# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a6ac17d-fdf2-472b-92eb-250cac6a5a12/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 Ca2SiO4 / Pnma (62) / materials id 4481](https://mdr.nims.go.jp/datasets/b33a8bc5-b5ad-4eb7-9108-41321512bb77) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.173886290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.713459820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.064763650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.837439800000000, 0.446500190000000, 0.205037690000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.662560200000000, 0.553499810000000, 0.705037690000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.162560200000000, 0.946500190000000, 0.794962310000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.337439800000000, 0.053499810000000, 0.294962310000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.162560200000000, 0.553499810000000, 0.794962310000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.337439800000000, 0.446500190000000, 0.294962310000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.837439800000000, 0.053499810000000, 0.205037690000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.662560200000000, 0.946500190000000, 0.705037690000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.959504770000000, 0.750000000000000, 0.795633790000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.540495230000000, 0.250000000000000, 0.295633790000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.040495230000000, 0.250000000000000, 0.204366210000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.459504770000000, 0.750000000000000, 0.704366210000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.592693660000000, 0.750000000000000, 0.249756180000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.907306340000000, 0.250000000000000, 0.749756180000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.407306340000000, 0.250000000000000, 0.750243820000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.092693660000000, 0.750000000000000, 0.250243820000000 ] mass: 15.999400 - symbol: Si # 17 coordinates: [ 0.096095330000000, 0.750000000000000, 0.927315470000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.403904670000000, 0.250000000000000, 0.427315470000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.903904670000000, 0.250000000000000, 0.072684530000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.596095330000000, 0.750000000000000, 0.572684530000000 ] mass: 28.085500 - symbol: Ca # 21 coordinates: [ 0.280314460000000, 0.750000000000000, 0.491092130000000 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.219685540000000, 0.250000000000000, 0.991092130000000 ] mass: 40.078000 - symbol: Ca # 23 coordinates: [ 0.719685540000000, 0.250000000000000, 0.508907870000000 ] mass: 40.078000 - symbol: Ca # 24 coordinates: [ 0.780314460000000, 0.750000000000000, 0.008907870000000 ] mass: 40.078000 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.089494377698737, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148954492439340, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.197442579576245 ] # c*unit_cell: lattice: - [ 11.173886290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.713459820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.064763650000000 ] # c points: - symbol: O # 1 coordinates: [ 0.837439800000000, 0.446500190000000, 0.205037690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.662560200000000, 0.553499810000000, 0.705037690000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.162560200000000, 0.946500190000000, 0.794962310000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.337439800000000, 0.053499810000000, 0.294962310000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.162560200000000, 0.553499810000000, 0.794962310000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.337439800000000, 0.446500190000000, 0.294962310000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.837439800000000, 0.053499810000000, 0.205037690000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.662560200000000, 0.946500190000000, 0.705037690000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.959504770000000, 0.750000000000000, 0.795633790000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.540495230000000, 0.250000000000000, 0.295633790000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.040495230000000, 0.250000000000000, 0.204366210000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.459504770000000, 0.750000000000000, 0.704366210000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.592693660000000, 0.750000000000000, 0.249756180000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.907306340000000, 0.250000000000000, 0.749756180000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.407306340000000, 0.250000000000000, 0.750243820000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.092693660000000, 0.750000000000000, 0.250243820000000 ] mass: 15.999400 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.096095330000000, 0.750000000000000, 0.927315470000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.403904670000000, 0.250000000000000, 