# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f785ffd6-4941-46a9-8aa1-7d386e9f7c41/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 Sr3Sn2O7 / Cmcm (63) / materials id 17743](https://mdr.nims.go.jp/datasets/1ab761ff-7706-48fe-8c26-d2a6f9211c39) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.226899410000000, -2.909083515000000, 0.000000000000000 ] # a - [ 10.226899410000000, 2.909083515000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.721635570000000 ] # c points: - symbol: O # 1 coordinates: [ 0.082545600000000, 0.082545600000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.917454400000000, 0.917454400000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.917454400000000, 0.917454400000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.082545600000000, 0.082545600000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.387121630000000, 0.387121630000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.612878370000000, 0.612878370000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.612878370000000, 0.612878370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.387121630000000, 0.387121630000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.007565940000000, 0.387558420000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.992434060000000, 0.612441580000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.325258230000000, 0.674741770000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.674741770000000, 0.325258230000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.387558420000000, 0.007565940000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.612441580000000, 0.992434060000000, 0.750000000000000 ] mass: 15.999400 - symbol: Sr # 15 coordinates: [ 0.755919330000000, 0.244080670000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 16 coordinates: [ 0.244080670000000, 0.755919330000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 17 coordinates: [ 0.949544630000000, 0.424504590000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sr # 18 coordinates: [ 0.050455370000000, 0.575495410000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 19 coordinates: [ 0.424504590000000, 0.949544630000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 20 coordinates: [ 0.575495410000000, 0.050455370000000, 0.250000000000000 ] mass: 87.620000 - symbol: Sn # 21 coordinates: [ 0.350211450000000, 0.847374350000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 22 coordinates: [ 0.649788550000000, 0.152625650000000, 0.750000000000000 ] mass: 118.710000 - symbol: Sn # 23 coordinates: [ 0.152625650000000, 0.649788550000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 24 coordinates: [ 0.847374350000000, 0.350211450000000, 0.750000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.048890673502772, -0.171875436859021, 0.000000000000000 ] # a* - [ 0.048890673502772, 0.171875436859021, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174775199812315 ] # c*unit_cell: lattice: - [ 20.453798819999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.818167030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.721635570000000 ] # c points: - symbol: O # 1 coordinates: [ 0.082545600000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.417454400000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.417454400000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.082545600000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.387121630000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.112878370000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.112878370000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.387121630000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.197562180000000, 0.189996240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.302437820000000, 0.310003760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.674741770000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.325258230000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.197562180000000, 0.810003760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.302437820000000, 0.689996240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.582545600000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.917454400000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 17 coordinates: [ 0.917454400000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 18 coordinates: [ 0.582545600000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 19 coordinates: [ 0.887121630000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 20 coordinates: [ 0.612878370000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 21 coordinates: [ 0.612878370000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 22 coordinates: [ 0.887121630000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 23 coordinates: [ 0.697562180000000, 0.689996240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 24 coordinates: [ 0.802437820000000, 0.810003760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 25 coordinates: [ 0.500000000000000, 0.174741770000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.825258230000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 27 coordinates: [ 0.697562180000000, 0.310003760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 28 coordinates: [ 0.802437820000000, 0.189996240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.244080670000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.000000000000000, 0.755919330000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 31 coordinates: [ 0.187024610000000, 0.237479980000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 32 coordinates: [ 0.312975390000000, 0.262520020000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 33 coordinates: [ 0.187024610000000, 0.762520020000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.312975390000000, 0.737479980000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sr # 35 coordinates: [ 0.500000000000000, 0.744080670000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.255919330000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 30 - symbol: Sr # 37 coordinates: [ 0.687024610000000, 0.737479980000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 31 - symbol: Sr # 38 coordinates: [ 0.812975390000000, 0.762520020000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 32 - symbol: Sr # 39 coordinates: [ 0.687024610000000, 0.262520020000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 40 coordinates: [ 0.812975390000000, 0.237479980000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 34 - symbol: Sn # 41 coordinates: [ 0.098792900000000, 0.748581450000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 42 coordinates: [ 0.401207100000000, 0.751418550000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 42 - symbol: Sn # 43 coordinates: [ 0.401207100000000, 0.248581450000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.098792900000000, 0.251418550000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 44 - symbol: Sn # 45 coordinates: [ 0.598792900000000, 0.248581450000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 41 - symbol: Sn # 46 coordinates: [ 0.901207100000000, 0.251418550000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 42 - symbol: Sn # 47 coordinates: [ 0.901207100000000, 0.748581450000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 48 coordinates: [ 0.598792900000000, 0.751418550000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 44supercell: lattice: - [ 20.453798819999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.818167030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.443271140000000 ] # c points: - symbol: O # 1 coordinates: [ 0.082545600000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.082545600000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.417454400000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.417454400000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.417454400000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.417454400000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.082545600000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.082545600000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.387121630000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.387121630000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.112878370000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.112878370000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.112878370000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.112878370000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.387121630000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.387121630000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.197562180000000, 0.189996240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.197562180000000, 0.189996240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.302437820000000, 0.310003760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.302437820000000, 0.310003760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.674741770000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.674741770000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.325258230000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.325258230000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.197562180000000, 0.810003760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.197562180000000, 0.810003760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.302437820000000, 0.689996240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.302437820000000, 0.689996240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.582545600000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 30 coordinates: [ 0.582545600000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 31 coordinates: [ 0.917454400000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 32 coordinates: [ 0.917454400000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 33 coordinates: [ 0.917454400000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 34 coordinates: [ 0.917454400000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 35 coordinates: [ 0.582545600000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 36 coordinates: [ 0.582545600000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 37 coordinates: [ 0.887121630000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 38 coordinates: [ 0.887121630000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 39 coordinates: [ 0.612878370000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 40 coordinates: [ 0.612878370000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 41 coordinates: [ 0.612878370000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 42 coordinates: [ 0.612878370000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 43 coordinates: [ 0.887121630000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 44 coordinates: [ 0.887121630000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 45 coordinates: [ 0.697562180000000, 0.689996240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 46 coordinates: [ 0.697562180000000, 0.689996240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 47 coordinates: [ 0.802437820000000, 0.810003760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 48 coordinates: [ 0.802437820000000, 0.810003760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 49 coordinates: [ 0.500000000000000, 0.174741770000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.174741770000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 51 coordinates: [ 0.500000000000000, 0.825258230000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.825258230000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 53 coordinates: [ 0.697562180000000, 0.310003760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 54 coordinates: [ 0.697562180000000, 0.310003760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 55 coordinates: [ 0.802437820000000, 0.189996240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 56 coordinates: [ 0.802437820000000, 0.189996240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: Sr # 57 coordinates: [ 0.000000000000000, 0.244080670000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 58 coordinates: [ 0.000000000000000, 0.244080670000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 59 coordinates: [ 0.000000000000000, 0.755919330000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 60 coordinates: [ 0.000000000000000, 0.755919330000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 61 coordinates: [ 0.187024610000000, 0.237479980000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 62 coordinates: [ 0.187024610000000, 0.237479980000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 63 coordinates: [ 0.312975390000000, 0.262520020000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 64 coordinates: [ 0.312975390000000, 0.262520020000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 65 coordinates: [ 0.187024610000000, 0.762520020000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.187024610000000, 0.762520020000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.312975390000000, 0.737479980000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 68 coordinates: [ 0.312975390000000, 0.737479980000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 69 coordinates: [ 0.500000000000000, 0.744080670000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 70 coordinates: [ 0.500000000000000, 0.744080670000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 57 - symbol: Sr # 71 coordinates: [ 0.500000000000000, 0.255919330000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 72 coordinates: [ 0.500000000000000, 0.255919330000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 59 - symbol: Sr # 73 coordinates: [ 0.687024610000000, 0.737479980000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 74 coordinates: [ 0.687024610000000, 0.737479980000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 61 - symbol: Sr # 75 coordinates: [ 0.812975390000000, 0.762520020000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 76 coordinates: [ 0.812975390000000, 0.762520020000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 63 - symbol: Sr # 77 coordinates: [ 0.687024610000000, 0.262520020000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 78 coordinates: [ 0.687024610000000, 0.262520020000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 79 coordinates: [ 0.812975390000000, 0.237479980000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sr # 80 coordinates: [ 0.812975390000000, 0.237479980000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 67 - symbol: Sn # 81 coordinates: [ 0.098792900000000, 0.748581450000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.098792900000000, 0.748581450000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 83 coordinates: [ 0.401207100000000, 0.751418550000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 83 - symbol: Sn # 84 coordinates: [ 0.401207100000000, 0.751418550000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 83 - symbol: Sn # 85 coordinates: [ 0.401207100000000, 0.248581450000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 86 coordinates: [ 0.401207100000000, 0.248581450000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 87 coordinates: [ 0.098792900000000, 0.251418550000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 87 - symbol: Sn # 88 coordinates: [ 0.098792900000000, 0.251418550000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 87 - symbol: Sn # 89 coordinates: [ 0.598792900000000, 0.248581450000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 90 coordinates: [ 0.598792900000000, 0.248581450000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 91 coordinates: [ 0.901207100000000, 0.251418550000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 83 - symbol: Sn # 92 coordinates: [ 0.901207100000000, 0.251418550000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 83 - symbol: Sn # 93 coordinates: [ 0.901207100000000, 0.748581450000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 94 coordinates: [ 0.901207100000000, 0.748581450000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 85 - symbol: Sn # 95 coordinates: [ 0.598792900000000, 0.751418550000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 87 - symbol: Sn # 96 coordinates: [ 0.598792900000000, 0.751418550000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 87displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0490802700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015645100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008539300000000, 0.0001417900000000, 0.0005361400000000 ] - [ 0.0008539300000000, -0.0001417900000000, -0.0005361400000000 ] - [ 0.0012888100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005297200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0051302600000000, -0.0000723500000000, -0.0005263100000000 ] - [ -0.0051302600000000, 0.0000723500000000, 0.0005263100000000 ] - [ 0.0015882400000000, -0.0001112500000000, 0.0006872600000000 ] - [ 0.0015882400000000, 0.0001112500000000, -0.0006872600000000 ] - [ -0.0073160200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023366800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040789700000000, -0.0006197800000000, 0.0014293400000000 ] - [ -0.0040789700000000, 0.0006197800000000, -0.0014293400000000 ] - [ 0.0019758600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012279100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016199100000000, 0.0000602000000000, 0.0009423500000000 ] - [ 0.0063329600000000, 0.0062200600000000, -0.0087232400000000 ] - [ 0.0028020400000000, -0.0000562700000000, 0.0004541400000000 ] - [ 0.0002598100000000, 0.0000132600000000, -0.0006965200000000 ] - [ 0.0003975000000000, 0.0050631000000000, -0.0054794100000000 ] - [ -0.0025728300000000, -0.0000548200000000, 0.0011428200000000 ] - [ -0.0025728300000000, 0.0000548200000000, -0.0011428200000000 ] - [ 0.0003975000000000, -0.0050631000000000, 0.0054794100000000 ] - [ 0.0063329600000000, -0.0062200600000000, 0.0087232400000000 ] - [ -0.0016199100000000, -0.0000602000000000, -0.0009423500000000 ] - [ 0.0002598100000000, -0.0000132600000000, 0.0006965200000000 ] - [ 0.0028020400000000, 0.0000562700000000, -0.0004541400000000 ] - [ 0.0012174900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010303600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006968400000000, -0.0000662600000000, -0.0021391200000000 ] - [ 0.0006968400000000, 0.0000662600000000, 0.0021391200000000 ] - [ 0.0053822800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003896700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011209600000000, -0.0000027500000000, 0.0000003500000000 ] - [ 0.0011209600000000, 0.0000027500000000, -0.0000003500000000 ] - [ 0.0017912300000000, 0.0001366300000000, -0.0015217600000000 ] - [ 0.0017912300000000, -0.0001366300000000, 0.0015217600000000 ] - [ 0.0003464700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002062400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002773700000000, -0.0000012900000000, -0.0000354200000000 ] - [ 0.0002773700000000, 0.0000012900000000, 0.0000354200000000 ] - [ 0.0021615800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004581800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014868700000000, 0.0000087900000000, -0.0000607900000000 ] - [ 0.0018328400000000, 0.0000112700000000, 0.0000535700000000 ] - [ 0.0019546500000000, 0.0002069800000000, -0.0005638500000000 ] - [ 0.0011294800000000, 0.0000511800000000, 0.0004143300000000 ] - [ 0.0017582400000000, 0.0000365300000000, 0.0000951900000000 ] - [ 0.0015135500000000, 0.0000307000000000, -0.0000858600000000 ] - [ 0.0015135500000000, -0.0000307000000000, 0.0000858600000000 ] - [ 0.0017582400000000, -0.0000365300000000, -0.0000951900000000 ] - [ 0.0018328400000000, -0.0000112700000000, -0.0000535700000000 ] - [ 0.0014868700000000, -0.0000087900000000, 0.0000607900000000 ] - [ 0.0011294800000000, -0.0000511800000000, -0.0004143300000000 ] - [ 0.0019546500000000, -0.0002069800000000, 0.0005638500000000 ] - [ 0.0073501000000000, 0.0005621500000000, 0.0008474600000000 ] - [ 0.0019530600000000, 0.0006984300000000, -0.0012679600000000 ] - [ 0.0019530600000000, -0.0006984300000000, 0.0012679600000000 ] - [ 0.0073501000000000, -0.0005621500000000, -0.0008474600000000 ] - [ 0.0004336900000000, -0.0043866300000000, -0.0044942500000000 ] - [ 0.0027570200000000, -0.0007895800000000, 0.0017659200000000 ] - [ -0.0012628200000000, 0.0007560900000000, -0.0006651100000000 ] - [ -0.0037163500000000, 0.0006443700000000, 0.0005305400000000 ] - [ 0.0027570200000000, 0.0007895800000000, -0.0017659200000000 ] - [ 0.0004336900000000, 0.0043866300000000, 0.0044942500000000 ] - [ -0.0037163500000000, -0.0006443700000000, -0.0005305400000000 ] - [ -0.0012628200000000, -0.0007560900000000, 0.0006651100000000 ] - [ -0.0014812700000000, 0.0008906700000000, -0.0001282600000000 ] - [ -0.0011778200000000, 0.0009055700000000, 0.0001151200000000 ] - [ -0.0011778200000000, -0.0009055700000000, -0.0001151200000000 ] - [ -0.0014812700000000, -0.0008906700000000, 0.0001282600000000 ] - [ -0.0006733100000000, -0.0006857800000000, 0.0000689900000000 ] - [ -0.0003516600000000, -0.0006811800000000, -0.0000727600000000 ] - [ -0.0020868300000000, 0.0006690900000000, 0.0004765900000000 ] - [ -0.0031224500000000, 0.0005506600000000, -0.0005626700000000 ] - [ -0.0003516600000000, 0.0006811800000000, 0.0000727600000000 ] - [ -0.0006733100000000, 0.0006857800000000, -0.0000689900000000 ] - [ -0.0031224500000000, -0.0005506600000000, 0.0005626700000000 ] - [ -0.0020868300000000, -0.0006690900000000, -0.0004765900000000 ] - [ 0.0198910700000000, -0.0079691900000000, 0.0069088300000000 ] - [ 0.0041654900000000, -0.0001730700000000, 0.0003575300000000 ] - [ -0.0015656400000000, -0.0001286900000000, -0.0005796100000000 ] - [ -0.0029186300000000, -0.0002998600000000, 0.0007004100000000 ] - [ -0.0029186300000000, 0.0002998600000000, -0.0007004100000000 ] - [ -0.0015656400000000, 0.0001286900000000, 0.0005796100000000 ] - [ 0.0041654900000000, 0.0001730700000000, -0.0003575300000000 ] - [ 0.0198910700000000, 0.0079691900000000, -0.0069088300000000 ] - [ -0.0022256900000000, -0.0001021700000000, 0.0000276000000000 ] - [ -0.0018907900000000, -0.0000640900000000, -0.0000228400000000 ] - [ 0.0001321600000000, 0.0001058000000000, 0.0020429700000000 ] - [ -0.0041727600000000, 0.0006753500000000, -0.0026909600000000 ] - [ -0.0041727600000000, -0.0006753500000000, 0.0026909600000000 ] - [ 0.0001321600000000, -0.0001058000000000, -0.0020429700000000 ] - [ -0.0018907900000000, 0.0000640900000000, 0.0000228400000000 ] - [ -0.0022256900000000, 0.0001021700000000, -0.0000276000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0499997100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018033700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010944100000000, -0.0001415000000000, -0.0005356400000000 ] - [ -0.0010944100000000, 0.0001415000000000, 0.0005356400000000 ] - [ -0.0015286600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007704800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0053735200000000, 0.0000825600000000, 0.0004706600000000 ] - [ 0.0053735200000000, -0.0000825600000000, -0.0004706600000000 ] - [ -0.0002708300000000, 0.0001110600000000, -0.0006866400000000 ] - [ -0.0002708300000000, -0.0001110600000000, 0.0006866400000000 ] - [ 0.0059714300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010171400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0027531200000000, 0.0006292700000000, -0.0014420100000000 ] - [ 0.0027531200000000, -0.0006292700000000, 0.0014420100000000 ] - [ -0.0006581800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000885700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017415100000000, -0.0000769100000000, -0.0009397800000000 ] - [ -0.0061423900000000, -0.0061636000000000, 0.0086324600000000 ] - [ -0.0029260200000000, 0.0000705700000000, -0.0004551800000000 ] - [ -0.0003951700000000, 0.0000007200000000, 0.0006953900000000 ] - [ -0.0004138700000000, -0.0050443500000000, 0.0055154600000000 ] - [ 0.0025839900000000, 0.0001207300000000, -0.0011476000000000 ] - [ 0.0025839900000000, -0.0001207300000000, 0.0011476000000000 ] - [ -0.0004138700000000, 0.0050443500000000, -0.0055154600000000 ] - [ -0.0061423900000000, 0.0061636000000000, -0.0086324600000000 ] - [ 0.0017415100000000, 0.0000769100000000, 0.0009397800000000 ] - [ -0.0003951700000000, -0.0000007200000000, -0.0006953900000000 ] - [ -0.0029260200000000, -0.0000705700000000, 0.0004551800000000 ] - [ -0.0009795000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007916700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009346200000000, 0.0000647600000000, 0.0021451500000000 ] - [ -0.0009346200000000, -0.0000647600000000, -0.0021451500000000 ] - [ -0.0056862500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001540800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008827700000000, 0.0000033000000000, 0.0000007000000000 ] - [ -0.0008827700000000, -0.0000033000000000, -0.0000007000000000 ] - [ -0.0004732500000000, -0.0001348100000000, 0.0015251600000000 ] - [ -0.0004732500000000, 0.0001348100000000, -0.0015251600000000 ] - [ -0.0016666500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015255000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015969400000000, 0.0000006500000000, 0.0000365300000000 ] - [ -0.0015969400000000, -0.0000006500000000, -0.0000365300000000 ] - [ -0.0008428000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008630500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013562800000000, -0.0000228700000000, 0.0000611600000000 ] - [ -0.0017035800000000, -0.0000253600000000, -0.0000540400000000 ] - [ -0.0020894000000000, -0.0001944200000000, 0.0005674500000000 ] - [ -0.0012609900000000, -0.0000371000000000, -0.0004154100000000 ] - [ -0.0017599800000000, 0.0000268900000000, -0.0000949900000000 ] - [ -0.0015143300000000, 0.0000326800000000, 0.0000856100000000 ] - [ -0.0015143300000000, -0.0000326800000000, -0.0000856100000000 ] - [ -0.0017599800000000, -0.0000268900000000, 0.0000949900000000 ] - [ -0.0017035800000000, 0.0000253600000000, 0.0000540400000000 ] - [ -0.0013562800000000, 0.0000228700000000, -0.0000611600000000 ] - [ -0.0012609900000000, 0.0000371000000000, 0.0004154100000000 ] - [ -0.0020894000000000, 0.0001944200000000, -0.0005674500000000 ] - [ -0.0075835400000000, 0.0014283200000000, -0.0006439900000000 ] - [ -0.0019648000000000, 0.0011021200000000, 0.0012668900000000 ] - [ -0.0019648000000000, -0.0011021200000000, -0.0012668900000000 ] - [ -0.0075835400000000, -0.0014283200000000, 0.0006439900000000 ] - [ 0.0016865900000000, 0.0030467500000000, 0.0045449800000000 ] - [ -0.0007394100000000, -0.0005882400000000, -0.0017668400000000 ] - [ -0.0007432600000000, 0.0006253100000000, 0.0006629000000000 ] - [ 0.0017097500000000, 0.0007381700000000, -0.0005296300000000 ] - [ -0.0007394100000000, 0.0005882400000000, 0.0017668400000000 ] - [ 0.0016865900000000, -0.0030467500000000, -0.0045449800000000 ] - [ 0.0017097500000000, -0.0007381700000000, 0.0005296300000000 ] - [ -0.0007432600000000, -0.0006253100000000, -0.0006629000000000 ] - [ 0.0014815300000000, 0.0009049500000000, 0.0001283000000000 ] - [ 0.0011782300000000, 0.0008898300000000, -0.0001143900000000 ] - [ 0.0011782300000000, -0.0008898300000000, 0.0001143900000000 ] - [ 0.0014815300000000, -0.0009049500000000, -0.0001283000000000 ] - [ 0.0026815100000000, -0.0006951200000000, -0.0000694300000000 ] - [ 0.0023587500000000, -0.0006995800000000, 0.0000734400000000 ] - [ 0.0000772900000000, 0.0007119800000000, -0.0004788300000000 ] - [ 0.0011185000000000, 0.0008325600000000, 0.0005668300000000 ] - [ 0.0023587500000000, 0.0006995800000000, -0.0000734400000000 ] - [ 0.0026815100000000, 0.0006951200000000, 0.0000694300000000 ] - [ 0.0011185000000000, -0.0008325600000000, -0.0005668300000000 ] - [ 0.0000772900000000, -0.0007119800000000, 0.0004788300000000 ] - [ -0.0198917100000000, 0.0082182500000000, -0.0069896200000000 ] - [ -0.0039614400000000, 0.0002975600000000, -0.0003734600000000 ] - [ 0.0013656800000000, -0.0000170800000000, 0.0005790600000000 ] - [ 0.0027174900000000, 0.0001536800000000, -0.0006988400000000 ] - [ 0.0027174900000000, -0.0001536800000000, 0.0006988400000000 ] - [ 0.0013656800000000, 0.0000170800000000, -0.0005790600000000 ] - [ -0.0039614400000000, -0.0002975600000000, 0.0003734600000000 ] - [ -0.0198917100000000, -0.0082182500000000, 0.0069896200000000 ] - [ 0.0024274100000000, 0.0002492200000000, -0.0000283600000000 ] - [ 0.0020921300000000, 0.0002101700000000, 0.0000234300000000 ] - [ -0.0003393600000000, -0.0002535100000000, -0.0020495200000000 ] - [ 0.0039675300000000, -0.0008347100000000, 0.0027073600000000 ] - [ 0.0039675300000000, 0.0008347100000000, -0.0027073600000000 ] - [ -0.0003393600000000, 0.0002535100000000, 0.0020495200000000 ] - [ 0.0020921300000000, -0.0002101700000000, -0.0000234300000000 ] - [ 0.0024274100000000, -0.0002492200000000, 0.0000283600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001696900000000, -0.1213502000000000, 0.0860975600000000 ] - [ 0.0001202400000000, 0.0005549400000000, -0.0019314500000000 ] - [ -0.0002614700000000, 0.0001420500000000, 0.0000052100000000 ] - [ 0.0000214600000000, 0.0001415100000000, 0.0000041000000000 ] - [ -0.0001195400000000, 0.0002561100000000, 0.0002080200000000 ] - [ -0.0001202700000000, 0.0000966500000000, -0.0002251200000000 ] - [ 0.0000415400000000, -0.0064291700000000, -0.0036434000000000 ] - [ 0.0001968400000000, -0.0064544900000000, -0.0035516100000000 ] - [ 0.0004448200000000, -0.0002145000000000, -0.0000542500000000 ] - [ 0.0008738300000000, -0.0002139900000000, -0.0000553200000000 ] - [ -0.0006036500000000, 0.0366055600000000, 0.0065022100000000 ] - [ -0.0006593300000000, -0.0000676900000000, -0.0008095500000000 ] - [ -0.0009221500000000, 0.0018452200000000, -0.0003735100000000 ] - [ -0.0003961600000000, 0.0018221100000000, -0.0003663800000000 ] - [ 0.0006593400000000, -0.0003948900000000, 0.0003826900000000 ] - [ 0.0006588300000000, -0.0001193900000000, -0.0002760000000000 ] - [ -0.0005041100000000, -0.0002866100000000, -0.0004917000000000 ] - [ 0.0080949400000000, 0.0008610600000000, -0.0033074200000000 ] - [ 0.0008698400000000, 0.0002700300000000, 0.0003238600000000 ] - [ 0.0003975800000000, 0.0000973900000000, -0.0004774000000000 ] - [ 0.0114958100000000, 0.0078639900000000, -0.0056050800000000 ] - [ -0.0006737800000000, 0.0000362100000000, -0.0001660900000000 ] - [ 0.0006877500000000, -0.0000330700000000, -0.0001613600000000 ] - [ -0.0116822700000000, 0.0078352700000000, -0.0056872400000000 ] - [ -0.0079043600000000, 0.0009458800000000, -0.0032947000000000 ] - [ 0.0006249600000000, -0.0002676400000000, -0.0004933900000000 ] - [ -0.0005324500000000, 0.0000825100000000, -0.0004768600000000 ] - [ -0.0009975800000000, 0.0002536800000000, 0.0003243900000000 ] - [ 0.0001184600000000, -0.0000220000000000, 0.0000555200000000 ] - [ 0.0001185300000000, 0.0000103300000000, -0.0000573200000000 ] - [ -0.0000541100000000, -0.0014349600000000, -0.0001251400000000 ] - [ -0.0001851700000000, -0.0014364300000000, -0.0001340600000000 ] - [ -0.0001062400000000, -0.0025628100000000, 0.0009685600000000 ] - [ -0.0001170600000000, 0.0001167900000000, -0.0005222300000000 ] - [ 0.0001153900000000, -0.0000062800000000, 0.0000015300000000 ] - [ 0.0001214600000000, -0.0000061600000000, 0.0000015200000000 ] - [ 0.0016043800000000, 0.0010971400000000, -0.0006544600000000 ] - [ -0.0002932800000000, 0.0011045200000000, -0.0006673100000000 ] - [ -0.0006605900000000, 0.0000234800000000, 0.0000528300000000 ] - [ -0.0006606500000000, -0.0000105700000000, -0.0000564200000000 ] - [ -0.0006568100000000, 0.0000069300000000, 0.0000019000000000 ] - [ -0.0006645800000000, 0.0000068100000000, 0.0000018100000000 ] - [ 0.0006556000000000, 0.0015400600000000, 0.0016490000000000 ] - [ 0.0006617900000000, -0.0001940300000000, -0.0005983600000000 ] - [ 0.0001156500000000, -0.0000124700000000, -0.0000341300000000 ] - [ 0.0000006900000000, -0.0000105300000000, 0.0000337400000000 ] - [ -0.0000562400000000, 0.0000275800000000, 0.0002265500000000 ] - [ -0.0003056600000000, 0.0001376700000000, -0.0002542500000000 ] - [ -0.0000714300000000, 0.0000361900000000, 0.0000454700000000 ] - [ 0.0000306600000000, 0.0000438300000000, -0.0000477200000000 ] - [ -0.0000336800000000, -0.0000209800000000, -0.0000475000000000 ] - [ 0.0000688600000000, -0.0000285500000000, 0.0000454300000000 ] - [ 0.0001273200000000, 0.0000041700000000, 0.0000339300000000 ] - [ 0.0000129100000000, 0.0000022200000000, -0.0000341000000000 ] - [ 0.0001720500000000, 0.0001222700000000, -0.0002525100000000 ] - [ -0.0000746300000000, 0.0000110700000000, 0.0002270100000000 ] - [ -0.0006439200000000, 0.0037039000000000, -0.0011280800000000 ] - [ 0.0002720400000000, 0.0009810000000000, 0.0017014200000000 ] - [ -0.0002871000000000, -0.0008247400000000, 0.0016959400000000 ] - [ 0.0004840600000000, 0.0017463100000000, -0.0012368900000000 ] - [ -0.0029733100000000, 0.0004006000000000, -0.0028879000000000 ] - [ 0.0009597400000000, -0.0008719600000000, 0.0016121400000000 ] - [ -0.0008010000000000, 0.0007142700000000, 0.0002395700000000 ] - [ -0.0025291500000000, 0.0004202700000000, -0.0003148000000000 ] - [ 0.0010510900000000, 0.0005025400000000, 0.0016123400000000 ] - [ 0.0050192400000000, 0.0017080400000000, -0.0029083200000000 ] - [ 0.0005292900000000, -0.0009602600000000, -0.0003165800000000 ] - [ -0.0012009500000000, -0.0006661400000000, 0.0002411300000000 ] - [ 0.0000819300000000, 0.0008994200000000, -0.0000701300000000 ] - [ -0.0000496800000000, 0.0008998300000000, 0.0000693000000000 ] - [ 0.0000516600000000, -0.0008959600000000, 0.0000688600000000 ] - [ -0.0000805200000000, -0.0008964000000000, -0.0000700500000000 ] - [ 0.0009669100000000, -0.0006867400000000, -0.0000381900000000 ] - [ 0.0010841300000000, -0.0006865700000000, 0.0000383100000000 ] - [ -0.0011544200000000, 0.0007732200000000, 0.0002063800000000 ] - [ -0.0009427800000000, 0.0006200200000000, -0.0002129300000000 ] - [ 0.0009214800000000, 0.0006940900000000, 0.0000385400000000 ] - [ 0.0010389700000000, 0.0006939900000000, -0.0000381900000000 ] - [ -0.0010582600000000, -0.0007587900000000, -0.0002131600000000 ] - [ -0.0008493500000000, -0.0006069900000000, 0.0002085600000000 ] - [ -0.0049131000000000, 0.0316509400000000, -0.0308549700000000 ] - [ -0.0001576900000000, 0.0014121400000000, 0.0019153200000000 ] - [ 0.0002764600000000, -0.0000488800000000, 0.0003051600000000 ] - [ -0.0000415800000000, -0.0000052000000000, -0.0003268400000000 ] - [ -0.0001608200000000, 0.0001395500000000, -0.0003278000000000 ] - [ -0.0004755700000000, 0.0000950400000000, 0.0003062800000000 ] - [ 0.0003588900000000, 0.0013098400000000, 0.0019255900000000 ] - [ 0.0055824200000000, 0.0332405400000000, -0.0328887500000000 ] - [ 0.0001111100000000, 0.0000724900000000, -0.0000518200000000 ] - [ 0.0001054300000000, 0.0000757500000000, 0.0000507400000000 ] - [ -0.0001298300000000, -0.0004167600000000, 0.0006548100000000 ] - [ 0.0056353500000000, 0.0017200800000000, -0.0009690500000000 ] - [ -0.0058214400000000, 0.0018422600000000, -0.0009603300000000 ] - [ -0.0000791900000000, -0.0002723000000000, 0.0006656600000000 ] - [ 0.0001011100000000, -0.0000698000000000, 0.0000510300000000 ] - [ 0.0000937700000000, -0.0000724500000000, -0.0000518000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001651500000000, 0.0860959400000000, -0.1335644100000000 ] - [ 0.0001203800000000, -0.0019332500000000, 0.0084238100000000 ] - [ 0.0004157900000000, -0.0000052000000000, 0.0001804500000000 ] - [ -0.0006553100000000, -0.0000036400000000, 0.0001833300000000 ] - [ -0.0001208700000000, 0.0002084900000000, -0.0010774600000000 ] - [ -0.0001190900000000, -0.0002238300000000, 0.0006723800000000 ] - [ 0.0006174300000000, 0.0036280800000000, 0.0223644700000000 ] - [ -0.0003795300000000, 0.0035677800000000, 0.0219822500000000 ] - [ 0.0012068700000000, 0.0000558900000000, 0.0002382100000000 ] - [ 0.0001111500000000, 0.0000541000000000, 0.0002418900000000 ] - [ -0.0006710000000000, -0.0067286900000000, -0.0135002600000000 ] - [ -0.0006578200000000, 0.0007596600000000, 0.0035448900000000 ] - [ 0.0000253000000000, -0.0003879400000000, 0.0017190000000000 ] - [ -0.0013398300000000, -0.0004264600000000, 0.0017727000000000 ] - [ 0.0006582000000000, -0.0001199800000000, -0.0013428300000000 ] - [ 0.0006595100000000, 0.0002364800000000, 0.0008246400000000 ] - [ 0.0020008600000000, 0.0005605700000000, 0.0027835600000000 ] - [ -0.0104834700000000, -0.0040732700000000, 0.0005878900000000 ] - [ 0.0025676600000000, -0.0001471500000000, -0.0009871500000000 ] - [ -0.0012159200000000, -0.0000393500000000, 0.0009535600000000 ] - [ -0.0107613800000000, -0.0056486800000000, 0.0008011200000000 ] - [ 0.0018537000000000, 0.0005441900000000, 0.0027883200000000 ] - [ -0.0018719000000000, 0.0004890600000000, 0.0027848200000000 ] - [ 0.0106713400000000, -0.0056650900000000, 0.0008287500000000 ] - [ 0.0106850000000000, -0.0040667900000000, 0.0005332600000000 ] - [ -0.0018469600000000, 0.0005683400000000, 0.0027859300000000 ] - [ 0.0010877500000000, -0.0000535400000000, 0.0009500000000000 ] - [ -0.0027038100000000, -0.0001600800000000, -0.0009847300000000 ] - [ 0.0001187900000000, 0.0000559500000000, -0.0001897400000000 ] - [ 0.0001190200000000, -0.0000581300000000, 0.0002062600000000 ] - [ -0.0022625100000000, 0.0001287900000000, 0.0011495300000000 ] - [ 0.0020217500000000, 0.0001287000000000, 0.0011571200000000 ] - [ -0.0001038800000000, 0.0009679200000000, -0.0044067700000000 ] - [ -0.0001216500000000, -0.0005220300000000, 0.0023012600000000 ] - [ 0.0001188800000000, -0.0000013600000000, -0.0000084900000000 ] - [ 0.0001188200000000, -0.0000011500000000, -0.0000080000000000 ] - [ -0.0016312500000000, -0.0002757300000000, 0.0011211700000000 ] - [ 0.0029467700000000, -0.0002761900000000, 0.0011231400000000 ] - [ -0.0006597000000000, -0.0000596500000000, -0.0001862500000000 ] - [ -0.0006597200000000, 0.0000595300000000, 0.0002054700000000 ] - [ -0.0006855800000000, 0.0000002400000000, -0.0000102700000000 ] - [ -0.0006341100000000, 0.0000000700000000, -0.0000097400000000 ] - [ 0.0006574100000000, -0.0011461700000000, -0.0035741400000000 ] - [ 0.0006562200000000, 0.0005629700000000, 0.0019657300000000 ] - [ -0.0001824100000000, -0.0000043300000000, 0.0001184000000000 ] - [ 0.0002897300000000, -0.0000059900000000, -0.0001192900000000 ] - [ -0.0004626800000000, -0.0000182200000000, -0.0007367500000000 ] - [ 0.0005530400000000, -0.0000531800000000, 0.0007435100000000 ] - [ 0.0001107900000000, 0.0000420600000000, -0.0001718100000000 ] - [ -0.0001617500000000, 0.0000301500000000, 0.0001704000000000 ] - [ 0.0001610500000000, -0.0000343400000000, 0.0001699500000000 ] - [ -0.0001135100000000, -0.0000225500000000, -0.0001716000000000 ] - [ -0.0001591300000000, 0.0000083100000000, -0.0001194900000000 ] - [ 0.0003118100000000, 0.0000098100000000, 0.0001188600000000 ] - [ -0.0006880400000000, -0.0000675500000000, 0.0007418600000000 ] - [ 0.0003338300000000, -0.0000340100000000, -0.0007335800000000 ] - [ 0.0007273200000000, 0.0013424400000000, 0.0080763700000000 ] - [ -0.0017311900000000, 0.0017206800000000, -0.0043566900000000 ] - [ 0.0017426600000000, -0.0000640800000000, -0.0043550200000000 ] - [ -0.0009034900000000, -0.0005705600000000, 0.0079225700000000 ] - [ -0.0044696800000000, -0.0033559200000000, 0.0037446800000000 ] - [ 0.0026395900000000, -0.0000485500000000, -0.0038632800000000 ] - [ -0.0019547200000000, 0.0006704700000000, -0.0009824900000000 ] - [ 0.0013887200000000, 0.0007819300000000, 0.0010546700000000 ] - [ -0.0006498000000000, 0.0013387100000000, -0.0038546900000000 ] - [ 0.0065423200000000, -0.0020023900000000, 0.0036558800000000 ] - [ -0.0033803700000000, -0.0005992700000000, 0.0010567200000000 ] - [ -0.0000552800000000, -0.0007097500000000, -0.0009856900000000 ] - [ -0.0001981300000000, 0.0008808100000000, 0.0002257900000000 ] - [ 0.0001595900000000, 0.0009100500000000, -0.0002267600000000 ] - [ -0.0001589500000000, -0.0008841800000000, -0.0002263500000000 ] - [ 0.0001996500000000, -0.0009136300000000, 0.0002246500000000 ] - [ 0.0011868400000000, -0.0006929600000000, 0.0001428900000000 ] - [ 0.0007790200000000, -0.0006926600000000, -0.0001432300000000 ] - [ -0.0003282300000000, 0.0005971400000000, -0.0007748400000000 ] - [ -0.0018155600000000, 0.0007997100000000, 0.0007786100000000 ] - [ 0.0012287100000000, 0.0006877900000000, -0.0001427900000000 ] - [ 0.0008193200000000, 0.0006873700000000, 0.0001423200000000 ] - [ -0.0001905800000000, -0.0005791600000000, 0.0007808200000000 ] - [ -0.0016751300000000, -0.0007829700000000, -0.0007764700000000 ] - [ 0.0061531500000000, -0.0270869500000000, 0.0440287600000000 ] - [ 0.0014699200000000, -0.0050998600000000, -0.0105459500000000 ] - [ -0.0008863400000000, -0.0001647700000000, -0.0009385300000000 ] - [ 0.0011583800000000, 0.0001227200000000, 0.0009236800000000 ] - [ -0.0013536300000000, 0.0002660600000000, 0.0009268300000000 ] - [ 0.0006859300000000, -0.0000201100000000, -0.0009407600000000 ] - [ -0.0012890900000000, -0.0053000000000000, -0.0105546700000000 ] - [ -0.0055303700000000, -0.0252098800000000, 0.0424119900000000 ] - [ 0.0001196900000000, 0.0000850700000000, 0.0001836600000000 ] - [ 0.0000910800000000, 0.0000619200000000, -0.0001850900000000 ] - [ 0.0018717500000000, 0.0002689800000000, -0.0033972000000000 ] - [ -0.0069787500000000, -0.0016710100000000, 0.0035131600000000 ] - [ 0.0067717400000000, -0.0015412800000000, 0.0035261900000000 ] - [ -0.0020627500000000, 0.0004104500000000, -0.0034033300000000 ] - [ 0.0001117500000000, -0.0000824900000000, -0.0001845200000000 ] - [ 0.0000840100000000, -0.0000594100000000, 0.0001829800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010494700000000, -0.0002146900000000, 0.0005476100000000 ] - [ 0.0010494700000000, 0.0002146900000000, -0.0005476100000000 ] - [ -0.0067745700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017980700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0035391300000000, 0.0002589800000000, -0.0006768300000000 ] - [ -0.0035391300000000, -0.0002589800000000, 0.0006768300000000 ] - [ 0.0014369500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006901900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0460881500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009140000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002485600000000, 0.0002452600000000, 0.0007131800000000 ] - [ 0.0002485600000000, -0.0002452600000000, -0.0007131800000000 ] - [ 0.0005736900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001501900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0044615800000000, 0.0003529400000000, 0.0002404100000000 ] - [ -0.0044615800000000, -0.0003529400000000, -0.0002404100000000 ] - [ 0.0031989700000000, 0.0000307200000000, -0.0006633900000000 ] - [ 0.0001711200000000, -0.0000126600000000, 0.0005704500000000 ] - [ 0.0008829300000000, -0.0061119700000000, 0.0069325000000000 ] - [ -0.0019337500000000, 0.0003032900000000, -0.0014024300000000 ] - [ 0.0016392600000000, 0.0000274700000000, 0.0000918200000000 ] - [ 0.0014275800000000, 0.0000326900000000, -0.0000963600000000 ] - [ 0.0016392600000000, -0.0000274700000000, -0.0000918200000000 ] - [ 0.0014275800000000, -0.0000326900000000, 0.0000963600000000 ] - [ 0.0031989700000000, -0.0000307200000000, 0.0006633900000000 ] - [ 0.0001711200000000, 0.0000126600000000, -0.0005704500000000 ] - [ 0.0008829300000000, 0.0061119700000000, -0.0069325000000000 ] - [ -0.0019337500000000, -0.0003032900000000, 0.0014024300000000 ] - [ 0.0012552200000000, 0.0009495400000000, -0.0022955000000000 ] - [ 0.0012552200000000, -0.0009495400000000, 0.0022955000000000 ] - [ 0.0008862700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007457300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008168900000000, -0.0000038200000000, 0.0000257800000000 ] - [ 0.0008168900000000, 0.0000038200000000, -0.0000257800000000 ] - [ 0.0016231300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000838800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015833700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014869600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003614100000000, -0.0007860500000000, -0.0013693100000000 ] - [ 0.0003614100000000, 0.0007860500000000, 0.0013693100000000 ] - [ 0.0010672000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008040500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015342100000000, 0.0000061300000000, -0.0000014100000000 ] - [ 0.0015342100000000, -0.0000061300000000, 0.0000014100000000 ] - [ 0.0017654500000000, 0.0000250700000000, 0.0002679600000000 ] - [ 0.0013924800000000, 0.0000199100000000, -0.0004048300000000 ] - [ 0.0015166900000000, 0.0000247300000000, -0.0000290800000000 ] - [ 0.0013068900000000, 0.0000214000000000, 0.0000254900000000 ] - [ 0.0086931200000000, 0.0057478900000000, -0.0074770800000000 ] - [ -0.0023019200000000, 0.0000624600000000, 0.0006856200000000 ] - [ 0.0086931200000000, -0.0057478900000000, 0.0074770800000000 ] - [ -0.0023019200000000, -0.0000624600000000, -0.0006856200000000 ] - [ 0.0017654500000000, -0.0000250700000000, -0.0002679600000000 ] - [ 0.0013924800000000, -0.0000199100000000, 0.0004048300000000 ] - [ 0.0015166900000000, -0.0000247300000000, 0.0000290800000000 ] - [ 0.0013068900000000, -0.0000214000000000, -0.0000254900000000 ] - [ -0.0013622100000000, 0.0009032100000000, -0.0001192100000000 ] - [ -0.0011027800000000, 0.0008867000000000, 0.0001217900000000 ] - [ -0.0013622100000000, -0.0009032100000000, 0.0001192100000000 ] - [ -0.0011027800000000, -0.0008867000000000, -0.0001217900000000 ] - [ -0.0020026200000000, -0.0005193400000000, -0.0009467200000000 ] - [ 0.0007231000000000, -0.0006959900000000, 0.0008024700000000 ] - [ 0.0079764400000000, -0.0019645700000000, -0.0019140300000000 ] - [ 0.0008059200000000, 0.0003199600000000, -0.0014149800000000 ] - [ -0.0020026200000000, 0.0005193400000000, 0.0009467200000000 ] - [ 0.0007231000000000, 0.0006959900000000, -0.0008024700000000 ] - [ 0.0079764400000000, 0.0019645700000000, 0.0019140300000000 ] - [ 0.0008059200000000, -0.0003199600000000, 0.0014149800000000 ] - [ -0.0020476000000000, 0.0056185000000000, 0.0052697800000000 ] - [ 0.0017606900000000, 0.0010318900000000, -0.0015246300000000 ] - [ -0.0020476000000000, -0.0056185000000000, -0.0052697800000000 ] - [ 0.0017606900000000, -0.0010318900000000, 0.0015246300000000 ] - [ -0.0007320400000000, -0.0006502100000000, 0.0002579300000000 ] - [ -0.0001126300000000, -0.0007374600000000, -0.0003704500000000 ] - [ -0.0025207400000000, 0.0006947700000000, -0.0000374400000000 ] - [ -0.0023274700000000, 0.0006924300000000, 0.0000360700000000 ] - [ -0.0007320400000000, 0.0006502100000000, -0.0002579300000000 ] - [ -0.0001126300000000, 0.0007374600000000, 0.0003704500000000 ] - [ -0.0025207400000000, -0.0006947700000000, 0.0000374400000000 ] - [ -0.0023274700000000, -0.0006924300000000, -0.0000360700000000 ] - [ -0.0028303700000000, -0.0001784600000000, -0.0005550500000000 ] - [ -0.0011684500000000, 0.0000550100000000, 0.0005975500000000 ] - [ 0.0182431100000000, -0.0066784400000000, 0.0055012200000000 ] - [ 0.0037802800000000, -0.0000139600000000, 0.0001180300000000 ] - [ 0.0182431100000000, 0.0066784400000000, -0.0055012200000000 ] - [ 0.0037802800000000, 0.0000139600000000, -0.0001180300000000 ] - [ -0.0028303700000000, 0.0001784600000000, 0.0005550500000000 ] - [ -0.0011684500000000, -0.0000550100000000, -0.0005975500000000 ] - [ -0.0050745500000000, -0.0004259500000000, 0.0006491000000000 ] - [ 0.0004600800000000, 0.0004096700000000, -0.0018143500000000 ] - [ -0.0022422200000000, -0.0002335200000000, 0.0000066600000000 ] - [ -0.0019901000000000, -0.0002056200000000, -0.0000036800000000 ] - [ -0.0022422200000000, 0.0002335200000000, -0.0000066600000000 ] - [ -0.0019901000000000, 0.0002056200000000, 0.0000036800000000 ] - [ -0.0050745500000000, 0.0004259500000000, -0.0006491000000000 ] - [ 0.0004600800000000, -0.0004096700000000, 0.0018143500000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008103900000000, 0.0002146800000000, -0.0005482100000000 ] - [ -0.0008103900000000, -0.0002146800000000, 0.0005482100000000 ] - [ 0.0065134900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015561800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0032934500000000, -0.0002666100000000, 0.0006875900000000 ] - [ 0.0032934500000000, 0.0002666100000000, -0.0006875900000000 ] - [ -0.0011980800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004498900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0480120100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022307100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015668500000000, -0.0002456400000000, -0.0007144400000000 ] - [ -0.0015668500000000, 0.0002456400000000, 0.0007144400000000 ] - [ -0.0018928800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011669100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0057842300000000, -0.0003572600000000, -0.0001877500000000 ] - [ 0.0057842300000000, 0.0003572600000000, 0.0001877500000000 ] - [ -0.0030750900000000, -0.0000412900000000, 0.0006674500000000 ] - [ -0.0000381700000000, -0.0000009400000000, -0.0005716600000000 ] - [ -0.0010392600000000, 0.0061890400000000, -0.0069896400000000 ] - [ 0.0018150500000000, -0.0002936900000000, 0.0014075000000000 ] - [ -0.0016401400000000, 0.0000358000000000, -0.0000920400000000 ] - [ -0.0014294000000000, 0.0000303200000000, 0.0000965900000000 ] - [ -0.0016401400000000, -0.0000358000000000, 0.0000920400000000 ] - [ -0.0014294000000000, -0.0000303200000000, -0.0000965900000000 ] - [ -0.0030750900000000, 0.0000412900000000, -0.0006674500000000 ] - [ -0.0000381700000000, 0.0000009400000000, 0.0005716600000000 ] - [ -0.0010392600000000, -0.0061890400000000, 0.0069896400000000 ] - [ 0.0018150500000000, 0.0002936900000000, -0.0014075000000000 ] - [ -0.0010100400000000, -0.0009492600000000, 0.0022839900000000 ] - [ -0.0010100400000000, 0.0009492600000000, -0.0022839900000000 ] - [ -0.0011264800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009858400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010571100000000, 0.0000040600000000, -0.0000261400000000 ] - [ -0.0010571100000000, -0.0000040600000000, 0.0000261400000000 ] - [ -0.0013819700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003201900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002657000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001696700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016797900000000, 0.0007855200000000, 0.0013682900000000 ] - [ -0.0016797900000000, -0.0007855200000000, -0.0013682900000000 ] - [ -0.0023795200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005165900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002166800000000, -0.0000065300000000, 0.0000013200000000 ] - [ -0.0002166800000000, 0.0000065300000000, -0.0000013200000000 ] - [ -0.0016373100000000, -0.0000381800000000, -0.0002675600000000 ] - [ -0.0012645600000000, -0.0000329200000000, 0.0004036200000000 ] - [ -0.0016438900000000, -0.0000113500000000, 0.0000287300000000 ] - [ -0.0014347600000000, -0.0000077100000000, -0.0000251600000000 ] - [ -0.0086159800000000, -0.0056151600000000, 0.0073745700000000 ] - [ 0.0022888900000000, -0.0000010400000000, -0.0006846300000000 ] - [ -0.0086159800000000, 0.0056151600000000, -0.0073745700000000 ] - [ 0.0022888900000000, 0.0000010400000000, 0.0006846300000000 ] - [ -0.0016373100000000, 0.0000381800000000, 0.0002675600000000 ] - [ -0.0012645600000000, 0.0000329200000000, -0.0004036200000000 ] - [ -0.0016438900000000, 0.0000113500000000, -0.0000287300000000 ] - [ -0.0014347600000000, 0.0000077100000000, 0.0000251600000000 ] - [ 0.0013616200000000, 0.0008927400000000, 0.0001198400000000 ] - [ 0.0011020300000000, 0.0009091000000000, -0.0001223300000000 ] - [ 0.0013616200000000, -0.0008927400000000, -0.0001198400000000 ] - [ 0.0011020300000000, -0.0009091000000000, 0.0001223300000000 ] - [ 0.0040154800000000, -0.0008658900000000, 0.0009531100000000 ] - [ 0.0012809600000000, -0.0006843800000000, -0.0008056500000000 ] - [ -0.0101743100000000, 0.0035627100000000, 0.0021284000000000 ] - [ -0.0028243700000000, 0.0010671300000000, 0.0014152000000000 ] - [ 0.0040154800000000, 0.0008658900000000, -0.0009531100000000 ] - [ 0.0012809600000000, 0.0006843800000000, 0.0008056500000000 ] - [ -0.0101743100000000, -0.0035627100000000, -0.0021284000000000 ] - [ -0.0028243700000000, -0.0010671300000000, -0.0014152000000000 ] - [ 0.0021015900000000, -0.0038190400000000, -0.0052727900000000 ] - [ -0.0017503200000000, 0.0007615200000000, 0.0015228000000000 ] - [ 0.0021015900000000, 0.0038190400000000, 0.0052727900000000 ] - [ -0.0017503200000000, -0.0007615200000000, -0.0015228000000000 ] - [ 0.0027381400000000, -0.0007309200000000, -0.0002572800000000 ] - [ 0.0021195900000000, -0.0006444900000000, 0.0003701600000000 ] - [ 0.0005129100000000, 0.0006862600000000, 0.0000372100000000 ] - [ 0.0003186800000000, 0.0006884300000000, -0.0000356800000000 ] - [ 0.0027381400000000, 0.0007309200000000, 0.0002572800000000 ] - [ 0.0021195900000000, 0.0006444900000000, -0.0003701600000000 ] - [ 0.0005129100000000, -0.0006862600000000, -0.0000372100000000 ] - [ 0.0003186800000000, -0.0006884300000000, 0.0000356800000000 ] - [ 0.0030355600000000, 0.0003239100000000, 0.0005559000000000 ] - [ 0.0013673500000000, 0.0000908400000000, -0.0005991100000000 ] - [ -0.0186480500000000, 0.0066877700000000, -0.0056385300000000 ] - [ -0.0039752700000000, -0.0001543200000000, -0.0001328900000000 ] - [ -0.0186480500000000, -0.0066877700000000, 0.0056385300000000 ] - [ -0.0039752700000000, 0.0001543200000000, 0.0001328900000000 ] - [ 0.0030355600000000, -0.0003239100000000, -0.0005559000000000 ] - [ 0.0013673500000000, -0.0000908400000000, 0.0005991100000000 ] - [ 0.0052741600000000, 0.0005773400000000, -0.0006482100000000 ] - [ -0.0002542200000000, -0.0002597600000000, 0.0018095500000000 ] - [ 0.0020383100000000, 0.0000881900000000, -0.0000068900000000 ] - [ 0.0017884400000000, 0.0000607400000000, 0.0000036800000000 ] - [ 0.0020383100000000, -0.0000881900000000, 0.0000068900000000 ] - [ 0.0017884400000000, -0.0000607400000000, -0.0000036800000000 ] - [ 0.0052741600000000, -0.0005773400000000, 0.0006482100000000 ] - [ -0.0002542200000000, 0.0002597600000000, -0.0018095500000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000072000000000, -0.0002149400000000, 0.0000553900000000 ] - [ 0.0002295500000000, -0.0002149400000000, 0.0000578500000000 ] - [ -0.0000748000000000, 0.0366055000000000, 0.0067285400000000 ] - [ -0.0001187600000000, -0.0000679200000000, -0.0007588400000000 ] - [ 0.0005043400000000, 0.0018222100000000, -0.0004038100000000 ] - [ -0.0007443600000000, 0.0018449200000000, -0.0004117600000000 ] - [ 0.0001169000000000, -0.0003953400000000, 0.0001195800000000 ] - [ 0.0001192100000000, -0.0001201400000000, -0.0002383200000000 ] - [ 0.0005016300000000, -0.1334351000000000, 0.0951895300000000 ] - [ 0.0006613900000000, 0.0004266800000000, -0.0019668700000000 ] - [ -0.0009058400000000, 0.0003193100000000, -0.0000274800000000 ] - [ -0.0004156400000000, 0.0003186800000000, -0.0000248300000000 ] - [ -0.0006618200000000, 0.0005120800000000, 0.0003448200000000 ] - [ -0.0006598500000000, 0.0001582200000000, -0.0002960500000000 ] - [ 0.0010164900000000, -0.0065105500000000, -0.0036922200000000 ] - [ 0.0003066600000000, -0.0064867800000000, -0.0037827400000000 ] - [ -0.0018182700000000, -0.0006232900000000, 0.0003045700000000 ] - [ -0.0005280700000000, -0.0001858500000000, -0.0005566300000000 ] - [ -0.0110333200000000, 0.0102535900000000, -0.0076002200000000 ] - [ 0.0005982000000000, -0.0000009900000000, -0.0000945400000000 ] - [ -0.0000841700000000, 0.0000255300000000, 0.0000426300000000 ] - [ 0.0000185800000000, 0.0000131900000000, -0.0000442000000000 ] - [ 0.0000798100000000, -0.0000388500000000, 0.0000432600000000 ] - [ -0.0000213900000000, -0.0000509400000000, -0.0000446500000000 ] - [ 0.0019391900000000, -0.0006033900000000, 0.0003081100000000 ] - [ 0.0006623800000000, -0.0001712300000000, -0.0005528500000000 ] - [ 0.0107279400000000, 0.0102015900000000, -0.0075047000000000 ] - [ -0.0007141400000000, -0.0000088300000000, -0.0001039900000000 ] - [ 0.0002535900000000, 0.0010989800000000, -0.0002767200000000 ] - [ -0.0000176100000000, 0.0011032400000000, -0.0002759500000000 ] - [ -0.0001205000000000, 0.0000241600000000, 0.0000588100000000 ] - [ -0.0001203200000000, -0.0000094300000000, -0.0000580700000000 ] - [ -0.0001197300000000, 0.0000073600000000, -0.0000007700000000 ] - [ -0.0001212200000000, 0.0000079700000000, -0.0000010000000000 ] - [ 0.0001199400000000, 0.0015402800000000, 0.0011474200000000 ] - [ 0.0001177200000000, -0.0001938400000000, -0.0005623600000000 ] - [ 0.0006590400000000, -0.0000254600000000, 0.0000575800000000 ] - [ 0.0006588500000000, 0.0000090800000000, -0.0000564700000000 ] - [ 0.0001255600000000, -0.0006487200000000, -0.0006316500000000 ] - [ -0.0014447600000000, -0.0006468100000000, -0.0006264700000000 ] - [ -0.0006601600000000, -0.0010847100000000, 0.0014299900000000 ] - [ -0.0006617200000000, 0.0002345500000000, -0.0006094300000000 ] - [ 0.0006654000000000, -0.0000081700000000, -0.0000006500000000 ] - [ 0.0006524200000000, -0.0000086900000000, -0.0000012300000000 ] - [ 0.0000197500000000, -0.0000291300000000, 0.0002257900000000 ] - [ 0.0003003100000000, -0.0001029100000000, -0.0002564800000000 ] - [ 0.0000043400000000, 0.0000089200000000, 0.0000359000000000 ] - [ -0.0001310000000000, 0.0000100300000000, -0.0000364900000000 ] - [ 0.0095863400000000, 0.0012047500000000, -0.0022235500000000 ] - [ -0.0005905700000000, -0.0001288600000000, -0.0004329800000000 ] - [ -0.0095386900000000, 0.0011946700000000, -0.0022148700000000 ] - [ 0.0005795600000000, -0.0001898100000000, -0.0004332000000000 ] - [ 0.0001065300000000, -0.0000148000000000, 0.0002251400000000 ] - [ -0.0001748400000000, -0.0000885000000000, -0.0002559100000000 ] - [ -0.0001363100000000, -0.0000050900000000, 0.0000359400000000 ] - [ -0.0000023500000000, -0.0000043300000000, -0.0000369200000000 ] - [ 0.0000822200000000, 0.0008977300000000, -0.0000673900000000 ] - [ -0.0000470900000000, 0.0008910500000000, 0.0000670700000000 ] - [ -0.0000792300000000, -0.0008971000000000, -0.0000681400000000 ] - [ 0.0000483100000000, -0.0009040000000000, 0.0000680400000000 ] - [ 0.0035451900000000, -0.0000463500000000, -0.0002525600000000 ] - [ 0.0008504000000000, -0.0007473400000000, 0.0001757300000000 ] - [ -0.0024325700000000, 0.0045967400000000, 0.0011811600000000 ] - [ -0.0010640600000000, 0.0006618800000000, 0.0020593000000000 ] - [ -0.0015436400000000, 0.0013284800000000, -0.0002525800000000 ] - [ 0.0011500600000000, 0.0006322100000000, 0.0001804500000000 ] - [ 0.0002247600000000, 0.0029888200000000, 0.0010081800000000 ] - [ -0.0009552900000000, -0.0007298700000000, 0.0020540700000000 ] - [ 0.0037390700000000, 0.0002596600000000, -0.0032367400000000 ] - [ 0.0001901000000000, 0.0006772400000000, 0.0012425500000000 ] - [ -0.0037212300000000, -0.0014826700000000, -0.0032367300000000 ] - [ -0.0001847600000000, -0.0011126600000000, 0.0012424800000000 ] - [ 0.0008357100000000, -0.0006232800000000, -0.0002387700000000 ] - [ 0.0011727900000000, -0.0007587300000000, 0.0002280400000000 ] - [ -0.0009571000000000, 0.0006866000000000, -0.0000422000000000 ] - [ -0.0010844800000000, 0.0006866400000000, 0.0000421200000000 ] - [ 0.0011696500000000, 0.0007570100000000, -0.0002395200000000 ] - [ 0.0008332800000000, 0.0006221300000000, 0.0002280400000000 ] - [ -0.0010447700000000, -0.0006944700000000, -0.0000423600000000 ] - [ -0.0009175500000000, -0.0006940700000000, 0.0000418500000000 ] - [ -0.0002386500000000, -0.0000946000000000, -0.0003209200000000 ] - [ -0.0003782200000000, 0.0000548400000000, 0.0003004100000000 ] - [ -0.0028916100000000, 0.0368050300000000, -0.0361356900000000 ] - [ -0.0002789300000000, 0.0012581000000000, 0.0018413700000000 ] - [ 0.0031319600000000, 0.0387968100000000, -0.0383847300000000 ] - [ 0.0000795800000000, 0.0014459500000000, 0.0018529600000000 ] - [ 0.0004359800000000, -0.0002432200000000, -0.0003249700000000 ] - [ 0.0005667300000000, -0.0000938400000000, 0.0003037300000000 ] - [ -0.0036423100000000, -0.0009399900000000, -0.0012057900000000 ] - [ 0.0002946100000000, 0.0003115900000000, 0.0009113200000000 ] - [ -0.0000993800000000, -0.0000745000000000, -0.0000534300000000 ] - [ -0.0001059900000000, -0.0000783300000000, 0.0000539600000000 ] - [ -0.0000889500000000, 0.0000728800000000, -0.0000533700000000 ] - [ -0.0000794200000000, 0.0000689800000000, 0.0000539700000000 ] - [ 0.0038532700000000, -0.0010800400000000, -0.0012095700000000 ] - [ -0.0000870400000000, 0.0001675800000000, 0.0009136800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008057100000000, -0.0000551000000000, 0.0002407000000000 ] - [ -0.0005672700000000, -0.0000537400000000, 0.0002383200000000 ] - [ -0.0001288100000000, -0.0065006600000000, -0.0134996200000000 ] - [ -0.0001179100000000, 0.0008103100000000, 0.0035436300000000 ] - [ -0.0015551000000000, -0.0003881900000000, 0.0017708800000000 ] - [ 0.0013162900000000, -0.0003507300000000, 0.0017197900000000 ] - [ 0.0001202100000000, -0.0003821000000000, -0.0013418000000000 ] - [ 0.0001187000000000, 0.0002759800000000, 0.0008261300000000 ] - [ 0.0004646000000000, 0.0951894500000000, -0.1473202000000000 ] - [ 0.0006585900000000, -0.0019674500000000, 0.0084609800000000 ] - [ 0.0000551200000000, 0.0000274400000000, 0.0003048600000000 ] - [ -0.0013726000000000, 0.0000257800000000, 0.0003020400000000 ] - [ -0.0006584600000000, 0.0003443700000000, -0.0016412400000000 ] - [ -0.0006595200000000, -0.0002951200000000, 0.0010268700000000 ] - [ 0.0004385200000000, 0.0037070200000000, 0.0220522200000000 ] - [ 0.0008661100000000, 0.0037681000000000, 0.0224288500000000 ] - [ -0.0036849200000000, -0.0003906700000000, -0.0012545800000000 ] - [ 0.0014593200000000, 0.0000920100000000, 0.0011541100000000 ] - [ 0.0097291100000000, -0.0071574600000000, 0.0013450500000000 ] - [ -0.0015277100000000, 0.0006120900000000, 0.0035878100000000 ] - [ 0.0001426300000000, 0.0000187200000000, -0.0002072300000000 ] - [ -0.0002243900000000, 0.0000323600000000, 0.0002062600000000 ] - [ -0.0001434400000000, -0.0000451500000000, -0.0002075500000000 ] - [ 0.0002225100000000, -0.0000311900000000, 0.0002067000000000 ] - [ 0.0038264900000000, -0.0003724300000000, -0.0012509400000000 ] - [ -0.0013306000000000, 0.0001081500000000, 0.0011521300000000 ] - [ -0.0099592000000000, -0.0072225800000000, 0.0013097300000000 ] - [ 0.0013768400000000, 0.0005846400000000, 0.0035927700000000 ] - [ -0.0014049900000000, -0.0006619800000000, 0.0011262900000000 ] - [ 0.0016421000000000, -0.0006599500000000, 0.0011204500000000 ] - [ -0.0001201000000000, -0.0000536200000000, -0.0001868900000000 ] - [ -0.0001201600000000, 0.0000560900000000, 0.0002042300000000 ] - [ -0.0000844500000000, 0.0000010500000000, -0.0000097100000000 ] - [ -0.0001559900000000, 0.0000011500000000, -0.0000101000000000 ] - [ 0.0001153100000000, -0.0016489600000000, -0.0035746700000000 ] - [ 0.0001213900000000, 0.0005974500000000, 0.0019654700000000 ] - [ 0.0006581700000000, 0.0000582600000000, -0.0001689600000000 ] - [ 0.0006579900000000, -0.0000571500000000, 0.0001904700000000 ] - [ -0.0020277900000000, 0.0006296000000000, 0.0007719800000000 ] - [ 0.0007085500000000, 0.0006290800000000, 0.0007684700000000 ] - [ -0.0006595300000000, 0.0014297000000000, -0.0027246000000000 ] - [ -0.0006569600000000, -0.0006088200000000, 0.0015542200000000 ] - [ 0.0006596600000000, 0.0000006600000000, -0.0000113200000000 ] - [ 0.0006564000000000, 0.0000006900000000, -0.0000118100000000 ] - [ 0.0002959000000000, 0.0000456900000000, -0.0005576700000000 ] - [ -0.0004338400000000, 0.0000439300000000, 0.0005853900000000 ] - [ -0.0002233000000000, 0.0000065100000000, -0.0000961800000000 ] - [ 0.0001026700000000, 0.0000017900000000, 0.0000955600000000 ] - [ -0.0132352400000000, -0.0038376700000000, 0.0001091600000000 ] - [ 0.0023486100000000, 0.0004826400000000, 0.0021340100000000 ] - [ 0.0133045800000000, -0.0039083300000000, 0.0000696200000000 ] - [ -0.0023252200000000, 0.0004135300000000, 0.0021360800000000 ] - [ -0.0001639500000000, 0.0000615600000000, -0.0005566700000000 ] - [ 0.0005676700000000, 0.0000596400000000, 0.0005837500000000 ] - [ 0.0000876100000000, -0.0000089200000000, -0.0000961000000000 ] - [ -0.0002376300000000, -0.0000137700000000, 0.0000956100000000 ] - [ -0.0002436100000000, 0.0009152100000000, 0.0002697400000000 ] - [ 0.0002091000000000, 0.0008827500000000, -0.0002706400000000 ] - [ 0.0002438600000000, -0.0008797500000000, 0.0002699400000000 ] - [ -0.0002080900000000, -0.0009117800000000, -0.0002708400000000 ] - [ -0.0024682100000000, -0.0010189800000000, 0.0014226900000000 ] - [ 0.0023578200000000, -0.0006167900000000, -0.0014128700000000 ] - [ -0.0016463700000000, 0.0028949200000000, 0.0104703300000000 ] - [ -0.0025133200000000, 0.0015827700000000, -0.0047237300000000 ] - [ 0.0044674000000000, 0.0003563500000000, 0.0014268100000000 ] - [ -0.0003441300000000, 0.0007625600000000, -0.0014153400000000 ] - [ -0.0005598800000000, 0.0013505000000000, 0.0102954100000000 ] - [ 0.0005136900000000, 0.0002136300000000, -0.0047199700000000 ] - [ 0.0052935600000000, -0.0023053600000000, 0.0023295000000000 ] - [ -0.0015633700000000, 0.0014933400000000, -0.0033290500000000 ] - [ -0.0052519600000000, -0.0040923800000000, 0.0023915100000000 ] - [ 0.0015516300000000, -0.0003084200000000, -0.0033358900000000 ] - [ 0.0015318500000000, -0.0007530700000000, 0.0005744200000000 ] - [ 0.0005088700000000, -0.0006451200000000, -0.0005701900000000 ] - [ -0.0011199900000000, 0.0006931400000000, 0.0001105900000000 ] - [ -0.0008383900000000, 0.0006946500000000, -0.0001110900000000 ] - [ 0.0004789400000000, 0.0006270300000000, 0.0005755700000000 ] - [ 0.0014983200000000, 0.0007353100000000, -0.0005724700000000 ] - [ -0.0008866600000000, -0.0006872600000000, 0.0001102400000000 ] - [ -0.0011697900000000, -0.0006855200000000, -0.0001110500000000 ] - [ -0.0017711200000000, -0.0002237700000000, 0.0011511500000000 ] - [ 0.0010828800000000, 0.0001815100000000, -0.0011587100000000 ] - [ 0.0029011900000000, -0.0335427900000000, 0.0494079900000000 ] - [ 0.0018767000000000, -0.0051507400000000, -0.0106473800000000 ] - [ -0.0026954600000000, -0.0311395300000000, 0.0476394500000000 ] - [ -0.0021012900000000, -0.0050586000000000, -0.0106563100000000 ] - [ 0.0019715800000000, -0.0003675000000000, 0.0011533600000000 ] - [ -0.0008751000000000, 0.0000364500000000, -0.0011607100000000 ] - [ 0.0057816400000000, 0.0009854800000000, 0.0027239800000000 ] - [ -0.0014072200000000, -0.0000748800000000, -0.0024133600000000 ] - [ -0.0000565600000000, -0.0000778700000000, 0.0001730500000000 ] - [ -0.0001636600000000, -0.0000714400000000, -0.0001729200000000 ] - [ -0.0001458900000000, 0.0000664600000000, 0.0001726100000000 ] - [ -0.0000373000000000, 0.0000723800000000, -0.0001723000000000 ] - [ -0.0055542000000000, 0.0008408600000000, 0.0027251800000000 ] - [ 0.0016042600000000, -0.0002174900000000, -0.0024214700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015567900000000, -0.0005629200000000, 0.0019205900000000 ] - [ 0.0063200300000000, 0.0079282100000000, -0.0105021700000000 ] - [ 0.0027562200000000, 0.0009434500000000, -0.0026511400000000 ] - [ 0.0002059400000000, 0.0004656600000000, 0.0011550200000000 ] - [ 0.0002059400000000, 0.0004656600000000, -0.0011550200000000 ] - [ 0.0027562200000000, 0.0009434500000000, 0.0026511400000000 ] - [ 0.0063200300000000, 0.0079282100000000, 0.0105021700000000 ] - [ -0.0015567900000000, -0.0005629200000000, -0.0019205900000000 ] - [ 0.0038015200000000, -0.0018932000000000, -0.0037725700000000 ] - [ 0.0007596300000000, -0.0005964900000000, 0.0013991800000000 ] - [ -0.0025258700000000, 0.0006536400000000, 0.0014549400000000 ] - [ 0.0003290600000000, -0.0108222800000000, -0.0098022300000000 ] - [ 0.0003290600000000, -0.0108222800000000, 0.0098022300000000 ] - [ -0.0025258700000000, 0.0006536400000000, -0.0014549400000000 ] - [ 0.0007596300000000, -0.0005964900000000, -0.0013991800000000 ] - [ 0.0038015200000000, -0.0018932000000000, 0.0037725700000000 ] - [ -0.1688195900000000, 0.0104246000000000, 0.0000000000000000 ] - [ -0.0040679700000000, -0.0000869000000000, 0.0000000000000000 ] - [ -0.0015758300000000, 0.0005941500000000, -0.0052865700000000 ] - [ -0.0015758300000000, 0.0005941500000000, 0.0052865700000000 ] - [ 0.0034199500000000, 0.0007506700000000, 0.0019268400000000 ] - [ 0.0034199500000000, 0.0007506700000000, -0.0019268400000000 ] - [ 0.0034844400000000, -0.0005371800000000, 0.0000000000000000 ] - [ 0.0001632100000000, -0.0000165100000000, 0.0000000000000000 ] - [ -0.0081090300000000, -0.0008493700000000, 0.0000187900000000 ] - [ -0.0081090300000000, -0.0008493700000000, -0.0000187900000000 ] - [ -0.0007410800000000, 0.0016953100000000, 0.0000000000000000 ] - [ -0.0029716600000000, 0.0002879300000000, 0.0000000000000000 ] - [ 0.0015418000000000, 0.0000510900000000, -0.0002486600000000 ] - [ 0.0018901800000000, -0.0000634700000000, 0.0002257200000000 ] - [ 0.0019059800000000, 0.0000099200000000, 0.0003993000000000 ] - [ 0.0010793600000000, -0.0002379300000000, -0.0006192500000000 ] - [ 0.0010793600000000, -0.0002379300000000, 0.0006192500000000 ] - [ 0.0019059800000000, 0.0000099200000000, -0.0003993000000000 ] - [ 0.0018901800000000, -0.0000634700000000, -0.0002257200000000 ] - [ 0.0015418000000000, 0.0000510900000000, 0.0002486600000000 ] - [ 0.0023615600000000, -0.0000442000000000, 0.0002309100000000 ] - [ 0.0019892400000000, 0.0002365100000000, -0.0004998700000000 ] - [ 0.0007145900000000, -0.0000634500000000, -0.0001702800000000 ] - [ 0.0009249800000000, 0.0000703400000000, 0.0001570800000000 ] - [ 0.0009249800000000, 0.0000703400000000, -0.0001570800000000 ] - [ 0.0007145900000000, -0.0000634500000000, 0.0001702800000000 ] - [ 0.0019892400000000, 0.0002365100000000, 0.0004998700000000 ] - [ 0.0023615600000000, -0.0000442000000000, -0.0002309100000000 ] - [ 0.0026857000000000, 0.0000324900000000, 0.0000000000000000 ] - [ 0.0024555500000000, 0.0000177800000000, 0.0000000000000000 ] - [ 0.0024133000000000, 0.0000516200000000, 0.0001719500000000 ] - [ 0.0024133000000000, 0.0000516200000000, -0.0001719500000000 ] - [ 0.0025704700000000, 0.0000983600000000, -0.0006922400000000 ] - [ 0.0025704700000000, 0.0000983600000000, 0.0006922400000000 ] - [ 0.0033754900000000, -0.0001094800000000, 0.0000000000000000 ] - [ 0.0017000900000000, -0.0000143400000000, 0.0000000000000000 ] - [ 0.0025672200000000, -0.0000261400000000, -0.0000653800000000 ] - [ 0.0025672200000000, -0.0000261400000000, 0.0000653800000000 ] - [ 0.0026116100000000, -0.0000553600000000, 0.0000000000000000 ] - [ 0.0023062800000000, 0.0000034300000000, 0.0000000000000000 ] - [ -0.0018461100000000, 0.0014025100000000, -0.0022124500000000 ] - [ -0.0018461100000000, 0.0014025100000000, 0.0022124500000000 ] - [ -0.0037128000000000, -0.0018384300000000, 0.0000000000000000 ] - [ -0.0000936800000000, -0.0008139700000000, 0.0000000000000000 ] - [ 0.0120610400000000, -0.0010713200000000, 0.0011957300000000 ] - [ 0.0120610400000000, -0.0010713200000000, -0.0011957300000000 ] - [ 0.0301649700000000, 0.0053343500000000, 0.0000000000000000 ] - [ 0.0015869300000000, 0.0009104100000000, 0.0000000000000000 ] - [ 0.0190592700000000, 0.0036395100000000, 0.0000000000000000 ] - [ 0.0046858500000000, 0.0006380800000000, 0.0000000000000000 ] - [ 0.0017541800000000, -0.0006607800000000, 0.0034748900000000 ] - [ 0.0017541800000000, -0.0006607800000000, -0.0034748900000000 ] - [ -0.0020880300000000, 0.0009291800000000, 0.0009985000000000 ] - [ -0.0020880300000000, 0.0009291800000000, -0.0009985000000000 ] - [ -0.0035066300000000, -0.0008721400000000, 0.0000000000000000 ] - [ -0.0012337700000000, -0.0009346400000000, 0.0000000000000000 ] - [ -0.0013995400000000, -0.0006850200000000, 0.0000598100000000 ] - [ -0.0013995400000000, -0.0006850200000000, -0.0000598100000000 ] - [ -0.0036259800000000, 0.0006898200000000, 0.0000000000000000 ] - [ -0.0032018600000000, 0.0007063600000000, 0.0000000000000000 ] - [ -0.0015441800000000, 0.0006851600000000, 0.0000000000000000 ] - [ -0.0012703700000000, 0.0006894400000000, 0.0000000000000000 ] - [ -0.0034186200000000, -0.0007017200000000, -0.0001695200000000 ] - [ -0.0034186200000000, -0.0007017200000000, 0.0001695200000000 ] - [ 0.0057667200000000, -0.0009079600000000, -0.0100646500000000 ] - [ 0.0057667200000000, -0.0009079600000000, 0.0100646500000000 ] - [ -0.0058996000000000, -0.0001570200000000, 0.0000000000000000 ] - [ 0.0003545400000000, 0.0000899900000000, 0.0000000000000000 ] - [ -0.0026632200000000, -0.0000567600000000, 0.0048960600000000 ] - [ -0.0026632200000000, -0.0000567600000000, -0.0048960600000000 ] - [ 0.0866339000000000, -0.0108150900000000, 0.0000000000000000 ] - [ 0.0029688700000000, 0.0000548600000000, 0.0000000000000000 ] - [ -0.0033019100000000, -0.0001569400000000, 0.0003502600000000 ] - [ -0.0033019100000000, -0.0001569400000000, -0.0003502600000000 ] - [ -0.0042527300000000, -0.0002109800000000, 0.0000000000000000 ] - [ -0.0019848300000000, -0.0002187400000000, 0.0000000000000000 ] - [ -0.0040069300000000, 0.0004485200000000, -0.0007707500000000 ] - [ -0.0040069300000000, 0.0004485200000000, 0.0007707500000000 ] - [ -0.0038971300000000, 0.0002089900000000, 0.0000000000000000 ] - [ -0.0026949900000000, 0.0001044900000000, 0.0000000000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018070200000000, 0.0005667700000000, -0.0019261700000000 ] - [ -0.0061532200000000, -0.0080731100000000, 0.0106670800000000 ] - [ -0.0029749200000000, -0.0009240500000000, 0.0026212100000000 ] - [ -0.0004512900000000, -0.0004649500000000, -0.0011484900000000 ] - [ -0.0004512900000000, -0.0004649500000000, 0.0011484900000000 ] - [ -0.0029749200000000, -0.0009240500000000, -0.0026212100000000 ] - [ -0.0061532200000000, -0.0080731100000000, -0.0106670800000000 ] - [ 0.0018070200000000, 0.0005667700000000, 0.0019261700000000 ] - [ -0.0024713200000000, 0.0018643000000000, 0.0037386800000000 ] - [ 0.0005512100000000, 0.0005957200000000, -0.0013918000000000 ] - [ 0.0012218500000000, -0.0006590900000000, -0.0014494700000000 ] - [ -0.0015933900000000, 0.0109397200000000, 0.0098875800000000 ] - [ -0.0015933900000000, 0.0109397200000000, -0.0098875800000000 ] - [ 0.0012218500000000, -0.0006590900000000, 0.0014494700000000 ] - [ 0.0005512100000000, 0.0005957200000000, 0.0013918000000000 ] - [ -0.0024713200000000, 0.0018643000000000, -0.0037386800000000 ] - [ 0.1732372200000000, -0.0121235500000000, 0.0000000000000000 ] - [ 0.0041923100000000, 0.0000724400000000, 0.0000000000000000 ] - [ 0.0013959100000000, -0.0005772000000000, 0.0052652400000000 ] - [ 0.0013959100000000, -0.0005772000000000, -0.0052652400000000 ] - [ -0.0034217100000000, -0.0006963200000000, -0.0019305800000000 ] - [ -0.0034217100000000, -0.0006963200000000, 0.0019305800000000 ] - [ -0.0034204800000000, 0.0004718800000000, 0.0000000000000000 ] - [ -0.0001541900000000, -0.0000462900000000, 0.0000000000000000 ] - [ 0.0082501600000000, 0.0008880600000000, 0.0000133800000000 ] - [ 0.0082501600000000, 0.0008880600000000, -0.0000133800000000 ] - [ 0.0005303800000000, -0.0016985200000000, 0.0000000000000000 ] - [ 0.0028197500000000, -0.0003017700000000, 0.0000000000000000 ] - [ -0.0012991500000000, -0.0000511400000000, 0.0002467000000000 ] - [ -0.0016443300000000, 0.0000629700000000, -0.0002234600000000 ] - [ -0.0021407500000000, -0.0000089600000000, -0.0003988400000000 ] - [ -0.0013132800000000, 0.0002385300000000, 0.0006205000000000 ] - [ -0.0013132800000000, 0.0002385300000000, -0.0006205000000000 ] - [ -0.0021407500000000, -0.0000089600000000, 0.0003988400000000 ] - [ -0.0016443300000000, 0.0000629700000000, 0.0002234600000000 ] - [ -0.0012991500000000, -0.0000511400000000, -0.0002467000000000 ] - [ -0.0010391800000000, 0.0000430500000000, -0.0002297000000000 ] - [ -0.0006672500000000, -0.0002375900000000, 0.0005013200000000 ] - [ -0.0020284100000000, 0.0000634100000000, 0.0001692000000000 ] - [ -0.0022368200000000, -0.0000697400000000, -0.0001551300000000 ] - [ -0.0022368200000000, -0.0000697400000000, 0.0001551300000000 ] - [ -0.0020284100000000, 0.0000634100000000, -0.0001692000000000 ] - [ -0.0006672500000000, -0.0002375900000000, -0.0005013200000000 ] - [ -0.0010391800000000, 0.0000430500000000, 0.0002297000000000 ] - [ -0.0025446200000000, -0.0000468600000000, 0.0000000000000000 ] - [ -0.0023152100000000, -0.0000323500000000, 0.0000000000000000 ] - [ -0.0025374700000000, -0.0000368200000000, -0.0001722300000000 ] - [ -0.0025374700000000, -0.0000368200000000, 0.0001722300000000 ] - [ -0.0025627300000000, -0.0000339200000000, 0.0006865300000000 ] - [ -0.0025627300000000, -0.0000339200000000, -0.0006865300000000 ] - [ -0.0033607600000000, 0.0000448200000000, 0.0000000000000000 ] - [ -0.0017013900000000, -0.0000498300000000, 0.0000000000000000 ] - [ -0.0024270300000000, 0.0000408000000000, 0.0000645200000000 ] - [ -0.0024270300000000, 0.0000408000000000, -0.0000645200000000 ] - [ -0.0027368300000000, 0.0000406600000000, 0.0000000000000000 ] - [ -0.0024300100000000, -0.0000183900000000, 0.0000000000000000 ] - [ 0.0018392600000000, 0.0003867800000000, 0.0022149100000000 ] - [ 0.0018392600000000, 0.0003867800000000, -0.0022149100000000 ] - [ 0.0037088300000000, 0.0000507000000000, 0.0000000000000000 ] - [ 0.0000840800000000, -0.0009804700000000, 0.0000000000000000 ] - [ -0.0100525700000000, -0.0003011500000000, -0.0012732300000000 ] - [ -0.0100525700000000, -0.0003011500000000, 0.0012732300000000 ] - [ -0.0302089100000000, -0.0035905300000000, 0.0000000000000000 ] - [ -0.0035729300000000, 0.0004709400000000, 0.0000000000000000 ] - [ -0.0170325700000000, -0.0021468100000000, 0.0000000000000000 ] - [ -0.0026697900000000, 0.0007417700000000, 0.0000000000000000 ] - [ -0.0037224900000000, -0.0007178500000000, -0.0034625100000000 ] - [ -0.0037224900000000, -0.0007178500000000, 0.0034625100000000 ] - [ 0.0020811200000000, 0.0008662300000000, -0.0009896700000000 ] - [ 0.0020811200000000, 0.0008662300000000, 0.0009896700000000 ] - [ 0.0034786400000000, -0.0009228000000000, 0.0000000000000000 ] - [ 0.0012345300000000, -0.0008616300000000, 0.0000000000000000 ] - [ 0.0033986900000000, -0.0006961500000000, -0.0000591300000000 ] - [ 0.0033986900000000, -0.0006961500000000, 0.0000591300000000 ] - [ 0.0016117300000000, 0.0006909900000000, 0.0000000000000000 ] - [ 0.0011870800000000, 0.0006748400000000, 0.0000000000000000 ] - [ 0.0035422400000000, 0.0006955700000000, 0.0000000000000000 ] - [ 0.0032701100000000, 0.0006916900000000, 0.0000000000000000 ] - [ 0.0014041700000000, -0.0006796600000000, 0.0001693000000000 ] - [ 0.0014041700000000, -0.0006796600000000, -0.0001693000000000 ] - [ -0.0056064500000000, 0.0010786400000000, 0.0100742300000000 ] - [ -0.0056064500000000, 0.0010786400000000, -0.0100742300000000 ] - [ 0.0056888200000000, 0.0000066900000000, 0.0000000000000000 ] - [ -0.0005445700000000, -0.0002331300000000, 0.0000000000000000 ] - [ 0.0024654600000000, 0.0001987800000000, -0.0048458700000000 ] - [ 0.0024654600000000, 0.0001987800000000, 0.0048458700000000 ] - [ -0.0926157800000000, 0.0118665000000000, 0.0000000000000000 ] - [ -0.0027832100000000, -0.0002077400000000, 0.0000000000000000 ] - [ 0.0034953800000000, 0.0003011600000000, -0.0003469300000000 ] - [ 0.0034953800000000, 0.0003011600000000, 0.0003469300000000 ] - [ 0.0040351100000000, 0.0000631600000000, 0.0000000000000000 ] - [ 0.0017699500000000, 0.0000734000000000, 0.0000000000000000 ] - [ 0.0037949100000000, -0.0003038500000000, 0.0007718400000000 ] - [ 0.0037949100000000, -0.0003038500000000, -0.0007718400000000 ] - [ 0.0040855900000000, -0.0003525100000000, 0.0000000000000000 ] - [ 0.0028921400000000, -0.0002495600000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001880200000000, -0.0002763300000000, 