200000000 ] - [ 0.0000360100000000, -0.0001849900000000, 0.0000081400000000 ] - [ -0.0001425200000000, 0.0000639300000000, -0.0000501200000000 ] - [ -0.0001186100000000, -0.0006916100000000, 0.0001732700000000 ] - [ 0.0003412900000000, -0.0001726200000000, 0.0001726300000000 ] - [ -0.0002733600000000, -0.0000255900000000, 0.0008281100000000 ] - [ 0.0003028300000000, -0.0000061400000000, 0.0000867200000000 ] - [ 0.0000610300000000, -0.0001938700000000, -0.0000209600000000 ] - [ -0.0001370700000000, 0.0001648900000000, 0.0000074500000000 ] - [ -0.0000743400000000, -0.0001809200000000, -0.0000165700000000 ] - [ -0.0002131300000000, -0.0001715500000000, 0.0000244400000000 ] - [ 0.0000274800000000, -0.0001532600000000, 0.0000156000000000 ] - [ 0.0000942100000000, 0.0002985200000000, -0.0001001900000000 ] - [ 0.0003183500000000, -0.0002685400000000, -0.0000067100000000 ] - [ -0.0000567000000000, -0.0006464200000000, -0.0007432800000000 ] - [ -0.0009435800000000, -0.0001479300000000, 0.0006722200000000 ] - [ 0.0006014100000000, -0.0002740100000000, 0.0005685800000000 ] - [ -0.0002079300000000, 0.0002368800000000, 0.0007309800000000 ] - [ -0.0007387600000000, 0.0000834700000000, 0.0004982000000000 ] - [ 0.0006559300000000, -0.0000531400000000, 0.0006327400000000 ] - [ -0.0000317400000000, -0.0000269300000000, -0.0002523600000000 ] - [ 0.0042823200000000, 0.0000568200000000, 0.0088530800000000 ] - [ -0.0002408800000000, -0.0000679800000000, 0.0001944200000000 ] - [ -0.0600267300000000, -0.0000393700000000, 0.0006101900000000 ] - [ 0.0001936900000000, -0.0002804900000000, -0.0005523600000000 ] - [ -0.0009114300000000, 0.0002725600000000, -0.0005965700000000 ] - [ 0.0008182300000000, -0.0000882800000000, -0.0003873100000000 ] - [ 0.0003131500000000, -0.0004868300000000, 0.0001738400000000 ] - [ -0.0008238600000000, 0.0011247900000000, 0.0001099100000000 ] - [ -0.0004375700000000, -0.0004438900000000, -0.0002776900000000 ] - [ 0.0008842200000000, 0.0012277200000000, -0.0008449100000000 ] - [ 0.0001334300000000, -0.0007872500000000, 0.0000588200000000 ] - [ -0.0003769100000000, 0.0002751300000000, 0.0005123700000000 ] - [ 0.0004681700000000, 0.0007314000000000, 0.0000851800000000 ] - [ -0.0010269800000000, 0.0004309000000000, -0.0003572700000000 ] - [ 0.0004008100000000, 0.0005347700000000, 0.0001490700000000 ] - [ 0.0001673800000000, -0.0008205500000000, -0.0002969100000000 ] - [ 0.0005073800000000, 0.0001606100000000, 0.0003401700000000 ] - [ -0.0001310600000000, 0.0006103500000000, 0.0003807300000000 ] - [ -0.0005491700000000, -0.0006153800000000, 0.0000973500000000 ] - [ 0.0001105100000000, 0.0005731900000000, -0.0001012500000000 ] - [ 0.0005515100000000, -0.0001418300000000, -0.0004104700000000 ] - [ 0.0000304200000000, 0.0000914300000000, -0.0002245400000000 ] - [ 0.0012027900000000, -0.0005401800000000, -0.0000084200000000 ] - [ 0.0002854100000000, 0.0002665300000000, -0.0006304100000000 ] - [ 0.0004840200000000, -0.0004832200000000, 0.0003642200000000 ] - [ 