0.427315470000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.903904670000000, 0.250000000000000, 0.072684530000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.596095330000000, 0.750000000000000, 0.572684530000000 ] mass: 28.085500 reduced_to: 20 - symbol: Ca # 21 coordinates: [ 0.280314460000000, 0.750000000000000, 0.491092130000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.219685540000000, 0.250000000000000, 0.991092130000000 ] mass: 40.078000 reduced_to: 22 - symbol: Ca # 23 coordinates: [ 0.719685540000000, 0.250000000000000, 0.508907870000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.780314460000000, 0.750000000000000, 0.008907870000000 ] mass: 40.078000 reduced_to: 24 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 26 - symbol: Ca # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 28supercell: lattice: - [ 11.173886290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.426919639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.129527299999999 ] # c points: - symbol: O # 1 coordinates: [ 0.837439800000000, 0.223250095000000, 0.102518845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.837439800000000, 0.723250095000000, 0.102518845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.837439800000000, 0.223250095000000, 0.602518845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.837439800000000, 0.723250095000000, 0.602518845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.662560200000000, 0.276749905000000, 0.352518845000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.662560200000000, 0.776749905000000, 0.352518845000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.662560200000000, 0.276749905000000, 0.852518845000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.662560200000000, 0.776749905000000, 0.852518845000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.162560200000000, 0.473250095000000, 0.397481155000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.162560200000000, 0.973250095000000, 0.397481155000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.162560200000000, 0.473250095000000, 0.897481155000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.162560200000000, 0.973250095000000, 0.897481155000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.337439800000000, 0.026749905000000, 0.147481155000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.337439800000000, 0.526749905000000, 0.147481155000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.337439800000000, 0.026749905000000, 0.647481155000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.337439800000000, 0.526749905000000, 0.647481155000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.162560200000000, 0.276749905000000, 0.397481155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.162560200000000, 0.776749905000000, 0.397481155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.162560200000000, 0.276749905000000, 0.897481155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.162560200000000, 0.776749905000000, 0.897481155000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.337439800000000, 0.223250095000000, 0.147481155000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.337439800000000, 0.723250095000000, 0.147481155000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.337439800000000, 0.223250095000000, 0.647481155000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.337439800000000, 0.723250095000000, 0.647481155000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.837439800000000, 0.026749905000000, 0.102518845000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.837439800000000, 0.526749905000000, 0.102518845000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.837439800000000, 0.026749905000000, 0.602518845000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.837439800000000, 0.526749905000000, 0.602518845000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.662560200000000, 0.473250095000000, 0.352518845000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.662560200000000, 0.973250095000000, 0.352518845000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.662560200000000, 0.473250095000000, 0.852518845000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.662560200000000, 0.973250095000000, 0.852518845000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.959504770000000, 0.375000000000000, 0.397816895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.959504770000000, 0.875000000000000, 0.397816895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.959504770000000, 0.375000000000000, 0.897816895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.959504770000000, 0.875000000000000, 0.897816895000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.540495230000000, 0.125000000000000, 0.147816895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.540495230000000, 0.625000000000000, 0.147816895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.540495230000000, 0.125000000000000, 0.647816895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.540495230000000, 0.625000000000000, 0.647816895000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.040495230000000, 0.125000000000000, 