0.0005669600000000 ] - [ 0.0063118000000000, 0.0009409400000000, -0.0040855300000000 ] - [ -0.0001824100000000, 0.0002571400000000, 0.0001501000000000 ] - [ -0.0001149300000000, 0.0000895500000000, 0.0000466700000000 ] - [ -0.0001149300000000, 0.0000895500000000, -0.0000466700000000 ] - [ -0.0001824100000000, 0.0002571400000000, -0.0001501000000000 ] - [ 0.0063118000000000, 0.0009409400000000, 0.0040855300000000 ] - [ 0.0001880200000000, -0.0002763300000000, -0.0005669600000000 ] - [ 0.0006948800000000, -0.0006038300000000, -0.0003845400000000 ] - [ 0.0006522000000000, -0.0001770200000000, 0.0001004200000000 ] - [ -0.0003588000000000, -0.0000094700000000, -0.0006020300000000 ] - [ -0.0068704100000000, 0.0102169700000000, 0.0072384100000000 ] - [ -0.0068704100000000, 0.0102169700000000, -0.0072384100000000 ] - [ -0.0003588000000000, -0.0000094700000000, 0.0006020300000000 ] - [ 0.0006522000000000, -0.0001770200000000, -0.0001004200000000 ] - [ 0.0006948800000000, -0.0006038300000000, 0.0003845400000000 ] - [ 0.0114143700000000, -0.0547909500000000, 0.0000000000000000 ] - [ -0.0000146300000000, -0.0002736300000000, 0.0000000000000000 ] - [ 0.0005132600000000, -0.0003821300000000, -0.0006539700000000 ] - [ 0.0005132600000000, -0.0003821300000000, 0.0006539700000000 ] - [ -0.0010162300000000, 0.0007649100000000, -0.0001430800000000 ] - [ -0.0010162300000000, 0.0007649100000000, 0.0001430800000000 ] - [ -0.0004006300000000, -0.0005983300000000, 0.0000000000000000 ] - [ 0.0001719000000000, -0.0001342400000000, 0.0000000000000000 ] - [ 0.0009288300000000, 0.0019188200000000, 0.0027891700000000 ] - [ 0.0009288300000000, 0.0019188200000000, -0.0027891700000000 ] - [ -0.0017065900000000, 0.0044433900000000, 0.0000000000000000 ] - [ -0.0003621300000000, 0.0000433800000000, 0.0000000000000000 ] - [ 0.0001370400000000, -0.0000046100000000, 0.0000024400000000 ] - [ 0.0001397700000000, -0.0000024900000000, 0.0000007000000000 ] - [ 0.0000813000000000, 0.0000190800000000, 0.0000257000000000 ] - [ -0.0000763000000000, 0.0001297900000000, 0.0000600900000000 ] - [ -0.0000763000000000, 0.0001297900000000, -0.0000600900000000 ] - [ 0.0000813000000000, 0.0000190800000000, -0.0000257000000000 ] - [ 0.0001397700000000, -0.0000024900000000, -0.0000007000000000 ] - [ 0.0001370400000000, -0.0000046100000000, -0.0000024400000000 ] - [ 0.0006906300000000, -0.0000212100000000, 0.0000531100000000 ] - [ 0.0006852300000000, -0.0000949600000000, 0.0000510600000000 ] - [ -0.0006430100000000, 0.0000027200000000, 0.0000056400000000 ] - [ -0.0006392900000000, 0.0000016200000000, 0.0000008200000000 ] - [ -0.0006392900000000, 0.0000016200000000, -0.0000008200000000 ] - [ -0.0006430100000000, 0.0000027200000000, -0.0000056400000000 ] - [ 0.0006852300000000, -0.0000949600000000, -0.0000510600000000 ] - [ 0.0006906300000000, -0.0000212100000000, -0.0000531100000000 ] - [ 0.0001069700000000, -0.0000067500000000, 0.0000000000000000 ] - [ 0.0000925800000000, -0.0000061900000000, 0.0000000000000000 ] - [ -0.0000210600000000, 0.0000165500000000, 0.0000177600000000 ] - [ -0.0000210600000000, 0.0000165500000000, -0.0000177600000000 ] - [ 0.0000100300000000, 0.0000539000000000, 0.0000056500000000 ] - [ 0.0000100300000000, 0.0000539000000000, -0.0000056500000000 ] - [ 0.0000694500000000, -0.0000327200000000, 0.0000000000000000 ] - [ 0.0000566500000000, -0.0000265700000000, 0.0000000000000000 ] - [ 0.0001015200000000, 0.0000082000000000, 0.0000039500000000 ] - [ 0.0001015200000000, 0.0000082000000000, -0.0000039500000000 ] - [ -0.0000179300000000, -0.0000331500000000, 0.0000000000000000 ] - [ -0.0000769900000000, -0.0000275000000000, 0.0000000000000000 ] - [ -0.0001236600000000, 0.0017412600000000, -0.0001170900000000 ] - [ -0.0001236600000000, 0.0017412600000000, 0.0001170900000000 ] - [ -0.0003583900000000, -0.0023324200000000, 0.0000000000000000 ] - [ -0.0001373500000000, -0.0010233000000000, 0.0000000000000000 ] - [ 0.0010243700000000, 0.0040547600000000, 0.0009087100000000 ] - [ 0.0010243700000000, 0.0040547600000000, -0.0009087100000000 ] - [ 0.0020785500000000, 0.0061107400000000, 0.0000000000000000 ] - [ -0.0009426100000000, 0.0006673700000000, 0.0000000000000000 ] - [ 0.0010622200000000, 0.0056370400000000, 0.0000000000000000 ] - [ 0.0009767600000000, 0.0005561600000000, 0.0000000000000000 ] - [ -0.0001658200000000, -0.0014814900000000, -0.0004316700000000 ] - [ -0.0001658200000000, -0.0014814900000000, 0.0004316700000000 ] - [ -0.0000310300000000, 0.0009137100000000, 0.0000081800000000 ] - [ -0.0000310300000000, 0.0009137100000000, -0.0000081800000000 ] - [ -0.0000881600000000, -0.0009104900000000, 0.0000000000000000 ] - [ -0.0000147700000000, -0.0009004400000000, 0.0000000000000000 ] - [ 0.0009734600000000, -0.0006895800000000, -0.0000042400000000 ] - [ 0.0009734600000000, -0.0006895800000000, 0.0000042400000000 ] - [ -0.0010686800000000, 0.0006718100000000, 0.0000000000000000 ] - [ -0.0010315500000000, 0.0006879000000000, 0.0000000000000000 ] - [ 0.0009701000000000, 0.0006894100000000, 0.0000000000000000 ] - [ 0.0009861200000000, 0.0006887100000000, 0.0000000000000000 ] - [ -0.0010514200000000, -0.0006793100000000, -0.0000244300000000 ] - [ -0.0010514200000000, -0.0006793100000000, 0.0000244300000000 ] - [ -0.0009966700000000, -0.0050232000000000, 0.0004632300000000 ] - [ -0.0009966700000000, -0.0050232000000000, -0.0004632300000000 ] - [ 0.0006574900000000, 0.0002851800000000, 0.0000000000000000 ] - [ 0.0000822600000000, -0.0000160800000000, 0.0000000000000000 ] - [ -0.0004544300000000, 0.0000375200000000, 0.0000775600000000 ] - [ -0.0004544300000000, 0.0000375200000000, -0.0000775600000000 ] - [ -0.0134507900000000, 0.0165867400000000, 0.0000000000000000 ] - [ 0.0004874600000000, 0.0007221800000000, 0.0000000000000000 ] - [ 0.0000669600000000, 0.0000719200000000, -0.0000033400000000 ] - [ 0.0000669600000000, 0.0000719200000000, 0.0000033400000000 ] - [ -0.0002313000000000, 0.0000200000000000, 0.0000000000000000 ] - [ -0.0003042700000000, -0.0000839800000000, 0.0000000000000000 ] - [ -0.0000070500000000, -0.0000327200000000, -0.0001398200000000 ] - [ -0.0000070500000000, -0.0000327200000000, 0.0001398200000000 ] - [ 0.0000435400000000, -0.0000668300000000, 0.0000000000000000 ] - [ 0.0000568100000000, -0.0000683800000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000497100000000, 0.0002764700000000, -0.0005614700000000 ] - [ -0.0060721400000000, -0.0008671200000000, 0.0040551500000000 ] - [ -0.0000542400000000, -0.0002671200000000, -0.0001569800000000 ] - [ -0.0001263800000000, -0.0000906700000000, -0.0000464700000000 ] - [ -0.0001263800000000, -0.0000906700000000, 0.0000464700000000 ] - [ -0.0000542400000000, -0.0002671200000000, 0.0001569800000000 ] - [ -0.0060721400000000, -0.0008671200000000, -0.0040551500000000 ] - [ 0.0000497100000000, 0.0002764700000000, 0.0005614700000000 ] - [ 0.0006244700000000, 0.0006222000000000, 0.0003789900000000 ] - [ 0.0006653500000000, 0.0001787300000000, -0.0000995100000000 ] - [ -0.0009569400000000, 0.0000009800000000, 0.0005955900000000 ] - [ 0.0054289300000000, -0.0102388800000000, -0.0071415400000000 ] - [ 0.0054289300000000, -0.0102388800000000, 0.0071415400000000 ] - [ -0.0009569400000000, 0.0000009800000000, -0.0005955900000000 ] - [ 0.0006653500000000, 0.0001787300000000, 0.0000995100000000 ] - [ 0.0006244700000000, 0.0006222000000000, -0.0003789900000000 ] - [ -0.0111074700000000, 0.0562171900000000, 0.0000000000000000 ] - [ 0.0001451700000000, 0.0002612100000000, 0.0000000000000000 ] - [ -0.0006578500000000, 0.0003894700000000, 0.0006582500000000 ] - [ -0.0006578500000000, 0.0003894700000000, -0.0006582500000000 ] - [ 0.0010146900000000, -0.0006926100000000, 0.0001451800000000 ] - [ 0.0010146900000000, -0.0006926100000000, -0.0001451800000000 ] - [ 0.0004034500000000, 0.0005268800000000, 0.0000000000000000 ] - [ -0.0001725900000000, 0.0000707800000000, 0.0000000000000000 ] - [ -0.0008090200000000, -0.0018928100000000, -0.0028233900000000 ] - [ -0.0008090200000000, -0.0018928100000000, 0.0028233900000000 ] - [ 0.0016882000000000, -0.0044597700000000, 0.0000000000000000 ] - [ 0.0002280700000000, -0.0000587100000000, 0.0000000000000000 ] - [ 0.0001041600000000, 0.0000051100000000, -0.0000030500000000 ] - [ 0.0001019600000000, 0.0000029600000000, -0.0000008400000000 ] - [ -0.0003189800000000, -0.0000197300000000, -0.0000258300000000 ] - [ -0.0001635100000000, -0.0001300400000000, -0.0000600800000000 ] - [ -0.0001635100000000, -0.0001300400000000, 0.0000600800000000 ] - [ -0.0003189800000000, -0.0000197300000000, 0.0000258300000000 ] - [ 0.0001019600000000, 0.0000029600000000, 0.0000008400000000 ] - [ 0.0001041600000000, 0.0000051100000000, 0.0000030500000000 ] - [ 0.0006284100000000, 0.0000218900000000, -0.0000534600000000 ] - [ 0.0006338500000000, 0.0000951900000000, -0.0000516700000000 ] - [ -0.0006735200000000, -0.0000033000000000, -0.0000062000000000 ] - [ -0.0006768800000000, -0.0000020600000000, -0.0000011400000000 ] - [ -0.0006768800000000, -0.0000020600000000, 0.0000011400000000 ] - [ -0.0006735200000000, -0.0000033000000000, 0.0000062000000000 ] - [ 0.0006338500000000, 0.0000951900000000, 0.0000516700000000 ] - [ 0.0006284100000000, 0.0000218900000000, 0.0000534600000000 ] - [ 0.0000282600000000, -0.0000072100000000, 0.0000000000000000 ] - [ 0.0000424400000000, -0.0000078200000000, 0.0000000000000000 ] - [ -0.0001096800000000, -0.0000022200000000, -0.0000177500000000 ] - [ -0.0001096800000000, -0.0000022200000000, 0.0000177500000000 ] - [ -0.0000073100000000, 0.0000092700000000, -0.0000069000000000 ] - [ -0.0000073100000000, 0.0000092700000000, 0.0000069000000000 ] - [ -0.0000671000000000, -0.0000308000000000, 0.0000000000000000 ] - [ -0.0000558000000000, -0.0000371200000000, 0.0000000000000000 ] - [ 0.0000337800000000, 0.0000062400000000, -0.0000040200000000 ] - [ 0.0000337800000000, 0.0000062400000000, 0.0000040200000000 ] - [ -0.0001138700000000, 0.0000188800000000, 0.0000000000000000 ] - [ -0.0000543800000000, 0.0000132100000000, 0.0000000000000000 ] - [ 0.0001214400000000, 0.0000627000000000, 0.0001147800000000 ] - [ 0.0001214400000000, 0.0000627000000000, -0.0001147800000000 ] - [ 0.0003616300000000, 0.0005258000000000, 0.0000000000000000 ] - [ 0.0001357100000000, -0.0007730700000000, 0.0000000000000000 ] - [ 0.0009855300000000, -0.0054209000000000, -0.0009526400000000 ] - [ 0.0009855300000000, -0.0054209000000000, 0.0009526400000000 ] - [ -0.0041207500000000, -0.0047454900000000, 0.0000000000000000 ] - [ -0.0010603400000000, 0.0007129000000000, 0.0000000000000000 ] - [ 0.0008877800000000, -0.0056682500000000, 0.0000000000000000 ] - [ 0.0010358100000000, 0.0008232200000000, 0.0000000000000000 ] - [ -0.0018527900000000, 0.0001006600000000, 0.0004496300000000 ] - [ -0.0018527900000000, 0.0001006600000000, -0.0004496300000000 ] - [ 0.0000295700000000, 0.0008823500000000, -0.0000070800000000 ] - [ 0.0000295700000000, 0.0008823500000000, 0.0000070800000000 ] - [ 0.0000859200000000, -0.0008856800000000, 0.0000000000000000 ] - [ 0.0000141200000000, -0.0008962200000000, 0.0000000000000000 ] - [ 0.0010324900000000, -0.0006909900000000, 0.0000043100000000 ] - [ 0.0010324900000000, -0.0006909900000000, -0.0000043100000000 ] - [ -0.0009419200000000, 0.0007081600000000, 0.0000000000000000 ] - [ -0.0009786200000000, 0.0006926900000000, 0.0000000000000000 ] - [ 0.0010352500000000, 0.0006909100000000, 0.0000000000000000 ] - [ 0.0010192500000000, 0.0006914500000000, 0.0000000000000000 ] - [ -0.0009586800000000, -0.0007014300000000, 0.0000235800000000 ] - [ -0.0009586800000000, -0.0007014300000000, -0.0000235800000000 ] - [ 0.0012286600000000, 0.0051364100000000, -0.0004658500000000 ] - [ 0.0012286600000000, 0.0051364100000000, 0.0004658500000000 ] - [ -0.0008973300000000, -0.0004371400000000, 0.0000000000000000 ] - [ -0.0002854500000000, -0.0001276300000000, 0.0000000000000000 ] - [ 0.0002593100000000, 0.0001060600000000, -0.0000743100000000 ] - [ 0.0002593100000000, 0.0001060600000000, 0.0000743100000000 ] - [ 0.0137317700000000, -0.0168342000000000, 0.0000000000000000 ] - [ -0.0002907200000000, -0.0008612300000000, 0.0000000000000000 ] - [ 0.0001315900000000, 0.0000723600000000, 0.0000037300000000 ] - [ 0.0001315900000000, 0.0000723600000000, -0.0000037300000000 ] - [ 0.0000293400000000, -0.0001641000000000, 0.0000000000000000 ] - [ 0.0001031100000000, -0.0000615500000000, 0.0000000000000000 ] - [ -0.0001989200000000, 0.0001787100000000, 0.0001388900000000 ] - [ -0.0001989200000000, 0.0001787100000000, -0.0001388900000000 ] - [ 0.0001535300000000, -0.0000775800000000, 0.0000000000000000 ] - [ 0.0001433900000000, -0.0000755400000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010533900000000, -0.0004963700000000, 0.0027885500000000 ] - [ -0.0085790700000000, -0.0033010100000000, 0.0005344600000000 ] - [ -0.0005766300000000, -0.0003235700000000, -0.0009814600000000 ] - [ 0.0005786100000000, 0.0004774900000000, 0.0009509700000000 ] - [ -0.0008134500000000, -0.0004769400000000, 0.0009527900000000 ] - [ 0.0003327900000000, 0.0003252900000000, -0.0009912100000000 ] - [ 0.0087757700000000, 0.0033016000000000, 0.0005868200000000 ] - [ -0.0008286000000000, 0.0004891900000000, 0.0027817000000000 ] - [ -0.0000099700000000, 0.0003068100000000, -0.0012456600000000 ] - [ 0.0012312900000000, -0.0005555600000000, 0.0011518500000000 ] - [ 0.0007366400000000, 0.0001071400000000, 0.0035914200000000 ] - [ -0.0076340800000000, 0.0075635800000000, 0.0012997300000000 ] - [ 0.0062877000000000, -0.0075406300000000, 0.0013560500000000 ] - [ -0.0020734700000000, -0.0000914200000000, 0.0035897300000000 ] - [ 0.0000892100000000, 0.0005545900000000, 0.0011546400000000 ] - [ 0.0013207400000000, -0.0003059900000000, -0.0012606800000000 ] - [ 0.0000096200000000, -0.0000390200000000, -0.0311315000000000 ] - [ 0.0000657300000000, -0.0000103200000000, 0.0051450900000000 ] - [ -0.0053250500000000, -0.0006466300000000, 0.0021512200000000 ] - [ 0.0052262500000000, 0.0006657500000000, 0.0021466800000000 ] - [ 0.0029943900000000, 0.0002551800000000, 0.0008755900000000 ] - [ -0.0029932600000000, -0.0001900000000000, 0.0008680100000000 ] - [ 0.0000066100000000, -0.0000330200000000, -0.0019875500000000 ] - [ -0.0000040300000000, -0.0000319600000000, 0.0012611900000000 ] - [ 0.0000599500000000, 0.0027981100000000, 0.0033469500000000 ] - [ 0.0000650700000000, -0.0028145700000000, 0.0033453400000000 ] - [ -0.0000822400000000, -0.0000107600000000, -0.0026699400000000 ] - [ -0.0000638000000000, -0.0000074500000000, 0.0014560800000000 ] - [ 0.0000592000000000, -0.0000343600000000, 0.0001192500000000 ] - [ 0.0001737100000000, 0.0000340500000000, -0.0001196100000000 ] - [ 0.0004468800000000, -0.0002269900000000, -0.0007346000000000 ] - [ -0.0005353500000000, 0.0002524100000000, 0.0007408400000000 ] - [ 0.0002943500000000, -0.0002539500000000, 0.0007442900000000 ] - [ -0.0006845100000000, 0.0002267600000000, -0.0007357500000000 ] - [ 0.0000659600000000, -0.0000332200000000, -0.0001183300000000 ] - [ 0.0001812800000000, 0.0000338400000000, 0.0001181300000000 ] - [ 0.0009265800000000, 0.0002253400000000, -0.0005572900000000 ] - [ 0.0002536100000000, -0.0002552800000000, 0.0005829100000000 ] - [ -0.0006828300000000, 0.0000367600000000, 0.0000963000000000 ] - [ -0.0006289700000000, -0.0000365800000000, -0.0000961200000000 ] - [ -0.0006865900000000, 0.0000355700000000, -0.0000952400000000 ] - [ -0.0006323500000000, -0.0000361500000000, 0.0000951900000000 ] - [ 0.0010622100000000, 0.0002570000000000, 0.0005859200000000 ] - [ 0.0003908900000000, -0.0002249500000000, -0.0005573800000000 ] - [ 0.0000671800000000, -0.0000077600000000, -0.0000710800000000 ] - [ 0.0000679600000000, -0.0000078900000000, 0.0000717300000000 ] - [ 0.0001053000000000, 0.0000256500000000, -0.0000035800000000 ] - [ -0.0002387200000000, -0.0000098900000000, -0.0000042800000000 ] - [ -0.0003186300000000, 0.0000201600000000, -0.0000033000000000 ] - [ 0.0003181800000000, 0.0000432500000000, -0.0000055800000000 ] - [ 0.0000004700000000, -0.0000315700000000, -0.0003319500000000 ] - [ 0.0000022900000000, -0.0000315200000000, 0.0003525100000000 ] - [ 0.0001331500000000, 0.0000119800000000, -0.0000002500000000 ] - [ 0.0000026600000000, 0.0000040000000000, -0.0000006600000000 ] - [ -0.0000674400000000, -0.0000079500000000, -0.0002826800000000 ] - [ -0.0000675800000000, -0.0000079200000000, 0.0002940700000000 ] - [ -0.0020678500000000, 0.0011872700000000, -0.0008157600000000 ] - [ 0.0020691900000000, 0.0006080400000000, -0.0008061500000000 ] - [ -0.0000055300000000, -0.0008983800000000, 0.0038431400000000 ] - [ 0.0000037700000000, -0.0008977300000000, -0.0019392100000000 ] - [ 0.0000036400000000, 0.0004661000000000, -0.0094336000000000 ] - [ 0.0019929000000000, -0.0018300100000000, -0.0092177300000000 ] - [ -0.0010328300000000, 0.0006828300000000, 0.0070387900000000 ] - [ -0.0010113500000000, 0.0006904200000000, -0.0024843200000000 ] - [ 0.0010085000000000, 0.0007337700000000, 0.0116461100000000 ] - [ 0.0010046700000000, 0.0006912800000000, -0.0037035300000000 ] - [ 0.0017035600000000, -0.0007226400000000, -0.0006889000000000 ] - [ -0.0037237600000000, -0.0006593100000000, -0.0006782400000000 ] - [ 0.0003602400000000, 0.0009186700000000, 0.0000195800000000 ] - [ -0.0003607500000000, 0.0008761500000000, 0.0000229300000000 ] - [ 0.0000009500000000, -0.0008978400000000, 0.0004106600000000 ] - [ -0.0000014900000000, -0.0008975600000000, -0.0004430700000000 ] - [ 0.0009608200000000, -0.0006911600000000, -0.0000004100000000 ] - [ 0.0010469600000000, -0.0006899100000000, 0.0000001600000000 ] - [ -0.0010047700000000, 0.0006905800000000, 0.0002810500000000 ] - [ -0.0010043100000000, 0.0006906800000000, -0.0002921200000000 ] - [ 0.0010037800000000, 0.0006904200000000, 0.0000790800000000 ] - [ 0.0010034500000000, 0.0006905300000000, -0.0000792900000000 ] - [ -0.0012652800000000, -0.0007048200000000, 0.0000046600000000 ] - [ -0.0007440500000000, -0.0006764900000000, 0.0000061700000000 ] - [ -0.0025364600000000, -0.0003933900000000, -0.0053707600000000 ] - [ 0.0027634600000000, 0.0005442800000000, -0.0053184400000000 ] - [ -0.0000903800000000, -0.0000722500000000, 0.0017334100000000 ] - [ -0.0001053400000000, -0.0000730000000000, -0.0019552200000000 ] - [ 0.0029993600000000, -0.0003716600000000, 0.0001511600000000 ] - [ -0.0032145600000000, 0.0005193600000000, 0.0001670700000000 ] - [ 0.0002705800000000, -0.0001022200000000, 0.0228284800000000 ] - [ 0.0001155800000000, -0.0000725800000000, -0.0062090800000000 ] - [ 0.0003007400000000, 0.0000850900000000, -0.0000009200000000 ] - [ -0.0000980700000000, 0.0000599500000000, 0.0000004300000000 ] - [ -0.0001026900000000, -0.0000731700000000, 0.0011732200000000 ] - [ -0.0000974500000000, -0.0000729300000000, -0.0012584200000000 ] - [ -0.0019358600000000, 0.0002855300000000, 0.0000689100000000 ] - [ 0.0017311200000000, -0.0001387500000000, 0.0000717500000000 ] - [ 0.0001002300000000, -0.0000730200000000, 0.0001869800000000 ] - [ 0.0001003200000000, -0.0000723900000000, -0.0001889000000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005039600000000, 0.0116400100000000, -0.0107580300000000 ] - [ -0.0024636000000000, -0.0006840900000000, 0.0018628700000000 ] - [ 0.0016394300000000, 0.0000696600000000, 0.0001121200000000 ] - [ 0.0013946400000000, -0.0000324000000000, -0.0001625900000000 ] - [ 0.0016394300000000, 0.0000696600000000, -0.0001121200000000 ] - [ 0.0013946400000000, -0.0000324000000000, 0.0001625900000000 ] - [ 0.0005039600000000, 0.0116400100000000, 0.0107580300000000 ] - [ -0.0024636000000000, -0.0006840900000000, -0.0018628700000000 ] - [ 0.0022978800000000, -0.0000821800000000, 0.0001437700000000 ] - [ 0.0020865000000000, 0.0000188600000000, -0.0002233900000000 ] - [ 0.0080523600000000, -0.0096444800000000, -0.0133698800000000 ] - [ -0.0029575100000000, 0.0005875200000000, 0.0023415300000000 ] - [ 0.0080523600000000, -0.0096444800000000, 0.0133698800000000 ] - [ -0.0029575100000000, 0.0005875200000000, -0.0023415300000000 ] - [ 0.0022978800000000, -0.0000821800000000, -0.0001437700000000 ] - [ 0.0020865000000000, 0.0000188600000000, 0.0002233900000000 ] - [ 0.0034928000000000, -0.0010274500000000, 0.0029964200000000 ] - [ 0.0034928000000000, -0.0010274500000000, -0.0029964200000000 ] - [ 0.0033010400000000, 0.0000754500000000, 0.0000000000000000 ] - [ 0.0016336000000000, 0.0000638400000000, 0.0000000000000000 ] - [ -0.2207622700000000, -0.0012414200000000, 0.0000000000000000 ] - [ -0.0058320400000000, 0.0000323000000000, 0.0000000000000000 ] - [ -0.0118186100000000, -0.0000203000000000, -0.0000127200000000 ] - [ -0.0118186100000000, -0.0000203000000000, 0.0000127200000000 ] - [ 0.0034928300000000, 0.0004077100000000, 0.0000000000000000 ] - [ 0.0002247700000000, -0.0001632600000000, 0.0000000000000000 ] - [ 0.0024992600000000, -0.0000166000000000, 0.0003180600000000 ] - [ 0.0024992600000000, -0.0000166000000000, -0.0003180600000000 ] - [ 0.0018783800000000, -0.0000695100000000, 0.0001119900000000 ] - [ 0.0016338500000000, 0.0000321600000000, -0.0001621800000000 ] - [ 0.0003071300000000, -0.0115374500000000, -0.0106735300000000 ] - [ -0.0026927600000000, 0.0006785700000000, 0.0018619900000000 ] - [ 0.0003071300000000, -0.0115374500000000, 0.0106735300000000 ] - [ -0.0026927600000000, 0.0006785700000000, -0.0018619900000000 ] - [ 0.0018783800000000, -0.0000695100000000, -0.0001119900000000 ] - [ 0.0016338500000000, 0.0000321600000000, 0.0001621800000000 ] - [ 0.0092581800000000, 0.0094823700000000, -0.0131718800000000 ] - [ -0.0016339700000000, -0.0005829000000000, 0.0023314900000000 ] - [ 0.0009810100000000, 0.0000819300000000, 0.0001435000000000 ] - [ 0.0007697500000000, -0.0000187300000000, -0.0002229700000000 ] - [ 0.0009810100000000, 0.0000819300000000, -0.0001435000000000 ] - [ 0.0007697500000000, -0.0000187300000000, 0.0002229700000000 ] - [ 0.0092581800000000, 0.0094823700000000, 0.0131718800000000 ] - [ -0.0016339700000000, -0.0005829000000000, -0.0023314900000000 ] - [ 0.0026330200000000, 0.0000012300000000, -0.0003176900000000 ] - [ 0.0026330200000000, 0.0000012300000000, 0.0003176900000000 ] - [ 0.0034120700000000, -0.0003969500000000, 0.0000000000000000 ] - [ 0.0000935000000000, 0.0001796900000000, 0.0000000000000000 ] - [ 0.0027861400000000, 0.0000316900000000, 0.0000000000000000 ] - [ 0.0025548000000000, 0.0000316700000000, 0.0000000000000000 ] - [ 0.0026661000000000, -0.0000317300000000, 0.0000000700000000 ] - [ 0.0026661000000000, -0.0000317300000000, -0.0000000700000000 ] - [ 0.0034346200000000, -0.0000600300000000, 0.0000000000000000 ] - [ 0.0017684200000000, -0.0000484700000000, 0.0000000000000000 ] - [ 0.0033482200000000, 0.0010025300000000, -0.0029910200000000 ] - [ 0.0033482200000000, 0.0010025300000000, 0.0029910200000000 ] - [ 0.0167390000000000, 0.0009651400000000, 0.0000000000000000 ] - [ 0.0042841600000000, 0.0008972900000000, 0.0000000000000000 ] - [ 0.0106713300000000, -0.0008900600000000, 0.0000278500000000 ] - [ 0.0106713300000000, -0.0008900600000000, -0.0000278500000000 ] - [ -0.0034886600000000, 0.0006924000000000, 0.0000000000000000 ] - [ 0.0010800400000000, -0.0008464900000000, 0.0000000000000000 ] - [ -0.0037448900000000, 0.0006516800000000, -0.0003983000000000 ] - [ -0.0037448900000000, 0.0006516800000000, 0.0003983000000000 ] - [ -0.0010770200000000, 0.0000918400000000, -0.0026872100000000 ] - [ -0.0010770200000000, 0.0000918400000000, 0.0026872100000000 ] - [ -0.0040888600000000, -0.0007403700000000, 0.0000000000000000 ] - [ -0.0026155900000000, -0.0006970700000000, 0.0000000000000000 ] - [ -0.0022985500000000, 0.0008975200000000, 0.0000000000000000 ] - [ -0.0020108100000000, 0.0008977200000000, 0.0000000000000000 ] - [ -0.0021702700000000, -0.0008975400000000, -0.0000001600000000 ] - [ -0.0021702700000000, -0.0008975400000000, 0.0000001600000000 ] - [ -0.0020782300000000, -0.0006399200000000, 0.0000000000000000 ] - [ -0.0006079500000000, -0.0006828900000000, 0.0000000000000000 ] - [ -0.0030871400000000, 0.0012821700000000, 0.0026821600000000 ] - [ -0.0030871400000000, 0.0012821700000000, -0.0026821600000000 ] - [ -0.0017360300000000, 0.0007281300000000, 0.0003977800000000 ] - [ -0.0017360300000000, 0.0007281300000000, -0.0003977800000000 ] - [ -0.0054945200000000, -0.0020667800000000, 0.0000000000000000 ] - [ -0.0009329100000000, -0.0005325300000000, 0.0000000000000000 ] - [ 0.0764643700000000, 0.0110312900000000, 0.0000000000000000 ] - [ 0.0043303100000000, 0.0001488100000000, 0.0000000000000000 ] - [ -0.0036331700000000, -0.0003249400000000, -0.0003156900000000 ] - [ -0.0036331700000000, -0.0003249400000000, 0.0003156900000000 ] - [ -0.0040840400000000, 0.0003926200000000, 0.0000000000000000 ] - [ -0.0031444900000000, 0.0002498600000000, 0.0000000000000000 ] - [ 0.0082424200000000, 0.0008510500000000, -0.0120038700000000 ] - [ 0.0082424200000000, 0.0008510500000000, 0.0120038700000000 ] - [ -0.0038801100000000, -0.0002484300000000, 0.0000000000000000 ] - [ -0.0029413200000000, -0.0001055200000000, 0.0000000000000000 ] - [ 0.0080048300000000, -0.0009737400000000, 0.0119897200000000 ] - [ 0.0080048300000000, -0.0009737400000000, -0.0119897200000000 ] - [ 0.0707127200000000, -0.0096078400000000, 0.0000000000000000 ] - [ 0.0041163000000000, -0.0000087300000000, 0.0000000000000000 ] - [ -0.0034302800000000, 0.0001802400000000, 0.0003153400000000 ] - [ -0.0034302800000000, 0.0001802400000000, -0.0003153400000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0052197600000000, 0.0078387800000000, -0.0056862300000000 ] - [ 0.0000299600000000, 0.0000003400000000, 0.0005174400000000 ] - [ -0.0001242800000000, 0.0000043600000000, -0.0000095700000000 ] - [ -0.0001184600000000, 0.0000120900000000, 0.0000020900000000 ] - [ -0.0001242800000000, 0.0000043600000000, 0.0000095700000000 ] - [ -0.0001184600000000, 0.0000120900000000, -0.0000020900000000 ] - [ 0.0052197600000000, 0.0078387800000000, 0.0056862300000000 ] - [ 0.0000299600000000, 0.0000003400000000, -0.0005174400000000 ] - [ 0.0006555500000000, -0.0000064400000000, -0.0000129700000000 ] - [ 0.0006608500000000, -0.0000187200000000, 0.0000008200000000 ] - [ -0.0063290300000000, 0.0012099600000000, 0.0038618300000000 ] - [ -0.0006917800000000, -0.0001584000000000, -0.0004479600000000 ] - [ -0.0063290300000000, 0.0012099600000000, -0.0038618300000000 ] - [ -0.0006917800000000, -0.0001584000000000, 0.0004479600000000 ] - [ 0.0006555500000000, -0.0000064400000000, 0.0000129700000000 ] - [ 0.0006608500000000, -0.0000187200000000, -0.0000008200000000 ] - [ 0.0007875600000000, 0.0007236100000000, 0.0002231200000000 ] - [ 0.0007875600000000, 0.0007236100000000, -0.0002231200000000 ] - [ -0.0001403200000000, 0.0000057900000000, 0.0000000000000000 ] - [ -0.0000458700000000, 