0.0256408100000000, -0.0063868400000000, -0.0171537900000000 ] - [ 0.0003054400000000, 0.0001663100000000, -0.0002126300000000 ] - [ 0.0003046700000000, 0.0000398100000000, 0.0006122200000000 ] - [ 0.0001638800000000, -0.0005426900000000, 0.0001532400000000 ] - [ 0.0003908200000000, 0.0008912200000000, 0.0000756000000000 ] - [ -0.0005392500000000, -0.0004441200000000, 0.0000339000000000 ] - [ -0.0002022300000000, 0.0001098000000000, -0.0002411900000000 ] - [ -0.0003126200000000, 0.0002393900000000, -0.0003876300000000 ] - [ -0.0000737500000000, -0.0004806800000000, -0.0001061800000000 ] - [ -0.0004520000000000, 0.0001170800000000, 0.0002320600000000 ] - [ 0.0007394500000000, 0.0000706300000000, 0.0004208300000000 ] - [ -0.0002331900000000, -0.0002834600000000, 0.0001665700000000 ] - [ 0.0050818300000000, -0.0095090400000000, -0.0002167600000000 ] - [ 0.0006333900000000, -0.0004764200000000, -0.0004746900000000 ] - [ -0.0003100300000000, -0.0005799100000000, 0.0007729300000000 ] - [ -0.0000440200000000, 0.0006093900000000, 0.0014867400000000 ] - [ -0.0006623500000000, 0.0001801100000000, -0.0001543900000000 ] - [ -0.0002230800000000, -0.0005626200000000, -0.0006585900000000 ] - [ 0.0005678100000000, -0.0004930700000000, 0.0003529300000000 ] - [ 0.0011238200000000, -0.0000197200000000, 0.0002284300000000 ] - [ 0.0001690900000000, -0.0006600800000000, -0.0002009300000000 ] - [ -0.0003269800000000, -0.0000329600000000, -0.0002752400000000 ] - [ -0.0006505200000000, -0.0004245300000000, 0.0011180100000000 ] - [ -0.0011821300000000, -0.0013945400000000, -0.0009477400000000 ] - [ 0.0010136200000000, 0.0004746500000000, 0.0001113400000000 ] - [ -0.0000238700000000, -0.0000539900000000, 0.0010577300000000 ] - [ -0.0003245700000000, -0.0001409500000000, -0.0000501400000000 ] - [ -0.0005400300000000, 0.0006295700000000, -0.0004099000000000 ] - [ 0.0003135900000000, -0.0002640700000000, 0.0004672000000000 ] - [ 0.0008127200000000, 0.0003719000000000, 0.0005261500000000 ] - [ -0.0017223800000000, 0.0015628800000000, 0.0009113000000000 ] - [ -0.0002722000000000, 0.0001022900000000, 0.0005284300000000 ] - [ 0.0004913300000000, 0.0001463600000000, -0.0001113000000000 ] - [ 0.0000664100000000, -0.0005700100000000, -0.0002415200000000 ] - [ -0.0004522800000000, 0.0000350500000000, -0.0001694500000000 ] - [ -0.0003368500000000, -0.0002324700000000, -0.0000270200000000 ] - [ 0.0007804700000000, 0.0003254200000000, -0.0004511700000000 ] - [ -0.0003543100000000, -0.0002102100000000, -0.0011765700000000 ] - [ -0.0005018200000000, -0.0010087400000000, -0.0001878900000000 ] - [ -0.0001213200000000, 0.0005566800000000, 0.0000583200000000 ] - [ 0.0254049500000000, 0.0165669600000000, 0.0070824200000000 ] - [ 0.0000135200000000, 0.0001555200000000, -0.0002693400000000 ] - [ 0.0005920100000000, 0.0003040800000000, -0.0000095700000000 ] - [ 0.0002835500000000, -0.0000929700000000, -0.0006001300000000 ] - [ 0.0000796300000000, -0.0010227700000000, -0.0006044700000000 ] - [ 