0.102183105000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.040495230000000, 0.625000000000000, 0.102183105000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.040495230000000, 0.125000000000000, 0.602183105000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.040495230000000, 0.625000000000000, 0.602183105000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.459504770000000, 0.375000000000000, 0.352183105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.459504770000000, 0.875000000000000, 0.352183105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.459504770000000, 0.375000000000000, 0.852183105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.459504770000000, 0.875000000000000, 0.852183105000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.592693660000000, 0.375000000000000, 0.124878090000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.592693660000000, 0.875000000000000, 0.124878090000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.592693660000000, 0.375000000000000, 0.624878090000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.592693660000000, 0.875000000000000, 0.624878090000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.907306340000000, 0.125000000000000, 0.374878090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.907306340000000, 0.625000000000000, 0.374878090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.907306340000000, 0.125000000000000, 0.874878090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.907306340000000, 0.625000000000000, 0.874878090000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.407306340000000, 0.125000000000000, 0.375121910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.407306340000000, 0.625000000000000, 0.375121910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.407306340000000, 0.125000000000000, 0.875121910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.407306340000000, 0.625000000000000, 0.875121910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.092693660000000, 0.375000000000000, 0.125121910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.092693660000000, 0.875000000000000, 0.125121910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.092693660000000, 0.375000000000000, 0.625121910000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.092693660000000, 0.875000000000000, 0.625121910000000 ] mass: 15.999400 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.096095330000000, 0.375000000000000, 0.463657735000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.096095330000000, 0.875000000000000, 0.463657735000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.096095330000000, 0.375000000000000, 0.963657735000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.096095330000000, 0.875000000000000, 0.963657735000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.403904670000000, 0.125000000000000, 0.213657735000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.403904670000000, 0.625000000000000, 0.213657735000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.403904670000000, 0.125000000000000, 0.713657735000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.403904670000000, 0.625000000000000, 0.713657735000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.903904670000000, 0.125000000000000, 0.036342265000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.903904670000000, 0.625000000000000, 0.036342265000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.903904670000000, 0.125000000000000, 0.536342265000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.903904670000000, 0.625000000000000, 0.536342265000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.596095330000000, 0.375000000000000, 0.286342265000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.596095330000000, 0.875000000000000, 0.286342265000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.596095330000000, 0.375000000000000, 0.786342265000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.596095330000000, 0.875000000000000, 0.786342265000000 ] mass: 28.085500 reduced_to: 77 - symbol: Ca # 81 coordinates: [ 0.280314460000000, 0.375000000000000, 0.245546065000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 82 coordinates: [ 0.280314460000000, 0.875000000000000, 0.245546065000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 83 coordinates: [ 0.280314460000000, 0.375000000000000, 0.745546065000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 84 coordinates: [ 0.280314460000000, 0.875000000000000, 0.745546065000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 85 coordinates: [ 0.219685540000000, 0.125000000000000, 0.495546065000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 86 coordinates: [ 0.219685540000000, 0.625000000000000, 0.495546065000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 87 coordinates: [ 0.219685540000000, 0.125000000000000, 0.995546065000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 88 coordinates: [ 0.219685540000000, 0.625000000000000, 0.995546065000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 89 coordinates: [ 0.719685540000000, 0.125000000000000, 0.254453935000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 90 coordinates: [ 