0.0000120900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0655706200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002995400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0015100700000000, -0.0021394200000000 ] - [ 0.0000000000000000, 0.0015100700000000, 0.0021394200000000 ] - [ 0.0005651600000000, -0.0005574700000000, 0.0000000000000000 ] - [ 0.0000483000000000, -0.0000955300000000, 0.0000000000000000 ] - [ -0.0001290700000000, 0.0000158300000000, -0.0000115200000000 ] - [ -0.0001290700000000, 0.0000158300000000, 0.0000115200000000 ] - [ 0.0001242800000000, 0.0000043600000000, 0.0000095700000000 ] - [ 0.0001184600000000, 0.0000120900000000, -0.0000020900000000 ] - [ -0.0052197600000000, 0.0078387800000000, 0.0056862300000000 ] - [ -0.0000299600000000, 0.0000003400000000, -0.0005174400000000 ] - [ -0.0052197600000000, 0.0078387800000000, -0.0056862300000000 ] - [ -0.0000299600000000, 0.0000003400000000, 0.0005174400000000 ] - [ 0.0001242800000000, 0.0000043600000000, -0.0000095700000000 ] - [ 0.0001184600000000, 0.0000120900000000, 0.0000020900000000 ] - [ 0.0063290300000000, 0.0012099600000000, -0.0038618300000000 ] - [ 0.0006917800000000, -0.0001584000000000, 0.0004479600000000 ] - [ -0.0006555500000000, -0.0000064400000000, 0.0000129700000000 ] - [ -0.0006608500000000, -0.0000187200000000, -0.0000008200000000 ] - [ -0.0006555500000000, -0.0000064400000000, -0.0000129700000000 ] - [ -0.0006608500000000, -0.0000187200000000, 0.0000008200000000 ] - [ 0.0063290300000000, 0.0012099600000000, 0.0038618300000000 ] - [ 0.0006917800000000, -0.0001584000000000, -0.0004479600000000 ] - [ 0.0001290700000000, 0.0000158300000000, -0.0000115200000000 ] - [ 0.0001290700000000, 0.0000158300000000, 0.0000115200000000 ] - [ -0.0005651600000000, -0.0005574700000000, 0.0000000000000000 ] - [ -0.0000483000000000, -0.0000955300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000325700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000327200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000311700000000, -0.0000027200000000 ] - [ 0.0000000000000000, -0.0000311700000000, 0.0000027200000000 ] - [ 0.0001403200000000, 0.0000057900000000, 0.0000000000000000 ] - [ 0.0000458700000000, 0.0000120900000000, 0.0000000000000000 ] - [ -0.0007875600000000, 0.0007236100000000, 0.0002231200000000 ] - [ -0.0007875600000000, 0.0007236100000000, -0.0002231200000000 ] - [ 0.0000000000000000, 0.0082918600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006143000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0029555700000000, -0.0014857500000000 ] - [ 0.0000000000000000, 0.0029555700000000, 0.0014857500000000 ] - [ 0.0012166100000000, -0.0019864100000000, 0.0000000000000000 ] - [ 0.0010418200000000, -0.0007955300000000, 0.0000000000000000 ] - [ -0.0010068600000000, 0.0006695800000000, 0.0000351700000000 ] - [ -0.0010068600000000, 0.0006695800000000, -0.0000351700000000 ] - [ 0.0009661400000000, 0.0014898700000000, 0.0000611500000000 ] - [ 0.0009661400000000, 0.0014898700000000, -0.0000611500000000 ] - [ -0.0009186900000000, -0.0006684400000000, 0.0000000000000000 ] - [ -0.0009657700000000, -0.0006986800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008988300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008979500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008972600000000, 0.0000027100000000 ] - [ 0.0000000000000000, -0.0008972600000000, -0.0000027100000000 ] - [ 0.0009186900000000, -0.0006684400000000, 0.0000000000000000 ] - [ 0.0009657700000000, -0.0006986800000000, 0.0000000000000000 ] - [ -0.0009661400000000, 0.0014898700000000, 0.0000611500000000 ] - [ -0.0009661400000000, 0.0014898700000000, -0.0000611500000000 ] - [ 0.0010068600000000, 0.0006695800000000, 0.0000351700000000 ] - [ 0.0010068600000000, 0.0006695800000000, -0.0000351700000000 ] - [ -0.0012166100000000, -0.0019864100000000, 0.0000000000000000 ] - [ -0.0010418200000000, -0.0007955300000000, 0.0000000000000000 ] - [ 0.0138318900000000, 0.0132958400000000, 0.0000000000000000 ] - [ -0.0003112100000000, 0.0007619500000000, 0.0000000000000000 ] - [ -0.0000751200000000, -0.0000690900000000, 0.0000051600000000 ] - [ -0.0000751200000000, -0.0000690900000000, -0.0000051600000000 ] - [ -0.0000638500000000, 0.0000660500000000, 0.0000000000000000 ] - [ -0.0001154000000000, 0.0000755100000000, 0.0000000000000000 ] - [ 0.0008829000000000, -0.0044124800000000, -0.0002011900000000 ] - [ 0.0008829000000000, -0.0044124800000000, 0.0002011900000000 ] - [ 0.0000638500000000, 0.0000660500000000, 0.0000000000000000 ] - [ 0.0001154000000000, 0.0000755100000000, 0.0000000000000000 ] - [ -0.0008829000000000, -0.0044124800000000, -0.0002011900000000 ] - [ -0.0008829000000000, -0.0044124800000000, 0.0002011900000000 ] - [ -0.0138318900000000, 0.0132958400000000, 0.0000000000000000 ] - [ 0.0003112100000000, 0.0007619500000000, 0.0000000000000000 ] - [ 0.0000751200000000, -0.0000690900000000, 0.0000051600000000 ] - [ 0.0000751200000000, -0.0000690900000000, -0.0000051600000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0048882000000000, -0.0078620500000000, 0.0056281600000000 ] - [ 0.0002055000000000, -0.0000035900000000, -0.0005157700000000 ] - [ -0.0001143800000000, -0.0000044300000000, 0.0000098700000000 ] - [ -0.0001203200000000, -0.0000121100000000, -0.0000020400000000 ] - [ -0.0001143800000000, -0.0000044300000000, -0.0000098700000000 ] - [ -0.0001203200000000, -0.0000121100000000, 0.0000020400000000 ] - [ -0.0048882000000000, -0.0078620500000000, -0.0056281600000000 ] - [ 0.0002055000000000, -0.0000035900000000, 0.0005157700000000 ] - [ 0.0006638200000000, 0.0000061800000000, 0.0000133700000000 ] - [ 0.0006583900000000, 0.0000184000000000, -0.0000006900000000 ] - [ 0.0050336900000000, -0.0011903800000000, -0.0038839500000000 ] - [ -0.0006282700000000, 0.0001591800000000, 0.0004481500000000 ] - [ 0.0050336900000000, -0.0011903800000000, 0.0038839500000000 ] - [ -0.0006282700000000, 0.0001591800000000, -0.0004481500000000 ] - [ 0.0006638200000000, 0.0000061800000000, -0.0000133700000000 ] - [ 0.0006583900000000, 0.0000184000000000, 0.0000006900000000 ] - [ -0.0006563500000000, -0.0007351800000000, -0.0002219800000000 ] - [ -0.0006563500000000, -0.0007351800000000, 0.0002219800000000 ] - [ 0.0000108800000000, 0.0000082600000000, 0.0000000000000000 ] - [ -0.0000844300000000, 0.0000020200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0675499800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003640200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015657400000000, 0.0021644000000000 ] - [ 0.0000000000000000, -0.0015657400000000, -0.0021644000000000 ] - [ -0.0004407200000000, 0.0005682800000000, 0.0000000000000000 ] - [ 0.0000814700000000, 0.0001100600000000, 0.0000000000000000 ] - [ -0.0000001000000000, -0.0000302300000000, 0.0000116800000000 ] - [ -0.0000001000000000, -0.0000302300000000, -0.0000116800000000 ] - [ 0.0001143800000000, -0.0000044300000000, -0.0000098700000000 ] - [ 0.0001203200000000, -0.0000121100000000, 0.0000020400000000 ] - [ 0.0048882000000000, -0.0078620500000000, -0.0056281600000000 ] - [ -0.0002055000000000, -0.0000035900000000, 0.0005157700000000 ] - [ 0.0048882000000000, -0.0078620500000000, 0.0056281600000000 ] - [ -0.0002055000000000, -0.0000035900000000, -0.0005157700000000 ] - [ 0.0001143800000000, -0.0000044300000000, 0.0000098700000000 ] - [ 0.0001203200000000, -0.0000121100000000, -0.0000020400000000 ] - [ -0.0050336900000000, -0.0011903800000000, 0.0038839500000000 ] - [ 0.0006282700000000, 0.0001591800000000, -0.0004481500000000 ] - [ -0.0006638200000000, 0.0000061800000000, -0.0000133700000000 ] - [ -0.0006583900000000, 0.0000184000000000, 0.0000006900000000 ] - [ -0.0006638200000000, 0.0000061800000000, 0.0000133700000000 ] - [ -0.0006583900000000, 0.0000184000000000, -0.0000006900000000 ] - [ -0.0050336900000000, -0.0011903800000000, -0.0038839500000000 ] - [ 0.0006282700000000, 0.0001591800000000, 0.0004481500000000 ] - [ 0.0000001000000000, -0.0000302300000000, 0.0000116800000000 ] - [ 0.0000001000000000, -0.0000302300000000, -0.0000116800000000 ] - [ 0.0004407200000000, 0.0005682800000000, 0.0000000000000000 ] - [ -0.0000814700000000, 0.0001100600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000305300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000302200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000323100000000, 0.0000028600000000 ] - [ 0.0000000000000000, -0.0000323100000000, -0.0000028600000000 ] - [ -0.0000108800000000, 0.0000082600000000, 0.0000000000000000 ] - [ 0.0000844300000000, 0.0000020200000000, 0.0000000000000000 ] - [ 0.0006563500000000, -0.0007351800000000, -0.0002219800000000 ] - [ 0.0006563500000000, -0.0007351800000000, 0.0002219800000000 ] - [ 0.0000000000000000, -0.0079506500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011814600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0047321600000000, 0.0015204500000000 ] - [ 0.0000000000000000, -0.0047321600000000, -0.0015204500000000 ] - [ 0.0007836900000000, 0.0006009700000000, 0.0000000000000000 ] - [ 0.0009662200000000, -0.0005845500000000, 0.0000000000000000 ] - [ -0.0009995800000000, 0.0007108600000000, -0.0000353100000000 ] - [ -0.0009995800000000, 0.0007108600000000, 0.0000353100000000 ] - [ 0.0010409100000000, -0.0001066600000000, -0.0000620600000000 ] - [ 0.0010409100000000, -0.0001066600000000, 0.0000620600000000 ] - [ -0.0010885400000000, -0.0007125600000000, 0.0000000000000000 ] - [ -0.0010411500000000, -0.0006821800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008962200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008976900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008984200000000, -0.0000030200000000 ] - [ 0.0000000000000000, -0.0008984200000000, 0.0000030200000000 ] - [ 0.0010885400000000, -0.0007125600000000, 0.0000000000000000 ] - [ 0.0010411500000000, -0.0006821800000000, 0.0000000000000000 ] - [ -0.0010409100000000, -0.0001066600000000, -0.0000620600000000 ] - [ -0.0010409100000000, -0.0001066600000000, 0.0000620600000000 ] - [ 0.0009995800000000, 0.0007108600000000, -0.0000353100000000 ] - [ 0.0009995800000000, 0.0007108600000000, 0.0000353100000000 ] - [ -0.0007836900000000, 0.0006009700000000, 0.0000000000000000 ] - [ -0.0009662200000000, -0.0005845500000000, 0.0000000000000000 ] - [ -0.0136742500000000, -0.0133745800000000, 0.0000000000000000 ] - [ 0.0005178400000000, -0.0006174900000000, 0.0000000000000000 ] - [ -0.0001249200000000, -0.0000769300000000, -0.0000054300000000 ] - [ -0.0001249200000000, -0.0000769300000000, 0.0000054300000000 ] - [ -0.0001380500000000, 0.0000786700000000, 0.0000000000000000 ] - [ -0.0000854400000000, 0.0000695100000000, 0.0000000000000000 ] - [ -0.0006916900000000, 0.0042582000000000, 0.0001966600000000 ] - [ -0.0006916900000000, 0.0042582000000000, -0.0001966600000000 ] - [ 0.0001380500000000, 0.0000786700000000, 0.0000000000000000 ] - [ 0.0000854400000000, 0.0000695100000000, 0.0000000000000000 ] - [ 0.0006916900000000, 0.0042582000000000, 0.0001966600000000 ] - [ 0.0006916900000000, 0.0042582000000000, -0.0001966600000000 ] - [ 0.0136742500000000, -0.0133745800000000, 0.0000000000000000 ] - [ -0.0005178400000000, -0.0006174900000000, 0.0000000000000000 ] - [ 0.0001249200000000, -0.0000769300000000, -0.0000054300000000 ] - [ 0.0001249200000000, -0.0000769300000000, 0.0000054300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0053687800000000, -0.0056292400000000, 0.0008274700000000 ] - [ 0.0012729100000000, -0.0001582800000000, 0.0027862700000000 ] - [ -0.0000241300000000, -0.0000456400000000, -0.0001715900000000 ] - [ -0.0002048300000000, 0.0000477400000000, 0.0001705400000000 ] - [ -0.0002145200000000, 0.0000454700000000, -0.0001715000000000 ] - [ -0.0000334300000000, -0.0000475600000000, 0.0001700900000000 ] - [ 0.0056257600000000, 0.0056627700000000, 0.0008029900000000 ] - [ -0.0010174800000000, 0.0001693700000000, 0.0027874300000000 ] - [ 0.0007510600000000, 0.0000430500000000, -0.0002074400000000 ] - [ 0.0005629000000000, -0.0000445400000000, 0.0002069700000000 ] - [ -0.0080712400000000, 0.0022098000000000, 0.0000942600000000 ] - [ 0.0000300900000000, 0.0004313400000000, 0.0021330500000000 ] - [ 0.0067797300000000, -0.0022289900000000, 0.0000849700000000 ] - [ -0.0013401100000000, -0.0004351300000000, 0.0021376100000000 ] - [ 0.0005670300000000, -0.0000429600000000, -0.0002070000000000 ] - [ 0.0007557600000000, 0.0000443700000000, 0.0002062800000000 ] - [ 0.0019973300000000, -0.0001507900000000, 0.0008685900000000 ] - [ -0.0018603500000000, 0.0001372900000000, 0.0008751100000000 ] - [ -0.0000685000000000, 0.0000072400000000, -0.0003319700000000 ] - [ -0.0000661000000000, 0.0000073200000000, 0.0003526300000000 ] - [ 0.0000000000000000, 0.0000353500000000, -0.0293543300000000 ] - [ 0.0000000000000000, 0.0000291000000000, 0.0037472900000000 ] - [ 0.0000000000000000, -0.0021972900000000, 0.0029406100000000 ] - [ 0.0000000000000000, 0.0021066700000000, 0.0029362100000000 ] - [ 0.0000597800000000, 0.0000055500000000, -0.0019874700000000 ] - [ 0.0000712200000000, 0.0000071500000000, 0.0012613400000000 ] - [ 0.0006213000000000, -0.0000010200000000, -0.0000048100000000 ] - [ -0.0007573000000000, -0.0000134800000000, -0.0000037900000000 ] - [ 0.0002145200000000, 0.0000454700000000, -0.0001715000000000 ] - [ 0.0000334300000000, -0.0000475600000000, 0.0001700900000000 ] - [ -0.0056257600000000, 0.0056627700000000, 0.0008029900000000 ] - [ 0.0010174800000000, 0.0001693700000000, 0.0027874300000000 ] - [ 0.0053687800000000, -0.0056292400000000, 0.0008274700000000 ] - [ -0.0012729100000000, -0.0001582800000000, 0.0027862700000000 ] - [ 0.0000241300000000, -0.0000456400000000, -0.0001715900000000 ] - [ 0.0002048300000000, 0.0000477400000000, 0.0001705400000000 ] - [ -0.0067797300000000, -0.0022289900000000, 0.0000849700000000 ] - [ 0.0013401100000000, -0.0004351300000000, 0.0021376100000000 ] - [ -0.0005670300000000, -0.0000429600000000, -0.0002070000000000 ] - [ -0.0007557600000000, 0.0000443700000000, 0.0002062800000000 ] - [ -0.0007510600000000, 0.0000430500000000, -0.0002074400000000 ] - [ -0.0005629000000000, -0.0000445400000000, 0.0002069700000000 ] - [ 0.0080712400000000, 0.0022098000000000, 0.0000942600000000 ] - [ -0.0000300900000000, 0.0004313400000000, 0.0021330500000000 ] - [ -0.0006213000000000, -0.0000010200000000, -0.0000048100000000 ] - [ 0.0007573000000000, -0.0000134800000000, -0.0000037900000000 ] - [ -0.0000597800000000, 0.0000055500000000, -0.0019874700000000 ] - [ -0.0000712200000000, 0.0000071500000000, 0.0012613400000000 ] - [ 0.0000000000000000, 0.0000320700000000, -0.0001135900000000 ] - [ 0.0000000000000000, 0.0000320600000000, 0.0001120700000000 ] - [ 0.0000000000000000, -0.0000347400000000, 0.0000005500000000 ] - [ 0.0000000000000000, -0.0000291100000000, 0.0000008400000000 ] - [ 0.0000685000000000, 0.0000072400000000, -0.0003319700000000 ] - [ 0.0000661000000000, 0.0000073200000000, 0.0003526300000000 ] - [ -0.0019973300000000, -0.0001507900000000, 0.0008685900000000 ] - [ 0.0018603500000000, 0.0001372900000000, 0.0008751100000000 ] - [ 0.0000000000000000, 0.0009293200000000, 0.0099742200000000 ] - [ 0.0000000000000000, 0.0008974300000000, -0.0033565800000000 ] - [ 0.0000000000000000, -0.0026737500000000, -0.0081823400000000 ] - [ 0.0000000000000000, 0.0009064900000000, -0.0083995400000000 ] - [ 0.0010068900000000, -0.0006907700000000, 0.0030313000000000 ] - [ 0.0009997600000000, -0.0006894600000000, -0.0015975500000000 ] - [ -0.0017028800000000, 0.0006732100000000, 0.0000006500000000 ] - [ -0.0003022300000000, 0.0007061100000000, -0.0000007800000000 ] - [ -0.0007243200000000, 0.0004615700000000, -0.0006190000000000 ] - [ 0.0027281400000000, 0.0009188200000000, -0.0006269600000000 ] - [ -0.0010016000000000, -0.0006899200000000, 0.0003949700000000 ] - [ -0.0010039700000000, -0.0006897600000000, -0.0003916500000000 ] - [ 0.0000000000000000, 0.0008974300000000, 0.0001510100000000 ] - [ 0.0000000000000000, 0.0008977800000000, -0.0001479600000000 ] - [ 0.0000000000000000, -0.0008874200000000, -0.0000016800000000 ] - [ 0.0000000000000000, -0.0009079400000000, -0.0000018900000000 ] - [ 0.0010016000000000, -0.0006899200000000, 0.0003949700000000 ] - [ 0.0010039700000000, -0.0006897600000000, -0.0003916500000000 ] - [ 0.0007243200000000, 0.0004615700000000, -0.0006190000000000 ] - [ -0.0027281400000000, 0.0009188200000000, -0.0006269600000000 ] - [ 0.0017028800000000, 0.0006732100000000, 0.0000006500000000 ] - [ 0.0003022300000000, 0.0007061100000000, -0.0000007800000000 ] - [ -0.0010068900000000, -0.0006907700000000, 0.0030313000000000 ] - [ -0.0009997600000000, -0.0006894600000000, -0.0015975500000000 ] - [ -0.0000381500000000, 0.0000343100000000, 0.0153030800000000 ] - [ 0.0000889700000000, 0.0000742200000000, -0.0047926100000000 ] - [ -0.0004454100000000, -0.0001251900000000, -0.0000037500000000 ] - [ 0.0002478600000000, -0.0000215900000000, -0.0000047500000000 ] - [ -0.0000991600000000, 0.0000730600000000, 0.0003749800000000 ] - [ -0.0001006100000000, 0.0000731500000000, -0.0003659300000000 ] - [ -0.0022791400000000, 0.0002211600000000, -0.0042486700000000 ] - [ 0.0024616700000000, -0.0003664800000000, -0.0042858100000000 ] - [ 0.0000991600000000, 0.0000730600000000, 0.0003749800000000 ] - [ 0.0001006100000000, 0.0000731500000000, -0.0003659300000000 ] - [ 0.0022791400000000, 0.0002211600000000, -0.0042486700000000 ] - [ -0.0024616700000000, -0.0003664800000000, -0.0042858100000000 ] - [ 0.0000381500000000, 0.0000343100000000, 0.0153030800000000 ] - [ -0.0000889700000000, 0.0000742200000000, -0.0047926100000000 ] - [ 0.0004454100000000, -0.0001251900000000, -0.0000037500000000 ] - [ -0.0002478600000000, -0.0000215900000000, -0.0000047500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0077112800000000, -0.0006581400000000, 0.0007192200000000 ] - [ 0.0020828100000000, 0.0002780400000000, -0.0017357300000000 ] - [ -0.0016012500000000, -0.0000820200000000, -0.0002000400000000 ] - [ -0.0012969200000000, 0.0000510800000000, 0.0001598900000000 ] - [ -0.0016012500000000, -0.0000820200000000, 0.0002000400000000 ] - [ -0.0012969200000000, 0.0000510800000000, -0.0001598900000000 ] - [ 0.0077112800000000, -0.0006581400000000, -0.0007192200000000 ] - [ 0.0020828100000000, 0.0002780400000000, 0.0017357300000000 ] - [ -0.0007032700000000, 0.0000813100000000, -0.0002446400000000 ] - [ -0.0004430500000000, -0.0000484900000000, 0.0002091600000000 ] - [ -0.0027029900000000, -0.0037373300000000, 0.0052762200000000 ] - [ 0.0011007000000000, -0.0001870300000000, -0.0015591000000000 ] - [ -0.0027029900000000, -0.0037373300000000, -0.0052762200000000 ] - [ 0.0011007000000000, -0.0001870300000000, 0.0015591000000000 ] - [ -0.0007032700000000, 0.0000813100000000, 0.0002446400000000 ] - [ -0.0004430500000000, -0.0000484900000000, -0.0002091600000000 ] - [ -0.0017730100000000, -0.0001286700000000, -0.0020727400000000 ] - [ -0.0017730100000000, -0.0001286700000000, 0.0020727400000000 ] - [ -0.0035690400000000, -0.0000808700000000, 0.0000000000000000 ] - [ -0.0012986900000000, -0.0000068100000000, 0.0000000000000000 ] - [ 0.0167392300000000, 0.0000173600000000, 0.0000000000000000 ] - [ 0.0042848200000000, 0.0000330100000000, 0.0000000000000000 ] - [ 0.0106715500000000, -0.0000311100000000, 0.0000258900000000 ] - [ 0.0106715500000000, -0.0000311100000000, -0.0000258900000000 ] - [ -0.0036450400000000, 0.0003701900000000, 0.0000000000000000 ] - [ -0.0000182100000000, 0.0001439700000000, 0.0000000000000000 ] - [ -0.0021495200000000, 0.0000225200000000, -0.0003618600000000 ] - [ -0.0021495200000000, 0.0000225200000000, 0.0003618600000000 ] - [ -0.0013616200000000, 0.0000807000000000, -0.0001976700000000 ] - [ -0.0010590900000000, -0.0000509400000000, 0.0001589800000000 ] - [ 0.0072219100000000, 0.0004715500000000, 0.0009102500000000 ] - [ 0.0018354600000000, -0.0002803900000000, -0.0017374900000000 ] - [ 0.0072219100000000, 0.0004715500000000, -0.0009102500000000 ] - [ 0.0018354600000000, -0.0002803900000000, 0.0017374900000000 ] - [ -0.0013616200000000, 0.0000807000000000, 0.0001976700000000 ] - [ -0.0010590900000000, -0.0000509400000000, -0.0001589800000000 ] - [ -0.0014465100000000, 0.0037225800000000, 0.0052690500000000 ] - [ 0.0024099500000000, 0.0001870100000000, -0.0015551200000000 ] - [ -0.0020205600000000, -0.0000800900000000, -0.0002423100000000 ] - [ -0.0017618000000000, 0.0000481900000000, 0.0002080100000000 ] - [ -0.0020205600000000, -0.0000800900000000, 0.0002423100000000 ] - [ -0.0017618000000000, 0.0000481900000000, -0.0002080100000000 ] - [ -0.0014465100000000, 0.0037225800000000, -0.0052690500000000 ] - [ 0.0024099500000000, 0.0001870100000000, 0.0015551200000000 ] - [ -0.0020191000000000, -0.0000378900000000, 0.0003595300000000 ] - [ -0.0020191000000000, -0.0000378900000000, -0.0003595300000000 ] - [ -0.0037760700000000, -0.0003497600000000, 0.0000000000000000 ] - [ -0.0001601300000000, -0.0001286100000000, 0.0000000000000000 ] - [ -0.0022986200000000, 0.0000322200000000, 0.0000000000000000 ] - [ -0.0020108000000000, 0.0000321500000000, 0.0000000000000000 ] - [ -0.0021705500000000, -0.0000323600000000, -0.0000005000000000 ] - [ -0.0021705500000000, -0.0000323600000000, 0.0000005000000000 ] - [ -0.0034158300000000, 0.0000931300000000, 0.0000000000000000 ] - [ -0.0011695600000000, 0.0000219300000000, 0.0000000000000000 ] - [ -0.0019122600000000, 0.0001164500000000, 0.0020638500000000 ] - [ -0.0019122600000000, 0.0001164500000000, -0.0020638500000000 ] - [ -0.0628094200000000, 0.0013291600000000, 0.0000000000000000 ] - [ -0.0032922100000000, 0.0008987000000000, 0.0000000000000000 ] - [ -0.0080277200000000, -0.0008993200000000, -0.0000174700000000 ] - [ -0.0080277200000000, -0.0008993200000000, 0.0000174700000000 ] - [ 0.0125579900000000, -0.0011181100000000, 0.0000000000000000 ] - [ 0.0010155100000000, -0.0005512400000000, 0.0000000000000000 ] - [ 0.0009407800000000, 0.0006679000000000, 0.0004858400000000 ] - [ 0.0009407800000000, 0.0006679000000000, -0.0004858400000000 ] - [ 0.0028498400000000, 0.0007106000000000, 0.0023885900000000 ] - [ 0.0028498400000000, 0.0007106000000000, -0.0023885900000000 ] - [ 0.0016919200000000, -0.0006360800000000, 0.0000000000000000 ] - [ 0.0002066800000000, -0.0006696800000000, 0.0000000000000000 ] - [ 0.0019280400000000, 0.0008979100000000, 0.0000000000000000 ] - [ 0.0015711700000000, 0.0008977800000000, 0.0000000000000000 ] - [ 0.0017487200000000, -0.0008977500000000, 0.0000005100000000 ] - [ 0.0017487200000000, -0.0008977500000000, -0.0000005100000000 ] - [ 0.0036953800000000, -0.0007442900000000, 0.0000000000000000 ] - [ 0.0022162400000000, -0.0007114100000000, 0.0000000000000000 ] - [ 0.0008503600000000, 0.0006717500000000, -0.0023816500000000 ] - [ 0.0008503600000000, 0.0006717500000000, 0.0023816500000000 ] - [ 0.0029481200000000, 0.0007129100000000, -0.0004820400000000 ] - [ 0.0029481200000000, 0.0007129100000000, 0.0004820400000000 ] - [ 0.0104115300000000, -0.0002680900000000, 0.0000000000000000 ] - [ -0.0009833900000000, -0.0008294500000000, 0.0000000000000000 ] - [ 0.0000482500000000, -0.0019852600000000, 0.0000000000000000 ] - [ -0.0030928200000000, -0.0003170000000000, 0.0000000000000000 ] - [ 0.0027224400000000, 0.0001395900000000, 0.0003956300000000 ] - [ 0.0027224400000000, 0.0001395900000000, -0.0003956300000000 ] - [ 0.0034102000000000, -0.0002627900000000, 0.0000000000000000 ] - [ 0.0022140600000000, -0.0000616400000000, 0.0000000000000000 ] - [ -0.0009806100000000, 0.0009932800000000, 0.0166716000000000 ] - [ -0.0009806100000000, 0.0009932800000000, -0.0166716000000000 ] - [ 0.0036056900000000, 0.0004071300000000, 0.0000000000000000 ] - [ 0.0024153800000000, 0.0002091800000000, 0.0000000000000000 ] - [ -0.0011437200000000, -0.0011443400000000, -0.0165817200000000 ] - [ -0.0011437200000000, -0.0011443400000000, 0.0165817200000000 ] - [ -0.0000812800000000, 0.0021222300000000, 0.0000000000000000 ] - [ -0.0032797800000000, 0.0004680600000000, 0.0000000000000000 ] - [ 0.0029240200000000, -0.0002861100000000, -0.0003924600000000 ] - [ 0.0029240200000000, -0.0002861100000000, 0.0003924600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002243200000000, 0.0026241300000000, 0.0003183700000000 ] - [ -0.0000823200000000, 0.0000762600000000, 0.0008284800000000 ] - [ -0.0001124900000000, 0.0000019300000000, 0.0000162200000000 ] - [ -0.0001276500000000, 0.0000019500000000, -0.0000128700000000 ] - [ -0.0001124900000000, 0.0000019300000000, -0.0000162200000000 ] - [ -0.0001276500000000, 0.0000019500000000, 0.0000128700000000 ] - [ -0.0002243200000000, 0.0026241300000000, -0.0003183700000000 ] - [ -0.0000823200000000, 0.0000762600000000, -0.0008284800000000 ] - [ 0.0006644700000000, 0.0000005700000000, 0.0000177400000000 ] - [ 0.0006480500000000, -0.0000063100000000, -0.0000145100000000 ] - [ -0.0053901900000000, -0.0005816300000000, 0.0032084100000000 ] - [ -0.0007926300000000, -0.0002167400000000, -0.0005936100000000 ] - [ -0.0053901900000000, -0.0005816300000000, -0.0032084100000000 ] - [ -0.0007926300000000, -0.0002167400000000, 0.0005936100000000 ] - [ 0.0006644700000000, 0.0000005700000000, -0.0000177400000000 ] - [ 0.0006480500000000, -0.0000063100000000, 0.0000145100000000 ] - [ 0.0005737600000000, 0.0008354700000000, 0.0002879500000000 ] - [ 0.0005737600000000, 0.0008354700000000, -0.0002879500000000 ] - [ -0.0000420100000000, -0.0000060400000000, 0.0000000000000000 ] - [ -0.0001037400000000, 0.0000045900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0088894400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002503300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0038289500000000, -0.0017681400000000 ] - [ 0.0000000000000000, 0.0038289500000000, 0.0017681400000000 ] - [ 0.0010118400000000, -0.0014247500000000, 0.0000000000000000 ] - [ -0.0000145300000000, -0.0001182000000000, 0.0000000000000000 ] - [ -0.0000983000000000, 0.0000087600000000, 0.0000210500000000 ] - [ -0.0000983000000000, 0.0000087600000000, -0.0000210500000000 ] - [ 0.0001124900000000, 0.0000019300000000, -0.0000162200000000 ] - [ 0.0001276500000000, 0.0000019500000000, 0.0000128700000000 ] - [ 0.0002243200000000, 0.0026241300000000, -0.0003183700000000 ] - [ 0.0000823200000000, 0.0000762600000000, -0.0008284800000000 ] - [ 0.0002243200000000, 0.0026241300000000, 0.0003183700000000 ] - [ 0.0000823200000000, 0.0000762600000000, 0.0008284800000000 ] - [ 0.0001124900000000, 0.0000019300000000, 0.0000162200000000 ] - [ 0.0001276500000000, 0.0000019500000000, -0.0000128700000000 ] - [ 0.0053901900000000, -0.0005816300000000, -0.0032084100000000 ] - [ 0.0007926300000000, -0.0002167400000000, 0.0005936100000000 ] - [ -0.0006644700000000, 0.0000005700000000, -0.0000177400000000 ] - [ -0.0006480500000000, -0.0000063100000000, 