0.0003261100000000, -0.0005018300000000, -0.0001179600000000 ] - [ 0.0000623800000000, 0.0001004300000000, 0.0002798600000000 ] - [ 0.0002920400000000, -0.0002249600000000, -0.0001780000000000 ] - [ -0.0006207300000000, 0.0006317200000000, -0.0005378500000000 ] - [ 0.0002643300000000, -0.0001456200000000, 0.0004406500000000 ] - [ 0.0003185000000000, 0.0002925700000000, -0.0000189500000000 ] - [ -0.0006432000000000, 0.0007118400000000, -0.0004206100000000 ] - [ 0.0006334900000000, -0.0009912400000000, -0.0004649600000000 ] - [ -0.0001538400000000, 0.0002380700000000, -0.0002901700000000 ] - [ 0.0004204700000000, -0.0005789100000000, 0.0000026700000000 ] - [ 0.0003846100000000, -0.0004751300000000, -0.0001037100000000 ] - [ 0.0001601600000000, 0.0002199300000000, -0.0002235700000000 ] - [ 0.0003737500000000, 0.0004978400000000, -0.0004759200000000 ] - [ -0.0007708300000000, -0.0000060800000000, -0.0003502600000000 ] - [ 0.0006074500000000, 0.0006518200000000, 0.0002198700000000 ] - [ 0.0006053100000000, 0.0000200600000000, -0.0001475600000000 ] - [ -0.0009859000000000, 0.0001030600000000, 0.0012662800000000 ] - [ 0.0001921000000000, 0.0005387300000000, 0.0006369700000000 ] - [ 0.0004022100000000, 0.0007915900000000, -0.0001236500000000 ] - [ -0.0011942900000000, 0.0013245700000000, 0.0010094700000000 ] - [ -0.0017360000000000, -0.0013497600000000, -0.0006268800000000 ] - [ 0.0000771700000000, 0.0007098300000000, -0.0009438300000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000282600000000, -0.0002192300000000, 0.0001875100000000 ] - [ 0.0002646800000000, -0.0000210800000000, -0.0002393300000000 ] - [ -0.0000038300000000, 0.0001768300000000, 0.0001480400000000 ] - [ 0.0001079300000000, 0.0002457100000000, -0.0000426800000000 ] - [ -0.0001818300000000, 0.0002022900000000, -0.0000020900000000 ] - [ -0.0000200700000000, 0.0002789000000000, -0.0002650800000000 ] - [ 0.0000723300000000, 0.0000217300000000, -0.0000057400000000 ] - [ -0.0000984900000000, -0.0000460900000000, -0.0001941300000000 ] - [ -0.0000380100000000, 0.0000991000000000, -0.0000527200000000 ] - [ -0.0000760000000000, 0.0000488500000000, 0.0004469700000000 ] - [ -0.0001602500000000, 0.0000565000000000, -0.0002009900000000 ] - [ -0.0000175700000000, -0.0001321200000000, -0.0001558800000000 ] - [ -0.0001555900000000, 0.0000189400000000, 0.0000340200000000 ] - [ 0.0001311400000000, 0.0000041400000000, -0.0000012300000000 ] - [ 0.0000016400000000, -0.0000662900000000, 0.0000579700000000 ] - [ -0.0000851900000000, -0.0001258500000000, -0.0000550300000000 ] - [ 0.0000172700000000, 0.0001818700000000, -0.0000022900000000 ] - [ 0.0001319400000000, 0.0000135700000000, 0.0002318100000000 ] - [ -0.0000247800000000, -0.0000250800000000, 0.0000098100000000 ] - [ 0.0000259600000000, -0.0001587400000000, 0.0001509000000000 ] - [ -0.0001984600000000, -0.0001691800000000, 0.0000037500000000 ] - [ 0.0008156400000000, 0.0010843400000000, 0.0012593900000000 ] - [ 0.0001929300000000, -0.0002968400000000, -0.0000922200000000 ] - [ 0.0000080800000000, -0.0000714600000000, 0.0001396500000000 ] - [ -0.0002311700000000, 0.0000448800000000, -0.0000424800000000 ] - [ 0.0001315600000000, -0.0004174100000000, -0.0006780200000000 ] - [ -0.0008352600000000, -0.0001803000000000, 0.0004559800000000 ] - [ 0.0005372000000000, -0.0000881900000000, -0.0003137200000000 ] - [ -0.0003602400000000, -0.0001150100000000, 0.0004458900000000 ] - [ -0.0003154600000000, -0.0002796200000000, 0.0006034800000000 ] - [ 0.0026002800000000, 0.0002882900000000, -0.0034392400000000 ] - [ 0.0006005400000000, -0.0007024900000000, -0.0006404200000000 ] - [ 0.0002434800000000, 0.0010944600000000, 0.0006589200000000 ] - [ 0.0003991500000000, 0.0003802200000000, -0.0003145200000000 ] - [ 0.0003599500000000, -0.0008218900000000, -0.0003237800000000 ] - [ -0.0013480800000000, 0.0001617800000000, -0.0010275200000000 ] - [ -0.0004987000000000, 0.0002497700000000, -0.0002896200000000 ] - [ 0.0017340000000000, -0.0004735000000000, -0.0000070000000000 ] - [ 0.0004549600000000, -0.0004042900000000, 0.0000792100000000 ] - [ -0.0002399300000000, 0.0003769800000000, 0.0001453200000000 ] - [ -0.0005978000000000, -0.0003738700000000, -0.0005320000000000 ] - [ -0.0002462600000000, 0.0015334300000000, -0.0004483400000000 ] - [ -0.0665252700000000, -0.0007448600000000, -0.0002288300000000 ] - [ -0.0005145000000000, 0.0001899500000000, 0.0006563000000000 ] - [ 0.0003310700000000, 0.0008314300000000, 0.0002181300000000 ] - [ 0.0004195300000000, -0.0004415200000000, 0.0009011000000000 ] - [ -0.0000929200000000, -0.0001853500000000, 0.0006582200000000 ] - [ -0.0004609900000000, -0.0001961700000000, 0.0001812500000000 ] - [ 0.0001843000000000, -0.0000320100000000, 0.0004705700000000 ] - [ -0.0006675900000000, 0.0000053000000000, 0.0002659800000000 ] - [ -0.0009290200000000, -0.0006031300000000, 0.0003943000000000 ] - [ -0.0003381600000000, 0.0001519400000000, -0.0003862300000000 ] - [ -0.0016260600000000, 0.0015663900000000, -0.0000910500000000 ] - [ -0.0002335800000000, -0.0004091700000000, 0.0006081400000000 ] - [ 0.0001836100000000, 0.0004042400000000, 0.0004979000000000 ] - [ 0.0007332100000000, 0.0001237600000000, -0.0006191900000000 ] - [ 0.0007199900000000, -0.0002707100000000, 0.0000475400000000 ] - [ 0.0001073500000000, 0.0003005800000000, -0.0006319100000000 ] - [ 0.0007176500000000, 0.0003605000000000, -0.0002282100000000 ] - [ 0.0005983700000000, -0.0004280100000000, 0.0005499000000000 ] - [ -0.0001137900000000, -0.0009037900000000, 0.0006353900000000 ] - [ 0.0009938000000000, 0.0005598200000000, -0.0005679900000000 ] - [ -0.0001423000000000, 0.0003794200000000, 0.0003392900000000 ] - [ -0.0002742000000000, 0.0002495200000000, -0.0007948500000000 ] - [ 0.0000217600000000, 0.0001662700000000, -0.0004968500000000 ] - [ 0.0007501200000000, 0.0002748700000000, -0.0003800800000000 ] - [ -0.0007664400000000, -0.0002367700000000, 0.0002152700000000 ] - [ 0.0004477200000000, -0.0001057200000000, 0.0004620100000000 ] - [ 0.0000124800000000, -0.0004454100000000, -0.0002136500000000 ] - [ 0.0002815800000000, -0.0000956400000000, 0.0004708000000000 ] - [ 0.0000013700000000, 0.0002697100000000, -0.0005798500000000 ] - [ -0.0005145400000000, -0.0004982000000000, 0.0004986900000000 ] - [ 0.0182220300000000, 0.0153119400000000, 0.0180409400000000 ] - [ -0.0001150600000000, -0.0002166200000000, -0.0002892300000000 ] - [ -0.0000402500000000, -0.0001196600000000, -0.0003982700000000 ] - [ -0.0004814700000000, -0.0005396600000000, -0.0004829700000000 ] - [ 0.0000367600000000, 0.0002581700000000, 0.0009447300000000 ] - [ -0.0005024400000000, -0.0004238900000000, 0.0004846900000000 ] - [ -0.0002236200000000, -0.0004823500000000, -0.0005468800000000 ] - [ -0.0000861600000000, 0.0004820500000000, 0.0005192900000000 ] - [ 0.0001009700000000, 0.0001478400000000, -0.0002125900000000 ] - [ 0.0003221200000000, -0.0003349300000000, -0.0001216500000000 ] - [ 0.0004751600000000, -0.0008860100000000, 0.0003232500000000 ] - [ 0.0007194400000000, -0.0002457200000000, 0.0000636600000000 ] - [ -0.0002567000000000, 0.0004133900000000, -0.0002189400000000 ] - [ -0.0003029300000000, -0.0009050300000000, 0.0004212800000000 ] - [ 0.0000044900000000, 0.0005345300000000, 0.0002814500000000 ] - [ 0.0002542200000000, 0.0006038200000000, -0.0006522800000000 ] - [ 0.0001265700000000, -0.0007832800000000, 0.0001644700000000 ] - [ 0.0005790300000000, -0.0000371000000000, 0.0000467600000000 ] - [ -0.0005822100000000, -0.0004839200000000, 0.0003268200000000 ] - [ -0.0002837100000000, 0.0011453400000000, -0.0001149900000000 ] - [ -0.0001341700000000, -0.0005536800000000, 0.0000310300000000 ] - [ 0.0002078700000000, -0.0000902400000000, -0.0005425800000000 ] - [ -0.0004721500000000, 0.0004373500000000, -0.0006549600000000 ] - [ -0.0000023100000000, 0.0005054500000000, 0.0000434000000000 ] - [ -0.0004982800000000, 0.0005427400000000, -0.0001059000000000 ] - [ 0.0007050800000000, -0.0003667000000000, 0.0005678300000000 ] - [ -0.0004668500000000, 0.0003129300000000, 0.0000674300000000 ] - [ 0.0003288500000000, 0.0002797800000000, 0.0003678400000000 ] - [ 0.0000480600000000, -0.0001732900000000, -0.0003957200000000 ] - [ -0.0000687800000000, -0.0002062600000000, -0.0013532700000000 ] - [ 0.0008043100000000, -0.0000466900000000, 0.0002246600000000 ] - [ 0.0002028700000000, 0.0007862800000000, -0.0002321100000000 ] - [ 0.0005514700000000, 0.0001990700000000, -0.0001999600000000 ] - [ 0.0103503100000000, -0.0159832300000000, 0.0003218400000000 ] - [ 0.0003349600000000, -0.0002899600000000, 0.0000166400000000 ] - [ -0.0004802200000000, 0.0002748600000000, 0.0006722400000000 ] - [ -0.0015561500000000, 0.0002058100000000, 0.0012624900000000 ] - [ 0.0005015300000000, -0.0006968600000000, -0.0000625700000000 ] - [ 0.0004335900000000, 0.0003014600000000, 0.0001723600000000 ] - [ 0.0002607700000000, 0.0003670100000000, -0.0006023300000000 ] - [ 0.0002890800000000, -0.0007684600000000, 0.0011439000000000 ] - [ -0.0000518700000000, 0.0004508200000000, -0.0001728300000000 ] - [ -0.0002206600000000, 0.0007769300000000, -0.0004371900000000 ] - [ -0.0006889900000000, -0.0000652300000000, -0.0001041000000000 ] - [ 0.0007861300000000, 0.0002161700000000, -0.0005087700000000 ] - [ 0.0004322900000000, -0.0002472300000000, -0.0003886200000000 ] - [ 0.0001014100000000, 0.0005978900000000, 0.0001550300000000 ] - [ 0.0329655200000000, -0.0026780600000000, -0.0157675000000000 ] - [ -0.0001332500000000, 0.0005287800000000, -0.0001094700000000 ] - [ 0.0003855100000000, -0.0002158000000000, -0.0003111900000000 ] - [ 0.0001564400000000, -0.0002021200000000, 0.0002737000000000 ] - [ 0.0005873700000000, 0.0007503100000000, -0.0004955500000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000337600000000, -0.0000916700000000, 0.0001259700000000 ] - [ 0.0000487600000000, 0.0000286800000000, -0.0000717600000000 ] - [ 0.0000091600000000, 0.0001407300000000, 0.0001692000000000 ] - [ 0.0002098900000000, 0.0000691400000000, 0.0000415600000000 ] - [ -0.0001267900000000, 0.0001120000000000, 0.0000057500000000 ] - [ 0.0000245100000000, -0.0002896700000000, 0.0002658600000000 ] - [ 0.0000804600000000, 0.0001365300000000, -0.0001479300000000 ] - [ 0.0002582900000000, -0.0000995400000000, 0.0000393200000000 ] - [ -0.0001076700000000, 0.0000526600000000, -0.0001022600000000 ] - [ 0.0000808200000000, -0.0000469800000000, -0.0004604800000000 ] - [ -0.0001577900000000, -0.0000564200000000, -0.0001137700000000 ] - [ 0.0000165700000000, -0.0001814200000000, -0.0001594600000000 ] - [ 0.0000106100000000, -0.0001718300000000, 0.0001204500000000 ] - [ -0.0004583100000000, -0.0000044600000000, 0.0003206200000000 ] - [ 0.0001542600000000, 0.0002171900000000, 0.0000882300000000 ] - [ 0.0000784900000000, 0.0001244200000000, 0.0000570200000000 ] - [ -0.0001667400000000, -0.0000334200000000, 0.0001593100000000 ] - [ 0.0001831100000000, -0.0000146300000000, 0.0000782600000000 ] - [ 0.0001803200000000, -0.0001265800000000, 0.0001424800000000 ] - [ -0.0000257000000000, 0.0001626100000000, -0.0001474800000000 ] - [ -0.0001079200000000, -0.0001462600000000, -0.0000047000000000 ] - [ -0.0009468700000000, -0.0011995000000000, -0.0013725800000000 ] - [ 0.0001237500000000, -0.0000274600000000, 0.0000949800000000 ] - [ -0.0000038800000000, 0.0003820300000000, -0.0004532400000000 ] - [ -0.0000397400000000, 0.0002335100000000, -0.0002389100000000 ] - [ -0.0004910800000000, -0.0008235400000000, -0.0001686100000000 ] - [ -0.0004154200000000, -0.0001715700000000, 0.0003743300000000 ] - [ -0.0002674800000000, -0.0001927200000000, 0.0006131400000000 ] - [ -0.0000160900000000, 0.0001098400000000, 0.0005151300000000 ] - [ -0.0002561500000000, 0.0000889000000000, 0.0001351400000000 ] - [ -0.0019904200000000, 0.0000161300000000, 0.0040249700000000 ] - [ -0.0002950600000000, 0.0004057200000000, 0.0003380300000000 ] - [ -0.0009695900000000, -0.0013110100000000, -0.0012489600000000 ] - [ -0.0006784600000000, -0.0006588300000000, 