0.719685540000000, 0.625000000000000, 0.254453935000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 91 coordinates: [ 0.719685540000000, 0.125000000000000, 0.754453935000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 92 coordinates: [ 0.719685540000000, 0.625000000000000, 0.754453935000000 ] mass: 40.078000 reduced_to: 89 - symbol: Ca # 93 coordinates: [ 0.780314460000000, 0.375000000000000, 0.004453935000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 94 coordinates: [ 0.780314460000000, 0.875000000000000, 0.004453935000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 95 coordinates: [ 0.780314460000000, 0.375000000000000, 0.504453935000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 96 coordinates: [ 0.780314460000000, 0.875000000000000, 0.504453935000000 ] mass: 40.078000 reduced_to: 93 - symbol: Ca # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 98 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 99 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 100 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 97 - symbol: Ca # 101 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 102 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 101 - symbol: Ca # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 106 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 107 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 108 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 105 - symbol: Ca # 109 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 111 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 109 - symbol: Ca # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.724043940000000, 0.277471830000000, 0.101562740000000 ] - [ 0.227738640000000, -2.169924900000000, -0.057379160000000 ] - [ 0.033392170000000, -0.012783570000000, -1.695146300000000 ]- # 2 (O) - [ -1.724043940000000, 0.277471830000000, -0.101562740000000 ] - [ 0.227738640000000, -2.169924900000000, 0.057379160000000 ] - [ -0.033392170000000, 0.012783570000000, -1.695146300000000 ]- # 3 (O) - [ -1.724043940000000, -0.277471830000000, 0.101562740000000 ] - [ -0.227738640000000, -2.169924900000000, 0.057379160000000 ] - [ 0.033392170000000, 0.012783570000000, -1.695146300000000 ]- # 4 (O) - [ -1.724043940000000, -0.277471830000000, -0.101562740000000 ] - [ -0.227738640000000, -2.169924900000000, -0.057379160000000 ] - [ -0.033392170000000, -0.012783570000000, -1.695146300000000 ]- # 5 (O) - [ -1.724043940000000, 0.277471830000000, 0.101562740000000 ] - [ 0.227738640000000, -2.169924900000000, -0.057379160000000 ] - [ 0.033392170000000, -0.012783570000000, -1.695146300000000 ]- # 6 (O) - [ -1.724043940000000, 0.277471830000000, -0.101562740000000 ] - [ 0.227738640000000, -2.169924900000000, 0.057379160000000 ] - [ -0.033392170000000, 0.012783570000000, -1.695146300000000 ]- # 7 (O) - [ -1.724043940000000, -0.277471830000000, 0.101562740000000 ] - [ -0.227738640000000, -2.169924900000000, 0.057379160000000 ] - [ 0.033392170000000, 0.012783570000000, -1.695146300000000 ]- # 8 (O) - [ -1.724043940000000, -0.277471830000000, -0.101562740000000 ] - [ -0.227738640000000, -2.169924900000000, -0.057379160000000 ] - [ -0.033392170000000, -0.012783570000000, -1.695146300000000 ]- # 9 (O) - [ -2.281108140000000, 0.000000000000000, -0.075823030000000 ] - [ 0.000000000000000, -1.709388950000000, 0.000000000000000 ] - [ -0.013888510000000, 0.000000000000000, -1.822417080000000 ]- # 10 (O) - [ -2.281108140000000, 0.000000000000000, 0.075823030000000 ] - [ 0.000000000000000, -1.709388950000000, 0.000000000000000 ] - [ 0.013888510000000, 0.000000000000000, -1.822417080000000 ]- # 11 (O) - [ -2.281108140000000, 0.000000000000000, -0.075823030000000 ] - [ 0.000000000000000, -1.709388950000000, 0.000000000000000 ] - [ -0.013888510000000, 0.000000000000000, -1.822417080000000 ]- # 12 (O) - [ -2.281108140000000, 0.000000000000000, 0.075823030000000 ] - [ 0.000000000000000, -1.709388950000000, 0.000000000000000 ] - [ 0.013888510000000, 0.000000000000000, -1.822417080000000 ]- # 13 (O) - [ -1.530945380000000, 0.000000000000000, -0.043928210000000 ] - [ 0.000000000000000, -1.577157440000000, 0.000000000000000 ] - [ -0.081931070000000, 0.000000000000000, -2.586127100000000 ]- # 14 (O) - [ -1.530945380000000, 0.000000000000000, 0.043928210000000 ] - [ 0.000000000000000, -1.577157440000000, 0.000000000000000 ] - [ 0.081931070000000, 0.000000000000000, -2.586127100000000 ]- # 15 (O) - [ -1.530945380000000, 0.000000000000000, -0.043928210000000 ] - [ 0.000000000000000, -1.577157440000000, 0.000000000000000 ] - [ -0.081931070000000, 0.000000000000000, -2.586127100000000 ]- # 16 (O) - [ -1.530945380000000, 0.000000000000000, 0.043928210000000 ] - [ 0.000000000000000, -1.577157440000000, 0.000000000000000 ] - [ 0.081931070000000, 0.000000000000000, -2.586127100000000 ]- # 17 (Si) - [ 2.554136120000000, 0.000000000000000, -0.060146710000000 ] - [ 0.000000000000000, 2.777741130000000, 0.000000000000000 ] - [ 0.011392550000000, 0.000000000000000, 3.128184420000000 ]- # 18 (Si) - [ 2.554136120000000, 0.000000000000000, 0.060146710000000 ] - [ 0.000000000000000, 2.777741130000000, 0.000000000000000 ] - [ -0.011392550000000, 0.000000000000000, 