0.0000145100000000 ] - [ -0.0006644700000000, 0.0000005700000000, 0.0000177400000000 ] - [ -0.0006480500000000, -0.0000063100000000, -0.0000145100000000 ] - [ 0.0053901900000000, -0.0005816300000000, 0.0032084100000000 ] - [ 0.0007926300000000, -0.0002167400000000, -0.0005936100000000 ] - [ 0.0000983000000000, 0.0000087600000000, 0.0000210500000000 ] - [ 0.0000983000000000, 0.0000087600000000, -0.0000210500000000 ] - [ -0.0010118400000000, -0.0014247500000000, 0.0000000000000000 ] - [ 0.0000145300000000, -0.0001182000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000330700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000319000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000317800000000, 0.0000100700000000 ] - [ 0.0000000000000000, -0.0000317800000000, -0.0000100700000000 ] - [ 0.0000420100000000, -0.0000060400000000, 0.0000000000000000 ] - [ 0.0001037400000000, 0.0000045900000000, 0.0000000000000000 ] - [ -0.0005737600000000, 0.0008354700000000, 0.0002879500000000 ] - [ -0.0005737600000000, 0.0008354700000000, -0.0002879500000000 ] - [ 0.0000000000000000, -0.0643812200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005174400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0059667500000000, -0.0000755600000000 ] - [ 0.0000000000000000, 0.0059667500000000, 0.0000755600000000 ] - [ 0.0006547100000000, -0.0033959300000000, 0.0000000000000000 ] - [ 0.0010843000000000, -0.0008344800000000, 0.0000000000000000 ] - [ -0.0009556100000000, 0.0006783500000000, -0.0000025200000000 ] - [ -0.0009556100000000, 0.0006783500000000, 0.0000025200000000 ] - [ 0.0008432500000000, 0.0018318900000000, -0.0001249000000000 ] - [ 0.0008432500000000, 0.0018318900000000, 0.0001249000000000 ] - [ -0.0009842300000000, -0.0006566700000000, 0.0000000000000000 ] - [ -0.0009259600000000, -0.0007027700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008961600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008981600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008972400000000, -0.0000146400000000 ] - [ 0.0000000000000000, -0.0008972400000000, 0.0000146400000000 ] - [ 0.0009842300000000, -0.0006566700000000, 0.0000000000000000 ] - [ 0.0009259600000000, -0.0007027700000000, 0.0000000000000000 ] - [ -0.0008432500000000, 0.0018318900000000, -0.0001249000000000 ] - [ -0.0008432500000000, 0.0018318900000000, 0.0001249000000000 ] - [ 0.0009556100000000, 0.0006783500000000, -0.0000025200000000 ] - [ 0.0009556100000000, 0.0006783500000000, 0.0000025200000000 ] - [ -0.0006547100000000, -0.0033959300000000, 0.0000000000000000 ] - [ -0.0010843000000000, -0.0008344800000000, 0.0000000000000000 ] - [ 0.0019749000000000, 0.0283043500000000, 0.0000000000000000 ] - [ -0.0001204300000000, 0.0010171300000000, 0.0000000000000000 ] - [ -0.0000767000000000, -0.0000708900000000, -0.0000396000000000 ] - [ -0.0000767000000000, -0.0000708900000000, 0.0000396000000000 ] - [ -0.0000985900000000, 0.0000725400000000, 0.0000000000000000 ] - [ -0.0000798700000000, 0.0000723900000000, 0.0000000000000000 ] - [ 0.0005757700000000, -0.0074418000000000, -0.0005016500000000 ] - [ 0.0005757700000000, -0.0074418000000000, 0.0005016500000000 ] - [ 0.0000985900000000, 0.0000725400000000, 0.0000000000000000 ] - [ 0.0000798700000000, 0.0000723900000000, 0.0000000000000000 ] - [ -0.0005757700000000, -0.0074418000000000, -0.0005016500000000 ] - [ -0.0005757700000000, -0.0074418000000000, 0.0005016500000000 ] - [ -0.0019749000000000, 0.0283043500000000, 0.0000000000000000 ] - [ 0.0001204300000000, 0.0010171300000000, 0.0000000000000000 ] - [ 0.0000767000000000, -0.0000708900000000, -0.0000396000000000 ] - [ 0.0000767000000000, -0.0000708900000000, 0.0000396000000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006405400000000, -0.0028266000000000, -0.0004536900000000 ] - [ 0.0003207400000000, -0.0000804700000000, -0.0008283300000000 ] - [ -0.0001269100000000, -0.0000018100000000, -0.0000161100000000 ] - [ -0.0001117500000000, -0.0000019100000000, 0.0000128500000000 ] - [ -0.0001269100000000, -0.0000018100000000, 0.0000161100000000 ] - [ -0.0001117500000000, -0.0000019100000000, -0.0000128500000000 ] - [ 0.0006405400000000, -0.0028266000000000, 0.0004536900000000 ] - [ 0.0003207400000000, -0.0000804700000000, 0.0008283300000000 ] - [ 0.0006535700000000, -0.0000006400000000, -0.0000175800000000 ] - [ 0.0006700900000000, 0.0000063400000000, 0.0000146300000000 ] - [ 0.0040478200000000, 0.0006408300000000, -0.0031892200000000 ] - [ -0.0005220100000000, 0.0002180400000000, 0.0005912700000000 ] - [ 0.0040478200000000, 0.0006408300000000, 0.0031892200000000 ] - [ -0.0005220100000000, 0.0002180400000000, -0.0005912700000000 ] - [ 0.0006535700000000, -0.0000006400000000, 0.0000175800000000 ] - [ 0.0006700900000000, 0.0000063400000000, -0.0000146300000000 ] - [ -0.0004430600000000, -0.0008433300000000, -0.0002910500000000 ] - [ -0.0004430600000000, -0.0008433300000000, 0.0002910500000000 ] - [ -0.0000921000000000, 0.0000191800000000, 0.0000000000000000 ] - [ -0.0000303100000000, 0.0000093500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0073544300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003166200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0038574500000000, 0.0018125800000000 ] - [ 0.0000000000000000, -0.0038574500000000, -0.0018125800000000 ] - [ -0.0008777200000000, 0.0014339700000000, 0.0000000000000000 ] - [ 0.0001506900000000, 0.0001328500000000, 0.0000000000000000 ] - [ -0.0000347200000000, -0.0000226700000000, -0.0000214800000000 ] - [ -0.0000347200000000, -0.0000226700000000, 0.0000214800000000 ] - [ 0.0001269100000000, -0.0000018100000000, 0.0000161100000000 ] - [ 0.0001117500000000, -0.0000019100000000, -0.0000128500000000 ] - [ -0.0006405400000000, -0.0028266000000000, 0.0004536900000000 ] - [ -0.0003207400000000, -0.0000804700000000, 0.0008283300000000 ] - [ -0.0006405400000000, -0.0028266000000000, -0.0004536900000000 ] - [ -0.0003207400000000, -0.0000804700000000, -0.0008283300000000 ] - [ 0.0001269100000000, -0.0000018100000000, -0.0000161100000000 ] - [ 0.0001117500000000, -0.0000019100000000, 0.0000128500000000 ] - [ -0.0040478200000000, 0.0006408300000000, 0.0031892200000000 ] - [ 0.0005220100000000, 0.0002180400000000, -0.0005912700000000 ] - [ -0.0006535700000000, -0.0000006400000000, 0.0000175800000000 ] - [ -0.0006700900000000, 0.0000063400000000, -0.0000146300000000 ] - [ -0.0006535700000000, -0.0000006400000000, -0.0000175800000000 ] - [ -0.0006700900000000, 0.0000063400000000, 0.0000146300000000 ] - [ -0.0040478200000000, 0.0006408300000000, -0.0031892200000000 ] - [ 0.0005220100000000, 0.0002180400000000, 0.0005912700000000 ] - [ 0.0000347200000000, -0.0000226700000000, -0.0000214800000000 ] - [ 0.0000347200000000, -0.0000226700000000, 0.0000214800000000 ] - [ 0.0008777200000000, 0.0014339700000000, 0.0000000000000000 ] - [ -0.0001506900000000, 0.0001328500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000304400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000315800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000315700000000, -0.0000100200000000 ] - [ 0.0000000000000000, -0.0000315700000000, 0.0000100200000000 ] - [ 0.0000921000000000, 0.0000191800000000, 0.0000000000000000 ] - [ 0.0000303100000000, 0.0000093500000000, 0.0000000000000000 ] - [ 0.0004430600000000, -0.0008433300000000, -0.0002910500000000 ] - [ 0.0004430600000000, -0.0008433300000000, 0.0002910500000000 ] - [ 0.0000000000000000, 0.0650612100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012814700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0077496500000000, 0.0001829400000000 ] - [ 0.0000000000000000, -0.0077496500000000, -0.0001829400000000 ] - [ 0.0013170000000000, 0.0020096300000000, 0.0000000000000000 ] - [ 0.0009224000000000, -0.0005450400000000, 0.0000000000000000 ] - [ -0.0010505200000000, 0.0007020800000000, 0.0000028200000000 ] - [ -0.0010505200000000, 0.0007020800000000, -0.0000028200000000 ] - [ 0.0011617100000000, -0.0004461800000000, 0.0001261100000000 ] - [ 0.0011617100000000, -0.0004461800000000, -0.0001261100000000 ] - [ -0.0010215900000000, -0.0007241900000000, 0.0000000000000000 ] - [ -0.0010817000000000, -0.0006774500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008994700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008980200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008986200000000, 0.0000144200000000 ] - [ 0.0000000000000000, -0.0008986200000000, -0.0000144200000000 ] - [ 0.0010215900000000, -0.0007241900000000, 0.0000000000000000 ] - [ 0.0010817000000000, -0.0006774500000000, 0.0000000000000000 ] - [ -0.0011617100000000, -0.0004461800000000, 0.0001261100000000 ] - [ -0.0011617100000000, -0.0004461800000000, -0.0001261100000000 ] - [ 0.0010505200000000, 0.0007020800000000, 0.0000028200000000 ] - [ 0.0010505200000000, 0.0007020800000000, -0.0000028200000000 ] - [ -0.0013170000000000, 0.0020096300000000, 0.0000000000000000 ] - [ -0.0009224000000000, -0.0005450400000000, 0.0000000000000000 ] - [ -0.0013749200000000, -0.0280735400000000, 0.0000000000000000 ] - [ 0.0003225200000000, -0.0008707400000000, 0.0000000000000000 ] - [ -0.0001218600000000, -0.0000757400000000, 0.0000395100000000 ] - [ -0.0001218600000000, -0.0000757400000000, -0.0000395100000000 ] - [ -0.0001015900000000, 0.0000735100000000, 0.0000000000000000 ] - [ -0.0001205400000000, 0.0000734300000000, 0.0000000000000000 ] - [ -0.0004387100000000, 0.0072791500000000, 0.0004542900000000 ] - [ -0.0004387100000000, 0.0072791500000000, -0.0004542900000000 ] - [ 0.0001015900000000, 0.0000735100000000, 0.0000000000000000 ] - [ 0.0001205400000000, 0.0000734300000000, 0.0000000000000000 ] - [ 0.0004387100000000, 0.0072791500000000, 0.0004542900000000 ] - [ 0.0004387100000000, 0.0072791500000000, -0.0004542900000000 ] - [ 0.0013749200000000, -0.0280735400000000, 0.0000000000000000 ] - [ -0.0003225200000000, -0.0008707400000000, 0.0000000000000000 ] - [ 0.0001218600000000, -0.0000757400000000, 0.0000395100000000 ] - [ 0.0001218600000000, -0.0000757400000000, -0.0000395100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009460900000000, -0.0012390400000000, 0.0079123200000000 ] - [ -0.0011536600000000, 0.0017027600000000, -0.0043569100000000 ] - [ -0.0002480100000000, 0.0000700700000000, 0.0002256300000000 ] - [ -0.0000053700000000, -0.0000696400000000, -0.0002267400000000 ] - [ 0.0000085800000000, -0.0000700600000000, 0.0002253000000000 ] - [ -0.0002347700000000, 0.0000690000000000, -0.0002255100000000 ] - [ -0.0005465400000000, 0.0011263500000000, 0.0080869600000000 ] - [ 0.0013811000000000, -0.0016946500000000, -0.0043542100000000 ] - [ 0.0005387300000000, -0.0000676500000000, 0.0002703400000000 ] - [ 0.0007799000000000, 0.0000677500000000, -0.0002713400000000 ] - [ 0.0046193800000000, 0.0032361200000000, 0.0023296900000000 ] - [ -0.0021870700000000, -0.0012447300000000, -0.0033323300000000 ] - [ -0.0059236900000000, -0.0032371700000000, 0.0023922500000000 ] - [ 0.0008603200000000, 0.0012405600000000, -0.0033321300000000 ] - [ 0.0007774300000000, 0.0000676600000000, 0.0002699600000000 ] - [ 0.0005355400000000, -0.0000669900000000, -0.0002698900000000 ] - [ -0.0021453900000000, -0.0001229400000000, -0.0008062500000000 ] - [ 0.0022818800000000, 0.0001088600000000, -0.0008153200000000 ] - [ -0.0000659600000000, 0.0000075600000000, 0.0004109900000000 ] - [ -0.0000691500000000, 0.0000079100000000, -0.0004427900000000 ] - [ 0.0000000000000000, 0.0000132000000000, 0.0099736000000000 ] - [ 0.0000000000000000, 0.0000310500000000, -0.0033560800000000 ] - [ 0.0000000000000000, -0.0015319300000000, -0.0081864500000000 ] - [ 0.0000000000000000, 0.0014740000000000, -0.0083952900000000 ] - [ 0.0000676100000000, 0.0000064400000000, 0.0038433500000000 ] - [ 0.0000633000000000, 0.0000076400000000, -0.0019393200000000 ] - [ -0.0010613700000000, -0.0000003300000000, 0.0000218400000000 ] - [ 0.0009263200000000, -0.0000155100000000, 0.0000208700000000 ] - [ -0.0000085800000000, -0.0000700600000000, 0.0002253000000000 ] - [ 0.0002347700000000, 0.0000690000000000, -0.0002255100000000 ] - [ 0.0005465400000000, 0.0011263500000000, 0.0080869600000000 ] - [ -0.0013811000000000, -0.0016946500000000, -0.0043542100000000 ] - [ -0.0009460900000000, -0.0012390400000000, 0.0079123200000000 ] - [ 0.0011536600000000, 0.0017027600000000, -0.0043569100000000 ] - [ 0.0002480100000000, 0.0000700700000000, 0.0002256300000000 ] - [ 0.0000053700000000, -0.0000696400000000, -0.0002267400000000 ] - [ 0.0059236900000000, -0.0032371700000000, 0.0023922500000000 ] - [ -0.0008603200000000, 0.0012405600000000, -0.0033321300000000 ] - [ -0.0007774300000000, 0.0000676600000000, 0.0002699600000000 ] - [ -0.0005355400000000, -0.0000669900000000, -0.0002698900000000 ] - [ -0.0005387300000000, -0.0000676500000000, 0.0002703400000000 ] - [ -0.0007799000000000, 0.0000677500000000, -0.0002713400000000 ] - [ -0.0046193800000000, 0.0032361200000000, 0.0023296900000000 ] - [ 0.0021870700000000, -0.0012447300000000, -0.0033323300000000 ] - [ 0.0010613700000000, -0.0000003300000000, 0.0000218400000000 ] - [ -0.0009263200000000, -0.0000155100000000, 0.0000208700000000 ] - [ -0.0000676100000000, 0.0000064400000000, 0.0038433500000000 ] - [ -0.0000633000000000, 0.0000076400000000, -0.0019393200000000 ] - [ 0.0000000000000000, 0.0000315600000000, 0.0001509800000000 ] - [ 0.0000000000000000, 0.0000315300000000, -0.0001478400000000 ] - [ 0.0000000000000000, -0.0000286100000000, -0.0000012800000000 ] - [ 0.0000000000000000, -0.0000342700000000, -0.0000017300000000 ] - [ 0.0000659600000000, 0.0000075600000000, 0.0004109900000000 ] - [ 0.0000691500000000, 0.0000079100000000, -0.0004427900000000 ] - [ 0.0021453900000000, -0.0001229400000000, -0.0008062500000000 ] - [ -0.0022818800000000, 0.0001088600000000, -0.0008153200000000 ] - [ 0.0000000000000000, 0.0011633000000000, -0.0496155700000000 ] - [ 0.0000000000000000, 0.0008974700000000, 0.0069386800000000 ] - [ 0.0000000000000000, -0.0010301200000000, 0.0058685900000000 ] - [ 0.0000000000000000, -0.0007713100000000, 0.0058529700000000 ] - [ 0.0009838700000000, -0.0006892600000000, -0.0045707000000000 ] - [ 0.0010090900000000, -0.0006905700000000, 0.0021755700000000 ] - [ -0.0001275700000000, 0.0006949900000000, -0.0000010000000000 ] - [ -0.0018821800000000, 0.0006863800000000, 0.0000002900000000 ] - [ 0.0034941000000000, 0.0007751600000000, 0.0008696400000000 ] - [ -0.0014844600000000, 0.0006064800000000, 0.0008778400000000 ] - [ -0.0010053400000000, -0.0006909700000000, -0.0005181400000000 ] - [ -0.0010036000000000, -0.0006906800000000, 0.0005224800000000 ] - [ 0.0000000000000000, 0.0008973500000000, -0.0001986600000000 ] - [ 0.0000000000000000, 0.0008975900000000, 0.0001940600000000 ] - [ 0.0000000000000000, -0.0009116900000000, 0.0000017900000000 ] - [ 0.0000000000000000, -0.0008832400000000, 0.0000027600000000 ] - [ 0.0010053400000000, -0.0006909700000000, -0.0005181400000000 ] - [ 0.0010036000000000, -0.0006906800000000, 0.0005224800000000 ] - [ -0.0034941000000000, 0.0007751600000000, 0.0008696400000000 ] - [ 0.0014844600000000, 0.0006064800000000, 0.0008778400000000 ] - [ 0.0001275700000000, 0.0006949900000000, -0.0000010000000000 ] - [ 0.0018821800000000, 0.0006863800000000, 0.0000002900000000 ] - [ -0.0009838700000000, -0.0006892600000000, -0.0045707000000000 ] - [ -0.0010090900000000, -0.0006905700000000, 0.0021755700000000 ] - [ 0.0000397600000000, 0.0000664900000000, -0.0199726400000000 ] - [ 0.0001052000000000, 0.0000718200000000, 0.0069319600000000 ] - [ 0.0003702000000000, 0.0000021800000000, 0.0000083100000000 ] - [ -0.0005706200000000, -0.0001487400000000, 0.0000097700000000 ] - [ -0.0001027300000000, 0.0000725400000000, -0.0004936300000000 ] - [ -0.0000995200000000, 0.0000733200000000, 0.0004764100000000 ] - [ 0.0162300700000000, -0.0002347400000000, 0.0142996900000000 ] - [ -0.0158353800000000, 0.0000827100000000, 0.0142071100000000 ] - [ 0.0001027300000000, 0.0000725400000000, -0.0004936300000000 ] - [ 0.0000995200000000, 0.0000733200000000, 0.0004764100000000 ] - [ -0.0162300700000000, -0.0002347400000000, 0.0142996900000000 ] - [ 0.0158353800000000, 0.0000827100000000, 0.0142071100000000 ] - [ -0.0000397600000000, 0.0000664900000000, -0.0199726400000000 ] - [ -0.0001052000000000, 0.0000718200000000, 0.0069319600000000 ] - [ -0.0003702000000000, 0.0000021800000000, 0.0000083100000000 ] - [ 0.0005706200000000, -0.0001487400000000, 0.0000097700000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005786800000000, -0.0040091500000000, -0.0055292400000000 ] - [ 0.0018654200000000, -0.0000459800000000, 0.0016453900000000 ] - [ -0.0028350700000000, -0.0015262000000000, -0.0023816500000000 ] - [ -0.0003791900000000, 0.0002006800000000, 0.0009515100000000 ] - [ -0.0028350700000000, -0.0015262000000000, 0.0023816500000000 ] - [ -0.0003791900000000, 0.0002006800000000, -0.0009515100000000 ] - [ -0.0005786800000000, -0.0040091500000000, 0.0055292400000000 ] - [ 0.0018654200000000, -0.0000459800000000, -0.0016453900000000 ] - [ -0.0023635600000000, 0.0025495000000000, -0.0034769600000000 ] - [ 0.0003806700000000, -0.0001499700000000, 0.0013556500000000 ] - [ 0.0083094200000000, -0.0012207800000000, 0.0004383100000000 ] - [ 0.0011532400000000, -0.0000536800000000, 0.0015175800000000 ] - [ 0.0083094200000000, -0.0012207800000000, -0.0004383100000000 ] - [ 0.0011532400000000, -0.0000536800000000, -0.0015175800000000 ] - [ -0.0023635600000000, 0.0025495000000000, 0.0034769600000000 ] - [ 0.0003806700000000, -0.0001499700000000, -0.0013556500000000 ] - [ 0.0111402800000000, 0.0000117000000000, -0.0009670700000000 ] - [ 0.0111402800000000, 0.0000117000000000, 0.0009670700000000 ] - [ 0.0311479000000000, 0.0032885800000000, 0.0000000000000000 ] - [ 0.0025237800000000, 0.0000672300000000, 0.0000000000000000 ] - [ -0.0044951400000000, 0.0002453800000000, 0.0000000000000000 ] - [ 0.0000680300000000, 0.0000695400000000, 0.0000000000000000 ] - [ -0.0020878100000000, 0.0000047400000000, 0.0017234600000000 ] - [ -0.0020878100000000, 0.0000047400000000, -0.0017234600000000 ] - [ 0.0181351100000000, -0.0000750700000000, 0.0000000000000000 ] - [ 0.0037505200000000, 0.0000362700000000, 0.0000000000000000 ] - [ 0.0026840200000000, -0.0008556900000000, -0.0027214400000000 ] - [ 0.0026840200000000, -0.0008556900000000, 0.0027214400000000 ] - [ -0.0015596900000000, -0.0000369400000000, 0.0001849200000000 ] - [ -0.0012370200000000, 0.0000811400000000, -0.0002251900000000 ] - [ -0.0022412700000000, 0.0000593000000000, 0.0008091200000000 ] - [ -0.0012053900000000, -0.0001527000000000, -0.0006734800000000 ] - [ -0.0022412700000000, 0.0000593000000000, -0.0008091200000000 ] - [ -0.0012053900000000, -0.0001527000000000, 0.0006734800000000 ] - [ -0.0015596900000000, -0.0000369400000000, -0.0001849200000000 ] - [ -0.0012370200000000, 0.0000811400000000, 0.0002251900000000 ] - [ -0.0010775900000000, -0.0001673700000000, 0.0005249200000000 ] - [ -0.0004595700000000, 0.0001700100000000, -0.0004948600000000 ] - [ -0.0021779600000000, 0.0000447500000000, 0.0001172700000000 ] - [ -0.0019840600000000, -0.0000833400000000, -0.0001658600000000 ] - [ -0.0021779600000000, 0.0000447500000000, -0.0001172700000000 ] - [ -0.0019840600000000, -0.0000833400000000, 0.0001658600000000 ] - [ -0.0010775900000000, -0.0001673700000000, -0.0005249200000000 ] - [ -0.0004595700000000, 0.0001700100000000, 0.0004948600000000 ] - [ -0.0023365500000000, -0.0000377700000000, -0.0000437600000000 ] - [ -0.0023365500000000, -0.0000377700000000, 0.0000437600000000 ] - [ -0.0026876000000000, -0.0000552400000000, 0.0000000000000000 ] - [ -0.0022643200000000, -0.0000181700000000, 0.0000000000000000 ] - [ -0.0030911800000000, -0.0000540000000000, 0.0000000000000000 ] - [ -0.0016133100000000, -0.0000062200000000, 0.0000000000000000 ] - [ -0.0027447600000000, -0.0000343900000000, -0.0007017400000000 ] - [ -0.0027447600000000, -0.0000343900000000, 0.0007017400000000 ] - [ -0.0024808000000000, 0.0000410600000000, 0.0000000000000000 ] - [ -0.0022078600000000, 0.0000249900000000, 0.0000000000000000 ] - [ -0.0024809600000000, 0.0000381700000000, 0.0002604000000000 ] - [ -0.0024809600000000, 0.0000381700000000, -0.0002604000000000 ] - [ 0.0114207600000000, 0.0005664900000000, 0.0000000000000000 ] - [ 0.0000203800000000, 0.0009798800000000, 0.0000000000000000 ] - [ 0.0018563800000000, -0.0007396900000000, -0.0024895500000000 ] - [ 0.0018563800000000, -0.0007396900000000, 0.0024895500000000 ] - [ -0.0939865500000000, 0.0054299600000000, 0.0000000000000000 ] - [ -0.0025736100000000, -0.0006538600000000, 0.0000000000000000 ] - [ 0.0001542100000000, 0.0007036600000000, 0.0094198500000000 ] - [ 0.0001542100000000, 0.0007036600000000, -0.0094198500000000 ] - [ -0.0071303400000000, 0.0000700800000000, -0.0000359300000000 ] - [ -0.0071303400000000, 0.0000700800000000, 0.0000359300000000 ] - [ 0.0032198200000000, 0.0005935700000000, 0.0000000000000000 ] - [ -0.0034668000000000, -0.0005566000000000, 0.0000000000000000 ] - [ 0.0026985000000000, 0.0008784800000000, 0.0000000000000000 ] - [ 0.0012129000000000, 0.0008204900000000, 0.0000000000000000 ] - [ 0.0019478800000000, -0.0008501100000000, 0.0008796500000000 ] - [ 0.0019478800000000, -0.0008501100000000, -0.0008796500000000 ] - [ 0.0034675700000000, -0.0006995100000000, 0.0000000000000000 ] - [ 0.0031551100000000, -0.0006962400000000, 0.0000000000000000 ] - [ 0.0013314200000000, 0.0006971600000000, -0.0002646700000000 ] - [ 0.0013314200000000, 0.0006971600000000, 0.0002646700000000 ] - [ 0.0033127600000000, 0.0006984100000000, 0.0000353800000000 ] - [ 0.0033127600000000, 0.0006984100000000, -0.0000353800000000 ] - [ 0.0016213700000000, -0.0006901300000000, 0.0000000000000000 ] - [ 0.0010386900000000, -0.0007016800000000, 0.0000000000000000 ] - [ -0.0009311800000000, 0.0021421100000000, 0.0000000000000000 ] - [ -0.0025715500000000, -0.0000283400000000, 0.0000000000000000 ] - [ 0.0010036400000000, -0.0004734300000000, 0.0038404800000000 ] - [ 0.0010036400000000, -0.0004734300000000, -0.0038404800000000 ] - [ 0.0148691000000000, -0.0007950000000000, 0.0000000000000000 ] - [ -0.0000887800000000, 0.0003563700000000, 0.0000000000000000 ] - [ -0.0012388400000000, -0.0001171400000000, -0.0189738200000000 ] - [ -0.0012388400000000, -0.0001171400000000, 0.0189738200000000 ] - [ 0.0039152800000000, 0.0003556900000000, 0.0000000000000000 ] - [ 0.0027492600000000, 0.0002481000000000, 0.0000000000000000 ] - [ 0.0031107200000000, 0.0000632400000000, -0.0011982200000000 ] - [ 0.0031107200000000, 0.0000632400000000, 0.0011982200000000 ] - [ 0.0047203000000000, -0.0001783700000000, 0.0000000000000000 ] - [ 0.0015974200000000, 0.0000438100000000, 0.0000000000000000 ] - [ 0.0034316900000000, -0.0003279600000000, 0.0002911900000000 ] - [ 0.0034316900000000, -0.0003279600000000, -0.0002911900000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006725100000000, 0.0039827700000000, 0.0054830900000000 ] - [ -0.0016323900000000, 0.0000452800000000, -0.0016439500000000 ] - [ 0.0025911900000000, 0.0015316200000000, 0.0023867400000000 ] - [ 0.0001411800000000, -0.0002003200000000, -0.0009475200000000 ] - [ 0.0025911900000000, 0.0015316200000000, -0.0023867400000000 ] - [ 0.0001411800000000, -0.0002003200000000, 0.0009475200000000 ] - [ 0.0006725100000000, 0.0039827700000000, -0.0054830900000000 ] - [ -0.0016323900000000, 0.0000452800000000, 0.0016439500000000 ] - [ 0.0036531900000000, -0.0025389500000000, 0.0034587300000000 ] - [ 0.0009369800000000, 0.0001501800000000, -0.0013470600000000 ] - [ -0.0098401000000000, 0.0014360300000000, -0.0006477600000000 ] - [ -0.0024760700000000, 0.0000550500000000, -0.0015100400000000 ] - [ -0.0098401000000000, 0.0014360300000000, 0.0006477600000000 ] - [ -0.0024760700000000, 0.0000550500000000, 0.0015100400000000 ] - [ 0.0036531900000000, -0.0025389500000000, -0.0034587300000000 ] - [ 0.0009369800000000, 0.0001501800000000, 0.0013470600000000 ] - [ -0.0109713400000000, -0.0000258600000000, 0.0010227900000000 ] - [ -0.0109713400000000, -0.0000258600000000, -0.0010227900000000 ] - [ -0.0292307000000000, -0.0029178800000000, 0.0000000000000000 ] - [ -0.0026379300000000, -0.0000513900000000, 0.0000000000000000 ] - [ 0.0044888300000000, -0.0001878800000000, 0.0000000000000000 ] - [ -0.0000804400000000, -0.0000062000000000, 0.0000000000000000 ] - [ 0.0020763100000000, -0.0000702200000000, -0.0017289200000000 ] - [ 0.0020763100000000, -0.0000702200000000, 0.0017289200000000 ] - [ -0.0179547900000000, 0.0000974200000000, 0.0000000000000000 ] - [ -0.0036026700000000, -0.0000238300000000, 0.0000000000000000 ] - [ -0.0027951700000000, 0.0008325000000000, 0.0027055500000000 ] - [ -0.0027951700000000, 0.0008325000000000, -0.0027055500000000 ] - [ 0.0017936300000000, 0.0000361400000000, -0.0001833200000000 ] - [ 0.0014724300000000, -0.0000810100000000, 0.0002242500000000 ] - [ 0.0020000900000000, -0.0000564000000000, -0.0008154100000000 ] - [ 0.0009599300000000, 0.0001529200000000, 0.0006736200000000 ] - [ 0.0020000900000000, -0.0000564000000000, 0.0008154100000000 ] - [ 0.0009599300000000, 0.0001529200000000, -0.0006736200000000 ] - [ 0.0017936300000000, 0.0000361400000000, 0.0001833200000000 ] - [ 0.0014724300000000, -0.0000810100000000, -0.0002242500000000 ] - [ 0.0023920600000000, 0.0001669500000000, -0.0005278800000000 ] - [ 0.0017716200000000, -0.0001692300000000, 0.0004945800000000 ] - [ 0.0008562500000000, -0.0000439700000000, -0.0001158900000000 ] - [ 0.0006633500000000, 0.0000831200000000, 0.0001652200000000 ] - [ 0.0008562500000000, -0.0000439700000000, 0.0001158900000000 ] - [ 0.0006633500000000, 0.0000831200000000, -0.0001652200000000 ] - [ 0.0023920600000000, 0.0001669500000000, 0.0005278800000000 ] - [ 0.0017716200000000, -0.0001692300000000, -0.0004945800000000 ] - [ 0.0024640300000000, 0.0000223500000000, 0.0000432400000000 ] - [ 0.0024640300000000, 0.0000223500000000, -0.0000432400000000 ] - [ 0.0025478600000000, 0.0000707300000000, 0.0000000000000000 ] - [ 0.0021232000000000, 0.0000334600000000, 0.0000000000000000 ] - [ 0.0030759000000000, 0.0001158500000000, 0.0000000000000000 ] - [ 0.0016101300000000, 0.0000693200000000, 0.0000000000000000 ] - [ 0.0027370300000000, -0.0000271800000000, 0.0006982400000000 ] - [ 0.0027370300000000, -0.0000271800000000, -0.0006982400000000 ] - [ 0.0026084000000000, -0.0000254100000000, 0.0000000000000000 ] - [ 0.0023346100000000, -0.0000093500000000, 0.0000000000000000 ] - [ 0.0023400400000000, -0.0000536300000000, -0.0002615100000000 ] - [ 0.0023400400000000, -0.0000536300000000, 0.0002615100000000 ] - [ -0.0115488800000000, 0.0012264900000000, 0.0000000000000000 ] - [ -0.0000115700000000, 0.0008156400000000, 0.0000000000000000 ] - [ -0.0018439800000000, -0.0010560600000000, 0.0024897700000000 ] - [ -0.0018439800000000, -0.0010560600000000, -0.0024897700000000 ] - [ 0.0944350400000000, -0.0075827200000000, 0.0000000000000000 ] - [ 0.0045684600000000, -0.0007277500000000, 0.0000000000000000 ] - [ -0.0021684500000000, 0.0006796500000000, -0.0093362000000000 ] - [ -0.0021684500000000, 0.0006796500000000, 0.0093362000000000 ] - [ 0.0091174300000000, 0.0013195600000000, -0.0000068900000000 ] - [ 0.0091174300000000, 0.0013195600000000, 0.0000068900000000 ] - [ -0.0052266000000000, -0.0019818900000000, 0.0000000000000000 ] - [ 0.0014416500000000, -0.0008233800000000, 0.0000000000000000 ] - [ -0.0026890600000000, 0.0009138500000000, 0.0000000000000000 ] - [ -0.0012100000000000, 0.0009739900000000, 0.0000000000000000 ] - [ -0.0019417000000000, -0.0009432400000000, -0.0008748800000000 ] - [ -0.0019417000000000, -0.0009432400000000, 0.0008748800000000 ] - [ -0.0014537900000000, -0.0006814000000000, 0.0000000000000000 ] - [ -0.0011423600000000, -0.0006843000000000, 0.0000000000000000 ] - [ -0.0033320000000000, 0.0006834600000000, 0.0002652900000000 ] - [ -0.0033320000000000, 0.0006834600000000, -0.0002652900000000 ] - [ -0.0012995500000000, 0.0006822800000000, -0.0000345200000000 ] - [ -0.0012995500000000, 0.0006822800000000, 0.0000345200000000 ] - [ -0.0036222300000000, -0.0006909700000000, 0.0000000000000000 ] - [ -0.0030386300000000, -0.0006789700000000, 0.0000000000000000 ] - [ 0.0012309600000000, -0.0020056700000000, 0.0000000000000000 ] - [ 0.0027757300000000, 0.0001697800000000, 0.0000000000000000 ] - [ -0.0012042300000000, 0.0003189900000000, -0.0038190200000000 ] - [ -0.0012042300000000, 0.0003189900000000, 0.0038190200000000 ] - [ -0.0149373000000000, 0.0009605600000000, 0.0000000000000000 ] - [ -0.0001210300000000, -0.0002086400000000, 0.0000000000000000 ] - [ 0.0014903400000000, -0.0000240000000000, 0.0190386600000000 ] - [ 0.0014903400000000, -0.0000240000000000, -0.0190386600000000 ] - [ -0.0036995500000000, -0.0002105600000000, 0.0000000000000000 ] - [ -0.0025381100000000, -0.0001037400000000, 0.0000000000000000 ] - [ -0.0033032000000000, -0.0002067800000000, 0.0012036200000000 ] - [ -0.0033032000000000, -0.0002067800000000, -0.0012036200000000 ] - [ -0.0049186100000000, 0.0003232500000000, 0.0000000000000000 ] - [ -0.0017823600000000, 0.0001009300000000, 0.0000000000000000 ] - [ -0.0032185000000000, 0.0001833200000000, -0.0002890800000000 ] - [ -0.0032185000000000, 0.0001833200000000, 0.0002890800000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0035978500000000, 0.0010115400000000, -0.0026716200000000 ] - [ 0.0000159600000000, -0.0001869700000000, 0.0006439600000000 ] - [ -0.0001609000000000, -0.0002594700000000, -0.0000831200000000 ] - [ -0.0000549500000000, 0.0000258300000000, 0.0000192600000000 ] - [ -0.0001609000000000, -0.0002594700000000, 0.0000831200000000 ] - [ -0.0000549500000000, 0.0000258300000000, -0.0000192600000000 ] - [ -0.0035978500000000, 0.0010115400000000, 0.0026716200000000 ] - [ 0.0000159600000000, -0.0001869700000000, -0.0006439600000000 ] - [ 0.0008328900000000, 0.0006260800000000, -0.0003240200000000 ] - [ 0.0006529200000000, -0.0000602400000000, 0.0000725600000000 ] - [ -0.0035401500000000, 0.0039244600000000, -0.0022203700000000 ] - [ -0.0010328900000000, -0.0000296000000000, -0.0008987900000000 ] - [ -0.0035401500000000, 0.0039244600000000, 0.0022203700000000 ] - [ -0.0010328900000000, -0.0000296000000000, 0.0008987900000000 ] - [ 0.0008328900000000, 0.0006260800000000, 0.0003240200000000 ] - [ 0.0006529200000000, -0.0000602400000000, -0.0000725600000000 ] - [ -0.0003319500000000, 0.0047155900000000, 0.0011722700000000 ] - [ -0.0003319500000000, 0.0047155900000000, -0.0011722700000000 ] - [ 0.0044379700000000, 0.0054226400000000, 0.0000000000000000 ] - [ 0.0001530100000000, -0.0000141700000000, 0.0000000000000000 ] - [ 0.0013842100000000, -0.0012613100000000, 0.0000000000000000 ] - [ -0.0001563400000000, -0.0000741700000000, 0.0000000000000000 ] - [ 0.0005995000000000, 0.0007631800000000, -0.0002314200000000 ] - [ 0.0005995000000000, 0.0007631800000000, 0.0002314200000000 ] - [ -0.0027641000000000, 0.0049185400000000, 0.0000000000000000 ] - [ 0.0001147800000000, -0.0001285100000000, 0.0000000000000000 ] - [ -0.0001094100000000, -0.0007943900000000, -0.0000385200000000 ] - [ -0.0001094100000000, -0.0007943900000000, 0.0000385200000000 ] - [ 0.0001257800000000, 0.0000033900000000, -0.0000025500000000 ] - [ 0.0001297600000000, 0.0000033300000000, -0.0000014700000000 ] - [ -0.0002582100000000, -0.0000688000000000, -0.0001108600000000 ] - [ -0.0001398500000000, 0.0000848000000000, 0.0000942800000000 ] - [ -0.0002582100000000, -0.0000688000000000, 0.0001108600000000 ] - [ -0.0001398500000000, 0.0000848000000000, -0.0000942800000000 ] - [ 0.0001257800000000, 0.0000033900000000, 0.0000025500000000 ] - [ 0.0001297600000000, 0.0000033300000000, 0.0000014700000000 ] - [ 0.0007014300000000, 0.0000667900000000, -0.0000633700000000 ] - [ 0.0006140000000000, -0.0000693400000000, 0.0000465600000000 ] - [ -0.0006531700000000, -0.0000030000000000, -0.0000026200000000 ] - [ -0.0006557400000000, -0.0000026700000000, -0.0000035100000000 ] - [ -0.0006531700000000, -0.0000030000000000, 0.0000026200000000 ] - [ -0.0006557400000000, -0.0000026700000000, 0.0000035100000000 ] - [ 0.0007014300000000, 0.0000667900000000, 0.0000633700000000 ] - [ 0.0006140000000000, -0.0000693400000000, -0.0000465600000000 ] - [ 0.0000743900000000, -0.0000067200000000, -0.0000004400000000 ] - [ 0.0000743900000000, -0.0000067200000000, 0.0000004400000000 ] - [ -0.0000634000000000, -0.0000110900000000, 0.0000000000000000 ] - [ -0.0000489700000000, 0.0000049700000000, 0.0000000000000000 ] - [ 0.0000526700000000, 0.0000537800000000, 0.0000000000000000 ] - [ 0.0000083100000000, 0.0000237900000000, 0.0000000000000000 ] - [ -0.0000354200000000, -0.0000525200000000, -0.0000149900000000 ] - [ -0.0000354200000000, -0.0000525200000000, 0.0000149900000000 ] - [ 0.0000740300000000, 0.0000067500000000, 0.0000000000000000 ] - [ 0.0000693800000000, 0.0000059700000000, 0.0000000000000000 ] - [ -0.0000523800000000, 0.0000035900000000, -0.0000142600000000 ] - [ -0.0000523800000000, 0.0000035900000000, 0.0000142600000000 ] - [ -0.0004168100000000, -0.0018038600000000, 0.0000000000000000 ] - [ 0.0001391000000000, 0.0007523800000000, 0.0000000000000000 ] - [ -0.0000198700000000, 0.0002390800000000, 0.0000861200000000 ] - [ -0.0000198700000000, 0.0002390800000000, -0.0000861200000000 ] - [ 0.0077912700000000, -0.0683058000000000, 0.0000000000000000 ] - [ 0.0010436900000000, -0.0008134900000000, 0.0000000000000000 ] - [ -0.0010022700000000, -0.0008013700000000, 0.0004593300000000 ] - [ -0.0010022700000000, -0.0008013700000000, -0.0004593300000000 ] - [ 0.0016241200000000, 0.0071857700000000, -0.0019475500000000 ] - [ 0.0016241200000000, 0.0071857700000000, 0.0019475500000000 ] - [ -0.0021943000000000, 0.0091400700000000, 0.0000000000000000 ] - [ -0.0011326500000000, -0.0007433200000000, 0.0000000000000000 ] - [ -0.0000566900000000, 0.0009305000000000, 0.0000000000000000 ] - [ -0.0000214800000000, 0.0008849700000000, 0.0000000000000000 ] - [ -0.0000243700000000, -0.0009088700000000, 0.0000027100000000 ] - [ -0.0000243700000000, -0.0009088700000000, -0.0000027100000000 ] - [ 0.0009913700000000, -0.0006906600000000, 0.0000000000000000 ] - [ 0.0009942600000000, -0.0006919900000000, 0.0000000000000000 ] - [ -0.0009981700000000, 0.0006962400000000, 0.0000083200000000 ] - [ -0.0009981700000000, 0.0006962400000000, -0.0000083200000000 ] - [ 0.0009917200000000, 0.0006913700000000, 0.0000009100000000 ] - [ 0.0009917200000000, 0.0006913700000000, -0.0000009100000000 ] - [ -0.0010053100000000, -0.0007115600000000, 0.0000000000000000 ] - [ -0.0009932200000000, -0.0006842200000000, 0.0000000000000000 ] - [ 0.0046785300000000, 0.0355759600000000, 0.0000000000000000 ] - [ -0.0000025500000000, 0.0010655400000000, 0.0000000000000000 ] - [ -0.0001876100000000, -0.0000267700000000, -0.0000412800000000 ] - [ -0.0001876100000000, -0.0000267700000000, 0.0000412800000000 ] - [ 0.0010151200000000, -0.0002215800000000, 0.0000000000000000 ] - [ -0.0002237200000000, 0.0001434800000000, 0.0000000000000000 ] - [ -0.0003663000000000, -0.0081628200000000, 0.0017020500000000 ] - [ -0.0003663000000000, -0.0081628200000000, -0.0017020500000000 ] - [ 0.0000827100000000, 0.0000739300000000, 0.0000000000000000 ] - [ 0.0000781900000000, 0.0000771500000000, 0.0000000000000000 ] - [ -0.0001100300000000, -0.0001179900000000, 0.0000068700000000 ] - [ -0.0001100300000000, -0.0001179900000000, -0.0000068700000000 ] - [ -0.0003432500000000, 0.0002302500000000, 0.0000000000000000 ] - [ 0.0000658400000000, 0.0000260000000000, 0.0000000000000000 ] - [ 0.0000932000000000, -0.0000799800000000, 0.0000000200000000 ] - [ 0.0000932000000000, -0.0000799800000000, -0.0000000200000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0038369100000000, -0.0010961700000000, 0.0026860500000000 ] - [ 0.0002180600000000, 0.0001834000000000, -0.0006472200000000 ] - [ -0.0000679500000000, 0.0002790300000000, 0.0000992800000000 ] - [ -0.0001862400000000, -0.0000235300000000, -0.0000203200000000 ] - [ -0.0000679500000000, 0.0002790300000000, -0.0000992800000000 ] - [ -0.0001862400000000, -0.0000235300000000, 0.0000203200000000 ] - [ 0.0038369100000000, -0.0010961700000000, -0.0026860500000000 ] - [ 0.0002180600000000, 0.0001834000000000, 0.0006472200000000 ] - [ 0.0004858600000000, -0.0006553900000000, 0.0003377900000000 ] - [ 0.0006640400000000, 0.0000558100000000, -0.0000738900000000 ] - [ 0.0019877900000000, -0.0036633000000000, 0.0020247000000000 ] - [ -0.0002850600000000, 0.0000367400000000, 0.0008963100000000 ] - [ 0.0019877900000000, -0.0036633000000000, -0.0020247000000000 ] - [ -0.0002850600000000, 0.0000367400000000, -0.0008963100000000 ] - [ 0.0004858600000000, -0.0006553900000000, -0.0003377900000000 ] - [ 0.0006640400000000, 0.0000558100000000, 0.0000738900000000 ] - [ 0.0004390700000000, -0.0047598400000000, -0.0011245800000000 ] - [ 0.0004390700000000, -0.0047598400000000, 0.0011245800000000 ] - [ -0.0044822100000000, -0.0054325600000000, 0.0000000000000000 ] - [ -0.0002881700000000, 0.0000316600000000, 0.0000000000000000 ] - [ -0.0013756800000000, 0.0013259900000000, 0.0000000000000000 ] - [ 0.0001557700000000, 0.0001366100000000, 0.0000000000000000 ] - [ -0.0005887700000000, -0.0008321400000000, 0.0002256300000000 ] - [ -0.0005887700000000, -0.0008321400000000, -0.0002256300000000 ] - [ 0.0030282700000000, -0.0063878500000000, 0.0000000000000000 ] - [ 0.0000138200000000, 0.0001388400000000, 0.0000000000000000 ] - [ -0.0000546800000000, 0.0007880400000000, 0.0000246500000000 ] - [ -0.0000546800000000, 0.0007880400000000, -0.0000246500000000 ] - [ 0.0001168700000000, -0.0000038500000000, 0.0000023600000000 ] - [ 0.0001119700000000, -0.0000042400000000, 0.0000029300000000 ] - [ 0.0000227300000000, 0.0000685200000000, 0.0001091600000000 ] - [ -0.0000978800000000, -0.0000832500000000, -0.0000929000000000 ] - [ 0.0000227300000000, 0.0000685200000000, -0.0001091600000000 ] - [ -0.0000978800000000, -0.0000832500000000, 0.0000929000000000 ] - [ 0.0001168700000000, -0.0000038500000000, -0.0000023600000000 ] - [ 0.0001119700000000, -0.0000042400000000, -0.0000029300000000 ] - [ 0.0006200000000000, -0.0000665000000000, 0.0000620200000000 ] - [ 0.0007061900000000, 0.0000687500000000, -0.0000451800000000 ] - [ -0.0006612500000000, 0.0000035000000000, 0.0000028400000000 ] - [ -0.0006593300000000, 0.0000036700000000, 0.0000049400000000 ] - [ -0.0006612500000000, 0.0000035000000000, -0.0000028400000000 ] - [ -0.0006593300000000, 0.0000036700000000, -0.0000049400000000 ] - [ 0.0006200000000000, -0.0000665000000000, -0.0000620200000000 ] - [ 0.0007061900000000, 0.0000687500000000, 0.0000451800000000 ] - [ 0.0000647300000000, -0.0000078900000000, 0.0000007200000000 ] - [ 0.0000647300000000, -0.0000078900000000, -0.0000007200000000 ] - [ -0.0000645400000000, 0.0000258900000000, 0.0000000000000000 ] - [ -0.0000811600000000, 0.0000098000000000, 0.0000000000000000 ] - [ -0.0000482200000000, 0.0000095300000000, 0.0000000000000000 ] - [ -0.0000066800000000, 0.0000402100000000, 0.0000000000000000 ] - [ 0.0000422200000000, -0.0000097500000000, 0.0000177100000000 ] - [ 0.0000422200000000, -0.0000097500000000, -0.0000177100000000 ] - [ 0.0000654600000000, 0.0000082800000000, 0.0000000000000000 ] - [ 0.0000687700000000, 0.0000091200000000, 0.0000000000000000 ] - [ -0.0000771400000000, -0.0000183800000000, 0.0000136600000000 ] - [ -0.0000771400000000, -0.0000183800000000, -0.0000136600000000 ] - [ 0.0004330400000000, 0.0036033800000000, 0.0000000000000000 ] - [ -0.0001386400000000, 0.0010434500000000, 0.0000000000000000 ] - [ 0.0000186300000000, -0.0020406200000000, -0.0000828000000000 ] - [ 0.0000186300000000, -0.0020406200000000, 0.0000828000000000 ] - [ -0.0052290700000000, 0.0683078400000000, 0.0000000000000000 ] - [ 0.0009711700000000, -0.0005669800000000, 0.0000000000000000 ] - [ -0.0010277300000000, 0.0021798100000000, -0.0004994300000000 ] - [ -0.0010277300000000, 0.0021798100000000, 0.0004994300000000 ] - [ 0.0003762300000000, -0.0058162600000000, 0.0020640000000000 ] - [ 0.0003762300000000, -0.0058162600000000, -0.0020640000000000 ] - [ 0.0003798000000000, -0.0105667300000000, 0.0000000000000000 ] - [ -0.0008677000000000, -0.0006360900000000, 0.0000000000000000 ] - [ 0.0000513900000000, 0.0008646500000000, 0.0000000000000000 ] - [ 0.0000206700000000, 0.0009119900000000, 0.0000000000000000 ] - [ 0.0000208200000000, -0.0008868400000000, -0.0000057400000000 ] - [ 0.0000208200000000, -0.0008868400000000, 0.0000057400000000 ] - [ 0.0010107200000000, -0.0006891700000000, 0.0000000000000000 ] - [ 0.0010075400000000, -0.0006877900000000, 0.0000000000000000 ] - [ -0.0010131100000000, 0.0006835300000000, -0.0000086800000000 ] - [ -0.0010131100000000, 0.0006835300000000, 0.0000086800000000 ] - [ 0.0010097500000000, 0.0006884700000000, -0.0000009500000000 ] - [ 0.0010097500000000, 0.0006884700000000, 0.0000009500000000 ] - [ -0.0010057300000000, -0.0006690600000000, 0.0000000000000000 ] - [ -0.0010178600000000, -0.0006957400000000, 0.0000000000000000 ] - [ -0.0049665100000000, -0.0355383400000000, 0.0000000000000000 ] - [ 0.0001947000000000, -0.0009178000000000, 0.0000000000000000 ] - [ 0.0000075400000000, -0.0001189000000000, 0.0000301900000000 ] - [ 0.0000075400000000, -0.0001189000000000, -0.0000301900000000 ] - [ -0.0012896100000000, 0.0003870100000000, 0.0000000000000000 ] - [ 0.0000236400000000, 0.0000024800000000, 0.0000000000000000 ] - [ 0.0006330800000000, 0.0080187600000000, -0.0017432900000000 ] - [ 0.0006330800000000, 0.0080187600000000, 0.0017432900000000 ] - [ 0.0001091200000000, 0.0000709200000000, 0.0000000000000000 ] - [ 0.0001154700000000, 0.0000684500000000, 0.0000000000000000 ] - [ -0.0000914900000000, -0.0000306700000000, -0.0000039600000000 ] - [ -0.0000914900000000, -0.0000306700000000, 0.0000039600000000 ] - [ 0.0001346900000000, -0.0000812200000000, 0.0000000000000000 ] - [ -0.0002592500000000, 0.0001227100000000, 0.0000000000000000 ] - [ 0.0000966400000000, -0.0000652400000000, -0.0000010500000000 ] - [ 0.0000966400000000, -0.0000652400000000, 0.0000010500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0044221800000000, -0.0029052700000000, 0.0036604600000000 ] - [ 0.0018917100000000, 0.0016157400000000, -0.0038607300000000 ] - [ -0.0006442900000000, 0.0003214200000000, 0.0010671900000000 ] - [ 0.0005413200000000, -0.0002413900000000, -0.0009862800000000 ] - [ 0.0004161400000000, -0.0003102100000000, 0.0010443500000000 ] - [ -0.0007869000000000, 0.0002394200000000, -0.0009825500000000 ] - [ 0.0046176900000000, 0.0028922000000000, 0.0037411300000000 ] - [ -0.0016408800000000, -0.0016092400000000, -0.0038566100000000 ] - [ -0.0002871300000000, -0.0002592900000000, 0.0014390600000000 ] - [ 0.0014594000000000, 0.0001800900000000, -0.0014155100000000 ] - [ 0.0012623200000000, -0.0010086600000000, 0.0102886400000000 ] - [ 0.0007619400000000, -0.0020619200000000, -0.0047252400000000 ] - [ -0.0027799600000000, 0.0011792200000000, 0.0104783500000000 ] - [ -0.0020679900000000, 0.0020521300000000, -0.0047185700000000 ] - [ 0.0016123800000000, 0.0002466400000000, 0.0014107200000000 ] - [ -0.0001486600000000, -0.0001766000000000, -0.0014126700000000 ] - [ 0.0013072000000000, 0.0009187500000000, -0.0092088000000000 ] - [ -0.0011618900000000, -0.0009419000000000, -0.0094414600000000 ] - [ -0.0000849200000000, 0.0000034800000000, 0.0070383400000000 ] - [ -0.0000717500000000, 0.0000074400000000, -0.0024839100000000 ] - [ 0.0000020600000000, 0.0000330000000000, 0.0030313000000000 ] - [ 0.0000074200000000, 0.0000321600000000, -0.0015973100000000 ] - [ 0.0026864000000000, 0.0000290800000000, -0.0006197800000000 ] - [ -0.0026844000000000, -0.0000941100000000, -0.0006260400000000 ] - [ 0.0000360600000000, 0.0000266200000000, 0.0116461100000000 ] - [ 0.0000635100000000, 0.0000074900000000, -0.0037031000000000 ] - [ -0.0035475600000000, -0.0004498300000000, -0.0006779500000000 ] - [ 0.0033895800000000, 0.0004310800000000, -0.0006890700000000 ] - [ 0.0001900600000000, -0.0000380900000000, 0.0001420900000000 ] - [ 0.0000467900000000, 0.0000378400000000, -0.0001413100000000 ] - [ 0.0004450800000000, 0.0002128800000000, 0.0007803200000000 ] - [ -0.0005957200000000, -0.0002072500000000, -0.0007765300000000 ] - [ -0.0006843400000000, -0.0002127400000000, 0.0007789800000000 ] - [ 0.0003594800000000, 0.0002076800000000, -0.0007745900000000 ] - [ 0.0000515400000000, 0.0000381500000000, 0.0001433400000000 ] - [ 0.0001930100000000, -0.0000385900000000, -0.0001433400000000 ] - [ 0.0009175500000000, -0.0002392500000000, 0.0005751700000000 ] - [ 0.0002905500000000, 0.0002280400000000, -0.0005718200000000 ] - [ -0.0006207700000000, 0.0000415700000000, 0.0001105900000000 ] - [ -0.0006945600000000, -0.0000412000000000, -0.0001099100000000 ] - [ -0.0006956600000000, -0.0000416700000000, 0.0001113100000000 ] - [ -0.0006230400000000, 0.0000421800000000, -0.0001115900000000 ] - [ 0.0004025500000000, 0.0002390100000000, 0.0005746600000000 ] - [ 0.0010308400000000, -0.0002279000000000, -0.0005705800000000 ] - [ 0.0001269900000000, -0.0000115000000000, 0.0000004300000000 ] - [ 0.0000075500000000, -0.0000030700000000, -0.0000002900000000 ] - [ -0.0000642500000000, 0.0000073600000000, 0.0002815800000000 ] - [ -0.0000651300000000, 0.0000076700000000, -0.0002923600000000 ] - [ 0.0000026900000000, 0.0000319900000000, 0.0003948800000000 ] - [ -0.0000014600000000, 0.0000320000000000, -0.0003915000000000 ] - [ -0.0003959500000000, 0.0000035600000000, 0.0000023200000000 ] - [ 0.0004007900000000, -0.0000668900000000, -0.0000023800000000 ] - [ 0.0000673600000000, 0.0000074600000000, 0.0000792100000000 ] - [ 0.0000669100000000, 0.0000075100000000, -0.0000790600000000 ] - [ 0.0001046000000000, -0.0000313900000000, 0.0000059200000000 ] - [ -0.0002337300000000, 0.0000166300000000, 0.0000051700000000 ] - [ 0.0000130600000000, 0.0008975100000000, -0.0045704900000000 ] - [ -0.0000046300000000, 0.0008982900000000, 0.0021752700000000 ] - [ -0.0023856700000000, -0.0010241000000000, 0.0008691700000000 ] - [ 0.0023840300000000, -0.0007731900000000, 0.0008783700000000 ] - [ 0.0014017600000000, -0.0008603200000000, -0.0494141800000000 ] - [ 0.0010042400000000, -0.0006906100000000, 0.0070019100000000 ] - [ 0.0084189900000000, 0.0011714900000000, 0.0044883200000000 ] - [ -0.0103365900000000, 0.0002128600000000, 0.0044736500000000 ] - [ 0.0010136200000000, -0.0013276000000000, 0.0055374700000000 ] - [ 0.0009850700000000, 0.0026841700000000, 0.0055181200000000 ] - [ -0.0010284200000000, -0.0006941900000000, -0.0048032300000000 ] - [ -0.0009977600000000, -0.0006907500000000, 0.0024470400000000 ] - [ -0.0000038700000000, 0.0008976000000000, -0.0005183000000000 ] - [ 0.0000018100000000, 0.0008982200000000, 0.0005224100000000 ] - [ 0.0004828600000000, -0.0009005200000000, -0.0000038400000000 ] - [ -0.0004842700000000, -0.0008955200000000, 0.0000024000000000 ] - [ 0.0010014800000000, -0.0006907200000000, -0.0000866700000000 ] - [ 0.0010013800000000, -0.0006904800000000, 0.0000869700000000 ] - [ -0.0012691000000000, 0.0006989200000000, -0.0000061800000000 ] - [ -0.0007388500000000, 0.0006825000000000, -0.0000047200000000 ] - [ 0.0009660500000000, 0.0006916200000000, -0.0000002000000000 ] - [ 0.0010359800000000, 0.0006895800000000, 0.0000002200000000 ] - [ -0.0010033700000000, -0.0006911000000000, -0.0002827000000000 ] - [ -0.0010045200000000, -0.0006905500000000, 0.0002927100000000 ] - [ 0.0001639200000000, 0.0000860700000000, -0.0211829900000000 ] - [ 0.0000970600000000, 0.0000739800000000, 0.0073928200000000 ] - [ 0.0025764900000000, 0.0000614600000000, -0.0000340600000000 ] - [ -0.0027606800000000, -0.0002070100000000, -0.0000079200000000 ] - [ -0.0001367100000000, 0.0000792400000000, -0.0022689800000000 ] - [ -0.0000958300000000, 0.0000724600000000, 0.0023446600000000 ] - [ -0.0182853500000000, 0.0012467800000000, 0.0177210200000000 ] - [ 0.0182508800000000, -0.0013758200000000, 0.0175542100000000 ] - [ 0.0000972800000000, 0.0000724300000000, -0.0002228600000000 ] - [ 0.0001013900000000, 0.0000724000000000, 0.0002225100000000 ] - [ -0.0019162400000000, -0.0002380300000000, -0.0000576100000000 ] - [ 0.0017114300000000, 0.0000918300000000, -0.0000552100000000 ] - [ -0.0001024700000000, 0.0000732300000000, -0.0011364600000000 ] - [ -0.0001043700000000, 0.0000739200000000, 0.0012685200000000 ] - [ 0.0003437100000000, -0.0000894600000000, -0.0000021600000000 ] - [ -0.0001501400000000, -0.0000561300000000, 0.0000001900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0200785400000000, -0.0053384000000000, 0.0059344700000000 ] - [ 0.0041848900000000, -0.0002637500000000, 0.0013874400000000 ] - [ -0.0029399500000000, 0.0000593800000000, -0.0012560200000000 ] - [ -0.0015860600000000, 0.0003761600000000, 0.0007862800000000 ] - [ -0.0029399500000000, 0.0000593800000000, 0.0012560200000000 ] - [ -0.0015860600000000, 0.0003761600000000, -0.0007862800000000 ] - [ 0.0200785400000000, -0.0053384000000000, -0.0059344700000000 ] - [ 0.0041848900000000, -0.0002637500000000, -0.0013874400000000 ] - [ -0.0022760400000000, -0.0003371600000000, -0.0018736000000000 ] - [ -0.0006093900000000, -0.0004737600000000, 0.0009800500000000 ] - [ 0.0177341800000000, -0.0028820400000000, -0.0026655000000000 ] - [ 0.0032217400000000, -0.0001750900000000, -0.0019804500000000 ] - [ 0.0177341800000000, -0.0028820400000000, 0.0026655000000000 ] - [ 0.0032217400000000, -0.0001750900000000, 0.0019804500000000 ] - [ -0.0022760400000000, -0.0003371600000000, 0.0018736000000000 ] - [ -0.0006093900000000, -0.0004737600000000, -0.0009800500000000 ] - [ 0.0057841300000000, -0.0011304100000000, -0.0026509400000000 ] - [ 0.0057841300000000, -0.0011304100000000, 0.0026509400000000 ] - [ -0.0058710400000000, 0.0007881500000000, 0.0000000000000000 ] - [ 0.0003844300000000, 0.0001903200000000, 0.0000000000000000 ] - [ 0.0708032700000000, 0.0131867100000000, 0.0000000000000000 ] - [ 0.0042149800000000, -0.0003827100000000, 0.0000000000000000 ] - [ 0.0080937800000000, -0.0008108900000000, 0.0023658300000000 ] - [ 0.0080937800000000, -0.0008108900000000, -0.0023658300000000 ] - [ 0.0927992400000000, 0.0142265900000000, 0.0000000000000000 ] - [ 0.0029529100000000, -0.0003832300000000, 0.0000000000000000 ] - [ -0.0026354400000000, 0.0003509900000000, -0.0031115000000000 ] - [ -0.0026354400000000, 0.0003509900000000, 0.0031115000000000 ] - [ -0.0022045400000000, 0.0000086900000000, 0.0000177800000000 ] - [ -0.0018698200000000, 0.0000025200000000, -0.0000111500000000 ] - [ -0.0041760600000000, 0.0057180700000000, 0.0068623800000000 ] - [ 0.0001112900000000, -0.0000275700000000, -0.0019646100000000 ] - [ -0.0041760600000000, 0.0057180700000000, -0.0068623800000000 ] - [ 0.0001112900000000, -0.0000275700000000, 0.0019646100000000 ] - [ -0.0022045400000000, 0.0000086900000000, -0.0000177800000000 ] - [ -0.0018698200000000, 0.0000025200000000, 0.0000111500000000 ] - [ -0.0045174100000000, -0.0037524400000000, 0.0056729300000000 ] - [ 0.0010112700000000, 0.0001918800000000, -0.0015057600000000 ] - [ -0.0027981100000000, -0.0000072300000000, -0.0000444500000000 ] - [ -0.0025467300000000, -0.0000129100000000, 0.0000621700000000 ] - [ -0.0027981100000000, -0.0000072300000000, 0.0000444500000000 ] - [ -0.0025467300000000, -0.0000129100000000, -0.0000621700000000 ] - [ -0.0045174100000000, -0.0037524400000000, -0.0056729300000000 ] - [ 0.0010112700000000, 0.0001918800000000, 0.0015057600000000 ] - [ -0.0033302600000000, -0.0000381100000000, 0.0001994200000000 ] - [ -0.0033302600000000, -0.0000381100000000, -0.0001994200000000 ] - [ -0.0042104300000000, -0.0001223400000000, 0.0000000000000000 ] - [ -0.0019492300000000, -0.0001969100000000, 0.0000000000000000 ] - [ -0.0039825900000000, -0.0000055200000000, 0.0000000000000000 ] - [ -0.0030439800000000, 0.0000469000000000, 0.0000000000000000 ] - [ -0.0035314500000000, -0.0000066200000000, -0.0003468900000000 ] - [ -0.0035314500000000, -0.0000066200000000, 0.0003468900000000 ] - [ -0.0039214700000000, 0.0000600500000000, 0.0000000000000000 ] - [ -0.0027255400000000, 0.0000502900000000, 0.0000000000000000 ] - [ -0.0039711200000000, -0.0001045000000000, 0.0018302200000000 ] - [ -0.0039711200000000, -0.0001045000000000, -0.0018302200000000 ] - [ -0.0000009800000000, 0.0025905400000000, 0.0000000000000000 ] - [ -0.0031817100000000, 0.0006760900000000, 0.0000000000000000 ] - [ -0.0010547600000000, -0.0014036300000000, -0.0159724500000000 ] - [ -0.0010547600000000, -0.0014036300000000, 0.0159724500000000 ] - [ -0.0001159600000000, 0.0041295300000000, 0.0000000000000000 ] - [ -0.0016770100000000, -0.0007876600000000, 0.0000000000000000 ] - [ 0.0000977100000000, 0.0005899300000000, 0.0026700900000000 ] - [ 0.0000977100000000, 0.0005899300000000, -0.0026700900000000 ] - [ -0.0003818300000000, 0.0011913100000000, 0.0183290400000000 ] - [ -0.0003818300000000, 0.0011913100000000, -0.0183290400000000 ] - [ 0.0139521400000000, -0.0018394600000000, 0.0000000000000000 ] - [ -0.0009903000000000, -0.0005652500000000, 0.0000000000000000 ] - [ 0.0035065700000000, 0.0008954700000000, 0.0000000000000000 ] - [ 0.0023143800000000, 0.0008774300000000, 0.0000000000000000 ] - [ 0.0028227200000000, -0.0008747200000000, 0.0004699400000000 ] - [ 0.0028227200000000, -0.0008747200000000, -0.0004699400000000 ] - [ 0.0048100500000000, -0.0007020700000000, 0.0000000000000000 ] - [ 0.0036472400000000, -0.0007073900000000, 0.0000000000000000 ] - [ 0.0022036000000000, 0.0006784300000000, -0.0018117500000000 ] - [ 0.0022036000000000, 0.0006784300000000, 0.0018117500000000 ] - [ 0.0043287500000000, 0.0006901500000000, -0.0002472200000000 ] - [ 0.0043287500000000, 