0.0005882900000000 ] - [ -0.0003442100000000, 0.0004624400000000, -0.0000913300000000 ] - [ 0.0007513200000000, -0.0008772800000000, 0.0007832200000000 ] - [ -0.0000796400000000, -0.0000471800000000, -0.0004379100000000 ] - [ -0.0004814800000000, 0.0001190400000000, -0.0008349200000000 ] - [ -0.0002194100000000, -0.0002153200000000, 0.0006533000000000 ] - [ 0.0000395400000000, 0.0001872200000000, 0.0005884400000000 ] - [ -0.0006385800000000, -0.0004790400000000, 0.0001719100000000 ] - [ 0.0002963300000000, -0.0011165700000000, 0.0008000400000000 ] - [ 0.0648414900000000, 0.0004067500000000, 0.0009179300000000 ] - [ -0.0003143000000000, 0.0001536400000000, 0.0005915300000000 ] - [ 0.0004864500000000, 0.0004379200000000, 0.0001239400000000 ] - [ -0.0007816000000000, 0.0004380000000000, -0.0005192900000000 ] - [ 0.0000962600000000, 0.0005724600000000, 0.0002780200000000 ] - [ 0.0002358100000000, -0.0005474800000000, 0.0004246100000000 ] - [ 0.0007642500000000, 0.0000354500000000, -0.0000621900000000 ] - [ -0.0005554000000000, 0.0008363000000000, 0.0000976800000000 ] - [ 0.0000822100000000, -0.0006394600000000, -0.0000224400000000 ] - [ 0.0000978400000000, 0.0005915000000000, -0.0002198700000000 ] - [ 0.0020131900000000, -0.0015750800000000, -0.0008234300000000 ] - [ 0.0005243300000000, 0.0007009500000000, -0.0008900900000000 ] - [ 0.0002272100000000, -0.0003922500000000, -0.0001122600000000 ] - [ 0.0001201400000000, 0.0002281600000000, -0.0006018800000000 ] - [ 0.0005293800000000, -0.0005670200000000, 0.0002983500000000 ] - [ -0.0004937300000000, 0.0006135100000000, 0.0006486800000000 ] - [ 0.0005351900000000, 0.0004746900000000, -0.0001075900000000 ] - [ 0.0002553200000000, 0.0000599700000000, 0.0006848000000000 ] - [ -0.0002930100000000, -0.0000406000000000, -0.0006308400000000 ] - [ -0.0007743800000000, 0.0000250400000000, -0.0001628400000000 ] - [ -0.0005769500000000, -0.0001633000000000, 0.0002479200000000 ] - [ -0.0005581000000000, -0.0005903500000000, -0.0004698100000000 ] - [ -0.0003951900000000, -0.0001809100000000, -0.0004772900000000 ] - [ -0.0011190800000000, -0.0002757100000000, 0.0000238700000000 ] - [ -0.0001687400000000, 0.0002413200000000, 0.0001459600000000 ] - [ 0.0003054300000000, -0.0001125700000000, 0.0001134400000000 ] - [ -0.0000140200000000, -0.0005032900000000, -0.0001642900000000 ] - [ 0.0004551300000000, -0.0004786100000000, -0.0006811600000000 ] - [ -0.0004000900000000, -0.0006386300000000, 0.0005600100000000 ] - [ -0.0002236200000000, -0.0000811300000000, -0.0002982300000000 ] - [ -0.0180021200000000, -0.0152753200000000, -0.0179257000000000 ] - [ -0.0008354800000000, 0.0002233400000000, -0.0000832700000000 ] - [ 0.0000243200000000, -0.0002786000000000, -0.0005364100000000 ] - [ 0.0008856700000000, 0.0001052300000000, 0.0000638400000000 ] - [ 0.0012135400000000, 0.0001134000000000, -0.0001058500000000 ] - [ 0.0000558000000000, 0.0000070100000000, -0.0000614400000000 ] - [ -0.0000665400000000, 0.0001964900000000, 0.0002728100000000 ] - [ 0.0004481300000000, 0.0003363900000000, 0.0007310900000000 ] - [ -0.0001053000000000, -0.0005431700000000, 0.0005744200000000 ] - [ 0.0000742200000000, 0.0003384000000000, -0.0002606600000000 ] - [ -0.0001370100000000, -0.0003441800000000, 0.0005362800000000 ] - [ -0.0001668600000000, -0.0004937700000000, 0.0001211800000000 ] - [ -0.0005937300000000, 0.0008135300000000, -0.0001519300000000 ] - [ 0.0006729100000000, 0.0005358600000000, -0.0004314900000000 ] - [ -0.0003986000000000, -0.0001677300000000, -0.0002784200000000 ] - [ -0.0002410800000000, 0.0003389400000000, 0.0002663100000000 ] - [ -0.0004753200000000, -0.0000557900000000, 0.0010948500000000 ] - [ 0.0003803500000000, 0.0004158000000000, -0.0000559500000000 ] - [ 0.0009864100000000, -0.0004618900000000, -0.0003375200000000 ] - [ -0.0006315000000000, -0.0007386500000000, 0.0001052000000000 ] - [ -0.0008294000000000, 0.0001421700000000, -0.0000491600000000 ] - [ 0.0004079900000000, -0.0001416500000000, -0.0001921500000000 ] - [ 0.0001210400000000, 0.0003849400000000, -0.0006064000000000 ] - [ -0.0004340300000000, -0.0000620200000000, 0.0003803200000000 ] - [ 0.0000604300000000, -0.0001008200000000, -0.0003086800000000 ] - [ -0.0003043800000000, 0.0003622800000000, 0.0003723900000000 ] - [ -0.0002653300000000, 0.0002667600000000, -0.0002632900000000 ] - [ -0.0000341100000000, 0.0000132400000000, -0.0000831200000000 ] - [ 0.0003250000000000, -0.0006593800000000, -0.0008451400000000 ] - [ -0.0001033400000000, -0.0003340400000000, 0.0005816800000000 ] - [ -0.0003459900000000, -0.0003811800000000, 0.0002061000000000 ] - [ -0.0007871800000000, -0.0000479800000000, 0.0004473100000000 ] - [ 0.0004043400000000, -0.0005602600000000, 0.0002043300000000 ] - [ -0.0101981800000000, 0.0169401600000000, 0.0001891700000000 ] - [ -0.0001410900000000, -0.0004382000000000, -0.0005898400000000 ] - [ 0.0001673300000000, 0.0000342100000000, -0.0003626800000000 ] - [ 0.0019696100000000, 0.0001495200000000, -0.0012325200000000 ] - [ 0.0003167300000000, -0.0005501400000000, -0.0002854800000000 ] - [ 0.0001379100000000, 0.0004341700000000, -0.0003793400000000 ] - [ 0.0004785300000000, -0.0001719700000000, 0.0000403800000000 ] - [ -0.0002472400000000, -0.0001855700000000, -0.0007486400000000 ] - [ 0.0004536300000000, 0.0005260100000000, 0.0001913800000000 ] - [ 0.0002007100000000, -0.0003627000000000, -0.0005135100000000 ] - [ -0.0005616600000000, 0.0004164300000000, -0.0007207700000000 ] - [ -0.0003392600000000, 0.0001972600000000, 0.0000587400000000 ] - [ 0.0005322800000000, 0.0002463800000000, -0.0000280900000000 ] - [ -0.0004449000000000, 0.0006388600000000, 0.0006801300000000 ] - [ -0.0311921000000000, 0.0031499100000000, 0.0154057500000000 ] - [ 0.0001488800000000, 0.0004196900000000, 0.0004874200000000 ] - [ -0.0003930500000000, 0.0006129600000000, -0.0000606100000000 ] - [ -0.0001504800000000, -0.0001982100000000, 0.0006815100000000 ] - [ -0.0002373400000000, 0.0004987300000000, -0.0003484800000000 ]