0.0006901500000000, 0.0002472200000000 ] - [ 0.0038132000000000, -0.0004493300000000, 0.0000000000000000 ] - [ 0.0006896900000000, -0.0008514300000000, 0.0000000000000000 ] - [ -0.2659608100000000, -0.0010517900000000, 0.0000000000000000 ] - [ -0.0073812500000000, 0.0017158000000000, 0.0000000000000000 ] - [ 0.0044694100000000, 0.0001206600000000, 0.0024435100000000 ] - [ 0.0044694100000000, 0.0001206600000000, -0.0024435100000000 ] - [ 0.0070789800000000, -0.0002919700000000, 0.0000000000000000 ] - [ 0.0020308600000000, 0.0000443300000000, 0.0000000000000000 ] - [ -0.0097875700000000, -0.0054255900000000, 0.0007645000000000 ] - [ -0.0097875700000000, -0.0054255900000000, -0.0007645000000000 ] - [ 0.0053386900000000, 0.0004764200000000, 0.0000000000000000 ] - [ 0.0041228500000000, 0.0003345100000000, 0.0000000000000000 ] - [ -0.0011380100000000, -0.0007013000000000, -0.0077439500000000 ] - [ -0.0011380100000000, -0.0007013000000000, 0.0077439500000000 ] - [ 0.0284120600000000, -0.0041184200000000, 0.0000000000000000 ] - [ -0.0009151100000000, 0.0005567900000000, 0.0000000000000000 ] - [ 0.0047404700000000, -0.0004072900000000, -0.0000655600000000 ] - [ 0.0047404700000000, -0.0004072900000000, 0.0000655600000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0197101700000000, 0.0051492900000000, -0.0057423500000000 ] - [ -0.0039486200000000, 0.0002531300000000, -0.0013699400000000 ] - [ 0.0026986200000000, -0.0000614000000000, 0.0012553800000000 ] - [ 0.0013459700000000, -0.0003755900000000, -0.0007852700000000 ] - [ 0.0026986200000000, -0.0000614000000000, -0.0012553800000000 ] - [ 0.0013459700000000, -0.0003755900000000, 0.0007852700000000 ] - [ -0.0197101700000000, 0.0051492900000000, 0.0057423500000000 ] - [ -0.0039486200000000, 0.0002531300000000, 0.0013699400000000 ] - [ 0.0035881500000000, 0.0003378700000000, 0.0018694000000000 ] - [ 0.0019252900000000, 0.0004723300000000, -0.0009784500000000 ] - [ -0.0191571900000000, 0.0031365100000000, 0.0029257000000000 ] - [ -0.0045348900000000, 0.0001848800000000, 0.0019980900000000 ] - [ -0.0191571900000000, 0.0031365100000000, -0.0029257000000000 ] - [ -0.0045348900000000, 0.0001848800000000, -0.0019980900000000 ] - [ 0.0035881500000000, 0.0003378700000000, -0.0018694000000000 ] - [ 0.0019252900000000, 0.0004723300000000, 0.0009784500000000 ] - [ -0.0055902800000000, 0.0010921700000000, 0.0026497200000000 ] - [ -0.0055902800000000, 0.0010921700000000, -0.0026497200000000 ] - [ 0.0057156800000000, -0.0007616500000000, 0.0000000000000000 ] - [ -0.0005139800000000, -0.0001733800000000, 0.0000000000000000 ] - [ -0.0763755100000000, -0.0143480600000000, 0.0000000000000000 ] - [ -0.0042321900000000, 0.0004455300000000, 0.0000000000000000 ] - [ -0.0081538500000000, 0.0007642000000000, -0.0023733100000000 ] - [ -0.0081538500000000, 0.0007642000000000, 0.0023733100000000 ] - [ -0.0864549000000000, -0.0129849100000000, 0.0000000000000000 ] - [ -0.0028009600000000, 0.0003996000000000, 0.0000000000000000 ] - [ 0.0024922500000000, -0.0003671400000000, 0.0031008100000000 ] - [ 0.0024922500000000, -0.0003671400000000, -0.0031008100000000 ] - [ 0.0024438700000000, -0.0000079900000000, -0.0000182500000000 ] - [ 0.0021090400000000, -0.0000019300000000, 0.0000101700000000 ] - [ 0.0039699300000000, -0.0057388600000000, -0.0068871200000000 ] - [ -0.0003551300000000, 0.0000232400000000, 0.0019687800000000 ] - [ 0.0039699300000000, -0.0057388600000000, 0.0068871200000000 ] - [ -0.0003551300000000, 0.0000232400000000, -0.0019687800000000 ] - [ 0.0024438700000000, -0.0000079900000000, 0.0000182500000000 ] - [ 0.0021090400000000, -0.0000019300000000, -0.0000101700000000 ] - [ 0.0058325300000000, 0.0037430700000000, -0.0056625200000000 ] - [ 0.0002978100000000, -0.0001887100000000, 0.0015048600000000 ] - [ 0.0014818300000000, 0.0000062500000000, 0.0000440000000000 ] - [ 0.0012303100000000, 0.0000127900000000, -0.0000630100000000 ] - [ 0.0014818300000000, 0.0000062500000000, -0.0000440000000000 ] - [ 0.0012303100000000, 0.0000127900000000, 0.0000630100000000 ] - [ 0.0058325300000000, 0.0037430700000000, 0.0056625200000000 ] - [ 0.0002978100000000, -0.0001887100000000, -0.0015048600000000 ] - [ 0.0034665700000000, 0.0000223000000000, -0.0002001700000000 ] - [ 0.0034665700000000, 0.0000223000000000, 0.0002001700000000 ] - [ 0.0040780300000000, 0.0001407100000000, 0.0000000000000000 ] - [ 0.0018076600000000, 0.0002141400000000, 0.0000000000000000 ] - [ 0.0039801700000000, 0.0000682400000000, 0.0000000000000000 ] - [ 0.0030427100000000, 0.0000161400000000, 0.0000000000000000 ] - [ 0.0035317800000000, -0.0000564500000000, 0.0003460700000000 ] - [ 0.0035317800000000, -0.0000564500000000, -0.0003460700000000 ] - [ 0.0040618800000000, -0.0000441100000000, 0.0000000000000000 ] - [ 0.0028607500000000, -0.0000342600000000, 0.0000000000000000 ] - [ 0.0038314000000000, 0.0000841200000000, -0.0018349100000000 ] - [ 0.0038314000000000, 0.0000841200000000, 0.0018349100000000 ] - [ 0.0000314400000000, -0.0007577200000000, 0.0000000000000000 ] - [ 0.0031915000000000, 0.0011192200000000, 0.0000000000000000 ] - [ 0.0010707200000000, -0.0003900800000000, 0.0160926700000000 ] - [ 0.0010707200000000, -0.0003900800000000, -0.0160926700000000 ] - [ 0.0020476100000000, -0.0055160500000000, 0.0000000000000000 ] - [ 0.0036745900000000, -0.0005915100000000, 0.0000000000000000 ] - [ -0.0021112100000000, 0.0007876400000000, -0.0026636800000000 ] - [ -0.0021112100000000, 0.0007876400000000, 0.0026636800000000 ] - [ 0.0023499900000000, 0.0001936300000000, -0.0182068900000000 ] - [ 0.0023499900000000, 0.0001936300000000, 0.0182068900000000 ] - [ -0.0158554500000000, 0.0004629700000000, 0.0000000000000000 ] - [ -0.0010246100000000, -0.0008146800000000, 0.0000000000000000 ] - [ -0.0035085800000000, 0.0008993600000000, 0.0000000000000000 ] - [ -0.0023155000000000, 0.0009181300000000, 0.0000000000000000 ] - [ -0.0028239400000000, -0.0009204900000000, -0.0004691700000000 ] - [ -0.0028239400000000, -0.0009204900000000, 0.0004691700000000 ] - [ -0.0028035000000000, -0.0006787100000000, 0.0000000000000000 ] - [ -0.0016387000000000, -0.0006731000000000, 0.0000000000000000 ] - [ -0.0042148000000000, 0.0006988400000000, 0.0018169800000000 ] - [ -0.0042148000000000, 0.0006988400000000, -0.0018169800000000 ] - [ -0.0023212200000000, 0.0006897900000000, 0.0002484600000000 ] - [ -0.0023212200000000, 0.0006897900000000, -0.0002484600000000 ] - [ -0.0058301900000000, -0.0009290400000000, 0.0000000000000000 ] - [ -0.0026967300000000, -0.0005278000000000, 0.0000000000000000 ] - [ 0.2656722600000000, 0.0011137700000000, 0.0000000000000000 ] - [ 0.0075836000000000, -0.0015698300000000, 0.0000000000000000 ] - [ -0.0046711600000000, -0.0002662400000000, -0.0024409500000000 ] - [ -0.0046711600000000, -0.0002662400000000, 0.0024409500000000 ] - [ -0.0072731200000000, 0.0004384800000000, 0.0000000000000000 ] - [ -0.0022409400000000, 0.0001013700000000, 0.0000000000000000 ] - [ 0.0099959700000000, 0.0052779800000000, -0.0008132800000000 ] - [ 0.0099959700000000, 0.0052779800000000, 0.0008132800000000 ] - [ -0.0051375000000000, -0.0003314800000000, 0.0000000000000000 ] - [ -0.0039193000000000, -0.0001895200000000, 0.0000000000000000 ] - [ 0.0009411400000000, 0.0005765200000000, 0.0077720700000000 ] - [ 0.0009411400000000, 0.0005765200000000, -0.0077720700000000 ] - [ -0.0287897300000000, 0.0042172300000000, 0.0000000000000000 ] - [ 0.0007182300000000, -0.0004168000000000, 0.0000000000000000 ] - [ -0.0045380500000000, 0.0002621900000000, 0.0000664300000000 ] - [ -0.0045380500000000, 0.0002621900000000, -0.0000664300000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0081949500000000, 0.0333064300000000, -0.0271356200000000 ] - [ -0.0001154200000000, 0.0013554200000000, -0.0052000200000000 ] - [ -0.0003472200000000, 0.0000650600000000, -0.0001962500000000 ] - [ -0.0001751900000000, 0.0000228200000000, 0.0000927700000000 ] - [ -0.0003472200000000, 0.0000650600000000, 0.0001962500000000 ] - [ -0.0001751900000000, 0.0000228200000000, -0.0000927700000000 ] - [ -0.0081949500000000, 0.0333064300000000, 0.0271356200000000 ] - [ -0.0001154200000000, 0.0013554200000000, 0.0052000200000000 ] - [ 0.0004064500000000, -0.0001666300000000, -0.0002970400000000 ] - [ 0.0006403400000000, -0.0000190500000000, 0.0001089600000000 ] - [ -0.0071386400000000, 0.0368849800000000, 0.0312536000000000 ] - [ -0.0005885100000000, 0.0013569600000000, 0.0051047500000000 ] - [ -0.0071386400000000, 0.0368849800000000, -0.0312536000000000 ] - [ -0.0005885100000000, 0.0013569600000000, -0.0051047500000000 ] - [ 0.0004064500000000, -0.0001666300000000, 0.0002970400000000 ] - [ 0.0006403400000000, -0.0000190500000000, -0.0001089600000000 ] - [ -0.0009042400000000, -0.0050988500000000, -0.0004748900000000 ] - [ -0.0009042400000000, -0.0050988500000000, 0.0004748900000000 ] - [ -0.0001770700000000, 0.0003661400000000, 0.0000000000000000 ] - [ 0.0000941600000000, 0.0000630300000000, 0.0000000000000000 ] - [ 0.0103893600000000, 0.0134445300000000, 0.0000000000000000 ] - [ 0.0000760900000000, 0.0007200100000000, 0.0000000000000000 ] - [ -0.0009307600000000, -0.0043589300000000, 0.0002889800000000 ] - [ -0.0009307600000000, -0.0043589300000000, -0.0002889800000000 ] - [ 0.0112656600000000, 0.0166424000000000, 0.0000000000000000 ] - [ -0.0000593800000000, 0.0008004000000000, 0.0000000000000000 ] - [ 0.0000590000000000, -0.0000436500000000, -0.0004450000000000 ] - [ 0.0000590000000000, -0.0000436500000000, 0.0004450000000000 ] - [ -0.0000572300000000, -0.0000001000000000, 0.0000125300000000 ] - [ -0.0000181100000000, 0.0000028300000000, -0.0000105900000000 ] - [ 0.0006441000000000, 0.0017897700000000, 0.0016038800000000 ] - [ 0.0000613700000000, -0.0003459700000000, -0.0003398900000000 ] - [ 0.0006441000000000, 0.0017897700000000, -0.0016038800000000 ] - [ 0.0000613700000000, -0.0003459700000000, 0.0003398900000000 ] - [ -0.0000572300000000, -0.0000001000000000, -0.0000125300000000 ] - [ -0.0000181100000000, 0.0000028300000000, 0.0000105900000000 ] - [ 0.0001535400000000, -0.0010163000000000, 0.0009170100000000 ] - [ 0.0009924000000000, 0.0002420100000000, -0.0001485600000000 ] - [ -0.0008196600000000, -0.0000011300000000, 0.0000053500000000 ] - [ -0.0007920100000000, -0.0000047500000000, -0.0000007300000000 ] - [ -0.0008196600000000, -0.0000011300000000, -0.0000053500000000 ] - [ -0.0007920100000000, -0.0000047500000000, 0.0000007300000000 ] - [ 0.0001535400000000, -0.0010163000000000, -0.0009170100000000 ] - [ 0.0009924000000000, 0.0002420100000000, 0.0001485600000000 ] - [ -0.0001616500000000, -0.0000086300000000, 0.0000123700000000 ] - [ -0.0001616500000000, -0.0000086300000000, -0.0000123700000000 ] - [ -0.0002039800000000, 0.0001005800000000, 0.0000000000000000 ] - [ -0.0002143400000000, -0.0000029700000000, 0.0000000000000000 ] - [ -0.0003213000000000, 0.0000247300000000, 0.0000000000000000 ] - [ -0.0001782400000000, 0.0000340100000000, 0.0000000000000000 ] - [ -0.0002529800000000, -0.0000283000000000, -0.0000523800000000 ] - [ -0.0002529800000000, -0.0000283000000000, 0.0000523800000000 ] - [ -0.0002129100000000, 0.0000134900000000, 0.0000000000000000 ] - [ -0.0001095700000000, 0.0000115300000000, 0.0000000000000000 ] - [ -0.0004458100000000, -0.0001154300000000, 0.0002124700000000 ] - [ -0.0004458100000000, -0.0001154300000000, -0.0002124700000000 ] - [ -0.0022147600000000, 0.0290912400000000, 0.0000000000000000 ] - [ -0.0003928400000000, 0.0018425500000000, 0.0000000000000000 ] - [ -0.0010653400000000, -0.0082609700000000, -0.0001744800000000 ] - [ -0.0010653400000000, -0.0082609700000000, 0.0001744800000000 ] - [ 0.0032842300000000, 0.0348792600000000, 0.0000000000000000 ] - [ 0.0009064500000000, 0.0003015400000000, 0.0000000000000000 ] - [ -0.0014002500000000, 0.0007356000000000, 0.0001369600000000 ] - [ -0.0014002500000000, 0.0007356000000000, -0.0001369600000000 ] - [ 0.0010447000000000, -0.0074035100000000, 0.0012868400000000 ] - [ 0.0010447000000000, -0.0074035100000000, -0.0012868400000000 ] - [ -0.0001298900000000, -0.0009919000000000, 0.0000000000000000 ] - [ -0.0012884800000000, -0.0006204000000000, 0.0000000000000000 ] - [ 0.0003355700000000, 0.0008970300000000, 0.0000000000000000 ] - [ 0.0001362400000000, 0.0008974100000000, 0.0000000000000000 ] - [ 0.0002135800000000, -0.0008959800000000, 0.0000758300000000 ] - [ 0.0002135800000000, -0.0008959800000000, -0.0000758300000000 ] - [ 0.0012892900000000, -0.0006899100000000, 0.0000000000000000 ] - [ 0.0011818600000000, -0.0006862300000000, 0.0000000000000000 ] - [ -0.0008706100000000, 0.0006452300000000, -0.0001645000000000 ] - [ -0.0008706100000000, 0.0006452300000000, 0.0001645000000000 ] - [ 0.0012616300000000, 0.0006829900000000, -0.0000162700000000 ] - [ 0.0012616300000000, 0.0006829900000000, 0.0000162700000000 ] - [ -0.0007560400000000, -0.0005350000000000, 0.0000000000000000 ] - [ -0.0009771800000000, -0.0007381300000000, 0.0000000000000000 ] - [ -0.0009063800000000, -0.2506621100000000, 0.0000000000000000 ] - [ 0.0017426000000000, -0.0062716500000000, 0.0000000000000000 ] - [ 0.0000918200000000, -0.0000833700000000, 0.0004030500000000 ] - [ 0.0000918200000000, -0.0000833700000000, -0.0004030500000000 ] - [ 0.0002720800000000, 0.0000931700000000, 0.0000000000000000 ] - [ -0.0000724500000000, 0.0000639600000000, 0.0000000000000000 ] - [ 0.0054517000000000, 0.0315566200000000, 0.0001919600000000 ] - [ 0.0054517000000000, 0.0315566200000000, -0.0001919600000000 ] - [ 0.0005070800000000, 0.0001019000000000, 0.0000000000000000 ] - [ 0.0003641300000000, 0.0000867900000000, 0.0000000000000000 ] - [ -0.0007406600000000, 0.0001266700000000, -0.0005750900000000 ] - [ -0.0007406600000000, 0.0001266700000000, 0.0005750900000000 ] - [ 0.0040794700000000, -0.0012008700000000, 0.0000000000000000 ] - [ -0.0005870500000000, 0.0002704900000000, 0.0000000000000000 ] - [ 0.0004374000000000, -0.0000953100000000, 0.0000114600000000 ] - [ 0.0004374000000000, -0.0000953100000000, -0.0000114600000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0080013600000000, -0.0315855200000000, 0.0251628600000000 ] - [ 0.0003582500000000, -0.0013677500000000, 0.0051999100000000 ] - [ 0.0001049500000000, -0.0000696800000000, 0.0001925500000000 ] - [ -0.0000643600000000, -0.0000237100000000, -0.0000924600000000 ] - [ 0.0001049500000000, -0.0000696800000000, -0.0001925500000000 ] - [ -0.0000643600000000, -0.0000237100000000, 0.0000924600000000 ] - [ 0.0080013600000000, -0.0315855200000000, -0.0251628600000000 ] - [ 0.0003582500000000, -0.0013677500000000, -0.0051999100000000 ] - [ 0.0009087400000000, 0.0001711800000000, 0.0002938900000000 ] - [ 0.0006759800000000, 0.0000188000000000, -0.0001086600000000 ] - [ 0.0062334600000000, -0.0387166100000000, -0.0334294400000000 ] - [ -0.0007284900000000, -0.0013472300000000, -0.0051041600000000 ] - [ 0.0062334600000000, -0.0387166100000000, 0.0334294400000000 ] - [ -0.0007284900000000, -0.0013472300000000, 0.0051041600000000 ] - [ 0.0009087400000000, 0.0001711800000000, -0.0002938900000000 ] - [ 0.0006759800000000, 0.0000188000000000, 0.0001086600000000 ] - [ 0.0010808500000000, 0.0050629400000000, 0.0004623500000000 ] - [ 0.0010808500000000, 0.0050629400000000, -0.0004623500000000 ] - [ -0.0000110100000000, -0.0003577400000000, 0.0000000000000000 ] - [ -0.0002276500000000, -0.0000487500000000, 0.0000000000000000 ] - [ -0.0102218200000000, -0.0132257800000000, 0.0000000000000000 ] - [ -0.0000807000000000, -0.0006588200000000, 0.0000000000000000 ] - [ 0.0008934900000000, 0.0043129600000000, -0.0002993800000000 ] - [ 0.0008934900000000, 0.0043129600000000, 0.0002993800000000 ] - [ -0.0113877600000000, -0.0167804700000000, 0.0000000000000000 ] - [ 0.0002008700000000, -0.0007843200000000, 0.0000000000000000 ] - [ -0.0001947600000000, 0.0000268400000000, 0.0004462900000000 ] - [ -0.0001947600000000, 0.0000268400000000, -0.0004462900000000 ] - [ 0.0002959400000000, -0.0000002600000000, -0.0000127200000000 ] - [ 0.0002568300000000, -0.0000040200000000, 0.0000105600000000 ] - [ -0.0008686000000000, -0.0017726500000000, -0.0016082900000000 ] - [ -0.0003005100000000, 0.0003433600000000, 0.0003403500000000 ] - [ -0.0008686000000000, -0.0017726500000000, 0.0016082900000000 ] - [ -0.0003005100000000, 0.0003433600000000, -0.0003403500000000 ] - [ 0.0002959400000000, -0.0000002600000000, 0.0000127200000000 ] - [ 0.0002568300000000, -0.0000040200000000, -0.0000105600000000 ] - [ 0.0011559000000000, 0.0010032600000000, -0.0009091800000000 ] - [ 0.0003218800000000, -0.0002385300000000, 0.0001445200000000 ] - [ -0.0004977100000000, 0.0000000600000000, -0.0000057100000000 ] - [ -0.0005249900000000, 0.0000043300000000, 0.0000005400000000 ] - [ -0.0004977100000000, 0.0000000600000000, 0.0000057100000000 ] - [ -0.0005249900000000, 0.0000043300000000, -0.0000005400000000 ] - [ 0.0011559000000000, 0.0010032600000000, 0.0009091800000000 ] - [ 0.0003218800000000, -0.0002385300000000, -0.0001445200000000 ] - [ 0.0002943100000000, -0.0000067900000000, -0.0000123400000000 ] - [ 0.0002943100000000, -0.0000067900000000, 0.0000123400000000 ] - [ 0.0000712000000000, -0.0000846700000000, 0.0000000000000000 ] - [ 0.0000784700000000, 0.0000180300000000, 0.0000000000000000 ] - [ 0.0003194800000000, 0.0000373300000000, 0.0000000000000000 ] - [ 0.0001770200000000, 0.0000281100000000, 0.0000000000000000 ] - [ 0.0002517900000000, -0.0000353900000000, 0.0000517400000000 ] - [ 0.0002517900000000, -0.0000353900000000, -0.0000517400000000 ] - [ 0.0003464600000000, 0.0000008900000000, 0.0000000000000000 ] - [ 0.0002423100000000, 0.0000028100000000, 0.0000000000000000 ] - [ 0.0003081000000000, 0.0000973800000000, -0.0002125800000000 ] - [ 0.0003081000000000, 0.0000973800000000, 0.0002125800000000 ] - [ 0.0018917800000000, -0.0272870100000000, 0.0000000000000000 ] - [ 0.0003920400000000, -0.0000467700000000, 0.0000000000000000 ] - [ 0.0010719100000000, 0.0064614100000000, 0.0001431900000000 ] - [ 0.0010719100000000, 0.0064614100000000, -0.0001431900000000 ] - [ -0.0008652200000000, -0.0362334000000000, 0.0000000000000000 ] - [ 0.0011022800000000, -0.0016821700000000, 0.0000000000000000 ] - [ -0.0006072400000000, 0.0006422100000000, -0.0001315300000000 ] - [ -0.0006072400000000, 0.0006422100000000, 0.0001315300000000 ] - [ 0.0009498100000000, 0.0087774500000000, -0.0013347200000000 ] - [ 0.0009498100000000, 0.0087774500000000, 0.0013347200000000 ] - [ -0.0018852500000000, -0.0003824800000000, 0.0000000000000000 ] - [ -0.0007227100000000, -0.0007597000000000, 0.0000000000000000 ] - [ -0.0003342100000000, 0.0008977800000000, 0.0000000000000000 ] - [ -0.0001349900000000, 0.0008974100000000, 0.0000000000000000 ] - [ -0.0002121900000000, -0.0009002900000000, -0.0000750400000000 ] - [ -0.0002121900000000, -0.0009002900000000, 0.0000750400000000 ] - [ 0.0007224500000000, -0.0006908600000000, 0.0000000000000000 ] - [ 0.0008287800000000, -0.0006943700000000, 0.0000000000000000 ] - [ -0.0011393700000000, 0.0007322600000000, 0.0001647300000000 ] - [ -0.0011393700000000, 0.0007322600000000, -0.0001647300000000 ] - [ 0.0007497000000000, 0.0006961200000000, 0.0000168900000000 ] - [ 0.0007497000000000, 0.0006961200000000, -0.0000168900000000 ] - [ -0.0012557600000000, -0.0008447300000000, 0.0000000000000000 ] - [ -0.0010321300000000, -0.0006413800000000, 0.0000000000000000 ] - [ 0.0011806200000000, 0.2510812400000000, 0.0000000000000000 ] - [ -0.0015442300000000, 0.0064161100000000, 0.0000000000000000 ] - [ -0.0002952700000000, -0.0000614500000000, -0.0004001300000000 ] - [ -0.0002952700000000, -0.0000614500000000, 0.0004001300000000 ] - [ -0.0004583500000000, 0.0000457700000000, 0.0000000000000000 ] - [ -0.0001305800000000, 0.0000800600000000, 0.0000000000000000 ] - [ -0.0052522700000000, -0.0317042900000000, -0.0000844800000000 ] - [ -0.0052522700000000, -0.0317042900000000, 0.0000844800000000 ] - [ -0.0003001900000000, 0.0000416700000000, 0.0000000000000000 ] - [ -0.0001593700000000, 0.0000574500000000, 0.0000000000000000 ] - [ 0.0005374300000000, -0.0002611700000000, 0.0005801000000000 ] - [ 0.0005374300000000, -0.0002611700000000, -0.0005801000000000 ] - [ -0.0042572800000000, 0.0013174000000000, 0.0000000000000000 ] - [ 0.0003887000000000, -0.0001293800000000, 0.0000000000000000 ] - [ -0.0002315500000000, -0.0000498600000000, -0.0000110800000000 ] - [ -0.0002315500000000, -0.0000498600000000, 0.0000110800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0068551100000000, -0.0308853700000000, 0.0424466200000000 ] - [ 0.0004869100000000, 0.0019106300000000, -0.0105501400000000 ] - [ -0.0008189400000000, 0.0003279300000000, 0.0009276200000000 ] - [ 0.0004580300000000, -0.0003061800000000, -0.0009410000000000 ] - [ 0.0005803000000000, -0.0003280500000000, 0.0009231600000000 ] - [ -0.0007006600000000, 0.0003049900000000, -0.0009386700000000 ] - [ -0.0070492700000000, 0.0328567400000000, 0.0439967200000000 ] - [ -0.0002441400000000, -0.0019328500000000, -0.0105495500000000 ] - [ 0.0001041300000000, -0.0003228200000000, 0.0011561500000000 ] - [ 0.0012556100000000, 0.0003027000000000, -0.0011606500000000 ] - [ -0.0060236700000000, 0.0361652600000000, 0.0476699000000000 ] - [ -0.0007839600000000, -0.0018364500000000, -0.0106537700000000 ] - [ 0.0051209200000000, -0.0383563400000000, 0.0493791600000000 ] - [ -0.0005325200000000, 0.0018591200000000, -0.0106518400000000 ] - [ 0.0012148700000000, 0.0003225900000000, 0.0011503300000000 ] - [ 0.0000588700000000, -0.0003023600000000, -0.0011574400000000 ] - [ -0.0099962000000000, 0.0004446700000000, -0.0053375300000000 ] - [ 0.0101455600000000, -0.0004854500000000, -0.0053496100000000 ] - [ -0.0000581200000000, 0.0000066200000000, 0.0017325900000000 ] - [ -0.0000676900000000, 0.0000072500000000, -0.0019547800000000 ] - [ 0.0002044200000000, 0.0000763600000000, 0.0153028100000000 ] - [ 0.0000050100000000, 0.0000307900000000, -0.0047919400000000 ] - [ 0.0119945300000000, -0.0002188000000000, -0.0042641200000000 ] - [ -0.0120026800000000, 0.0001792700000000, -0.0042694800000000 ] - [ -0.0001646500000000, -0.0000393200000000, 0.0228296300000000 ] - [ 0.0000646100000000, 0.0000067100000000, -0.0062083400000000 ] - [ -0.0049510700000000, 0.0000700000000000, 0.0001635400000000 ] - [ 0.0047898800000000, -0.0000820800000000, 0.0001546300000000 ] - [ 0.0001466600000000, -0.0000506100000000, 0.0001832000000000 ] - [ 0.0000954100000000, 0.0000512400000000, -0.0001829800000000 ] - [ 0.0025808200000000, 0.0009710900000000, 0.0035329800000000 ] - [ -0.0021586000000000, -0.0006637000000000, -0.0034007100000000 ] - [ -0.0028166000000000, -0.0009585200000000, 0.0035057000000000 ] - [ 0.0019333700000000, 0.0006552000000000, -0.0033998100000000 ] - [ 0.0000904700000000, 0.0000516000000000, 0.0001849900000000 ] - [ 0.0001419700000000, -0.0000507600000000, -0.0001830200000000 ] - [ 0.0013015000000000, -0.0012130300000000, 0.0027365100000000 ] - [ -0.0011505500000000, 0.0009143200000000, -0.0024197000000000 ] - [ -0.0006664000000000, 0.0000528700000000, 0.0001716800000000 ] - [ -0.0006554900000000, -0.0000532200000000, -0.0001715600000000 ] - [ -0.0006531200000000, -0.0000544600000000, 0.0001735200000000 ] - [ -0.0006632200000000, 0.0000530400000000, -0.0001717800000000 ] - [ 0.0000046200000000, 0.0012008700000000, 0.0027139800000000 ] - [ 0.0024730000000000, -0.0009108400000000, -0.0024134700000000 ] - [ 0.0004123900000000, -0.0000108800000000, 0.0000013800000000 ] - [ -0.0002860600000000, -0.0000035600000000, 0.0000002600000000 ] - [ -0.0000654500000000, 0.0000076300000000, 0.0011726800000000 ] - [ -0.0000649600000000, 0.0000079700000000, -0.0012580900000000 ] - [ -0.0000019400000000, 0.0000314700000000, 0.0003753600000000 ] - [ -0.0000028400000000, 0.0000313000000000, -0.0003652400000000 ] - [ -0.0003166400000000, -0.0000262800000000, -0.0000031200000000 ] - [ 0.0003159900000000, -0.0000368900000000, -0.0000044300000000 ] - [ 0.0000632900000000, 0.0000072800000000, 0.0001882600000000 ] - [ 0.0000647800000000, 0.0000071300000000, -0.0001879600000000 ] - [ 0.0007045100000000, -0.0001476600000000, 0.0000732000000000 ] - [ -0.0008368300000000, 0.0001312400000000, 0.0000672300000000 ] - [ 0.0000179900000000, 0.0008895800000000, -0.0199721800000000 ] - [ -0.0000061500000000, 0.0008978800000000, 0.0069323900000000 ] - [ -0.0167153100000000, -0.0013692800000000, 0.0143158600000000 ] - [ 0.0165389700000000, -0.0004134600000000, 0.0141911300000000 ] - [ 0.0009739900000000, -0.0006929800000000, -0.0211813200000000 ] - [ 0.0010089900000000, -0.0006905100000000, 0.0073938600000000 ] - [ 0.0028284800000000, 0.0006530500000000, -0.0000248600000000 ] - [ -0.0048304200000000, 0.0007244700000000, -0.0000170800000000 ] - [ 0.0201222800000000, 0.0024169500000000, 0.0177321900000000 ] - [ -0.0178907100000000, -0.0010282700000000, 0.0175433100000000 ] - [ -0.0010112700000000, -0.0006907400000000, -0.0022684000000000 ] - [ -0.0009990400000000, -0.0006902400000000, 0.0023445700000000 ] - [ -0.0000007900000000, 0.0008974700000000, -0.0004930300000000 ] - [ 0.0000013500000000, 0.0008972700000000, 0.0004771300000000 ] - [ 0.0003946500000000, -0.0009370000000000, 0.0000082000000000 ] - [ -0.0003931400000000, -0.0008580300000000, 0.0000098500000000 ] - [ 0.0010046100000000, -0.0006905500000000, -0.0002222300000000 ] - [ 0.0010035600000000, -0.0006905900000000, 0.0002237100000000 ] - [ -0.0022047700000000, 0.0006947000000000, -0.0000594100000000 ] - [ 0.0001968100000000, 0.0006848500000000, -0.0000536600000000 ] - [ 0.0007144900000000, 0.0006907500000000, -0.0000010500000000 ] - [ 0.0012939600000000, 0.0006900200000000, 0.0000002300000000 ] - [ -0.0010008500000000, -0.0006898400000000, -0.0011370500000000 ] - [ -0.0010064700000000, -0.0006905100000000, 0.0012683700000000 ] - [ 0.0001157500000000, 0.0003088000000000, -0.2670392200000000 ] - [ 0.0000962200000000, 0.0000726800000000, 0.0166889200000000 ] - [ 0.0023469400000000, 0.0003307600000000, 0.0000558400000000 ] - [ -0.0025367400000000, -0.0004729800000000, 0.0000630800000000 ] - [ -0.0001046300000000, 0.0000724400000000, -0.0021079200000000 ] - [ -0.0000972500000000, 0.0000719900000000, 0.0020035600000000 ] - [ -0.0006903100000000, 0.0000619000000000, 0.0313895700000000 ] - [ 0.0008872900000000, -0.0002144500000000, 0.0313676900000000 ] - [ 0.0001016500000000, 0.0000727500000000, -0.0003335800000000 ] - [ 0.0001020500000000, 0.0000725700000000, 0.0003318700000000 ] - [ -0.0078669400000000, -0.0006473400000000, -0.0004899800000000 ] - [ 0.0076489700000000, 0.0005081100000000, -0.0004657400000000 ] - [ -0.0000755900000000, 0.0000635000000000, -0.0041977000000000 ] - [ -0.0001068500000000, 0.0000706200000000, 0.0057488900000000 ] - [ 0.0001684900000000, -0.0000614100000000, -0.0000000900000000 ] - [ 0.0000344700000000, -0.0000843700000000, 0.0000012100000000 ]