3.128184420000000 ]- # 19 (Si) - [ 2.554136120000000, 0.000000000000000, -0.060146710000000 ] - [ 0.000000000000000, 2.777741130000000, 0.000000000000000 ] - [ 0.011392550000000, 0.000000000000000, 3.128184420000000 ]- # 20 (Si) - [ 2.554136120000000, 0.000000000000000, 0.060146710000000 ] - [ 0.000000000000000, 2.777741130000000, 0.000000000000000 ] - [ -0.011392550000000, 0.000000000000000, 3.128184420000000 ]- # 21 (Ca) - [ 2.670318060000000, 0.000000000000000, -0.046931190000000 ] - [ 0.000000000000000, 2.424433270000000, 0.000000000000000 ] - [ 0.036920870000000, 0.000000000000000, 2.098117880000000 ]- # 22 (Ca) - [ 2.670318060000000, 0.000000000000000, 0.046931190000000 ] - [ 0.000000000000000, 2.424433270000000, 0.000000000000000 ] - [ -0.036920870000000, 0.000000000000000, 2.098117880000000 ]- # 23 (Ca) - [ 2.670318060000000, 0.000000000000000, -0.046931190000000 ] - [ 0.000000000000000, 2.424433270000000, 0.000000000000000 ] - [ 0.036920870000000, 0.000000000000000, 2.098117880000000 ]- # 24 (Ca) - [ 2.670318060000000, 0.000000000000000, 0.046931190000000 ] - [ 0.000000000000000, 2.424433270000000, 0.000000000000000 ] - [ -0.036920870000000, 0.000000000000000, 2.098117880000000 ]- # 25 (Ca) - [ 2.035687230000000, 0.372385720000000, 0.130920390000000 ] - [ 0.376550770000000, 2.424221790000000, 0.305934760000000 ] - [ 0.047694440000000, 0.150990410000000, 2.572534480000000 ]- # 26 (Ca) - [ 2.035687230000000, 0.372385720000000, -0.130920390000000 ] - [ 0.376550770000000, 2.424221790000000, -0.305934760000000 ] - [ -0.047694440000000, -0.150990410000000, 2.572534480000000 ]- # 27 (Ca) - [ 2.035687230000000, -0.372385720000000, 0.130920390000000 ] - [ -0.376550770000000, 2.424221790000000, -0.305934760000000 ] - [ 0.047694440000000, -0.150990410000000, 2.572534480000000 ]- # 28 (Ca) - [ 2.035687230000000, -0.372385720000000, -0.130920390000000 ] - [ -0.376550770000000, 2.424221790000000, 0.305934760000000 ] - [ -0.047694440000000, 0.150990410000000, 2.572534480000000 ]dielectric_constant: - [ 2.982636950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.051024210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.053836030000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1195017600000000, 0.0882638300000000, 0.0330337500000000 ] - [ -0.0000646100000000, -0.0001564000000000, -0.0002099200000000 ] - [ -0.0008822900000000, 0.0007656100000000, -0.0002936800000000 ] - [ 0.0000111600000000, 0.0001202200000000, -0.0002604800000000 ] - [ 0.0017318300000000, -0.0023876400000000, -0.0044446500000000 ] - [ -0.0004975800000000, 0.0004228500000000, -0.0004709100000000 ] - [ 0.0017361900000000, -0.0020274700000000, 0.0042262300000000 ] - [ -0.0004947000000000, -0.0001700000000000, -0.0003253000000000 ] - [ 0.0000038400000000, 0.0012352200000000, 0.0003090100000000 ] - [ 0.0000012400000000, -0.0004504100000000, 0.0008245300000000 ] - [ 0.0001715200000000, 0.0012352500000000, -0.0004390300000000 ] - [ 0.0001721100000000, -0.0013142900000000, -0.0006951200000000 ] - [ 0.0032774500000000, 0.0002633900000000, 0.0008765400000000 ] - [ 0.0014007400000000, -0.0001015300000000, 0.0002532700000000 ] - [ 0.0011240700000000, -0.0000197700000000, 0.0003337800000000 ] - [ 0.0010488500000000, -0.0001220300000000, 0.0003141900000000 ] - [ 0.0026148400000000, 0.0012922600000000, 0.0031850300000000 ] - [ -0.0002027500000000, -0.0005494300000000, 0.0002508800000000 ] - [ 0.0005639100000000, 0.0009536000000000, -0.0010861500000000 ] - [ -0.0002392400000000, -0.0008150400000000, 0.0000902700000000 ] - [ 0.0035122400000000, 0.0000510200000000, 0.0004969000000000 ] - [ 0.0009116600000000, -0.0000521500000000, 0.0004115700000000 ] - [ 0.0014532900000000, 0.0001426800000000, 0.0002945700000000 ] - [ 0.0008315200000000, -0.0000462400000000, 0.0003691400000000 ] - [ -0.0100738700000000, 0.0042500400000000, -0.0010069500000000 ] - [ -0.0011950600000000, -0.0016918000000000, -0.0009064000000000 ] - [ -0.0004983900000000, -0.0004420500000000, -0.0003723400000000 ] - [ -0.0003196700000000, -0.0003230200000000, -0.0002755200000000 ] - [ -0.0006506600000000, -0.0013008700000000, -0.0012464000000000 ] - [ 0.0003174100000000, 0.0035976200000000, -0.0013486100000000 ] - [ 0.0003222200000000, -0.0013537300000000, 0.0006927700000000 ] - [ -0.0006456500000000, 0.0005947100000000, -0.0000173000000000 ] - [ -0.0005893700000000, 0.0021116900000000, 0.0022844000000000 ] - [ 0.0003170200000000, -0.0008293800000000, 0.0010414900000000 ] - [ -0.0009702800000000, 0.0027253200000000, -0.0017056700000000 ] - [ 0.0001747400000000, -0.0005386300000000, 0.0005076400000000 ] - [ 0.0054760300000000, 0.0017168900000000, -0.0002769100000000 ] - [ -0.0003154100000000, -0.0004499300000000, 0.0002925500000000 ] - [ -0.0003184100000000, 0.0004079900000000, 0.0001378400000000 ] - [ -0.0004926000000000, -0.0002825900000000, 0.0003855300000000 ] - [ 0.0254627300000000, -0.0245792500000000, -0.0005228300000000 ] - [ -0.0014367500000000, 0.0000773500000000, -0.0006144400000000 ] - [ -0.0010577000000000, -0.0001075700000000, -0.0006446600000000 ] - [ -0.0010548500000000, 0.0001490300000000, -0.0006047600000000 ] - [ 0.0029773600000000, -0.0004565800000000, -0.0011309100000000 ] - [ 0.0016507400000000, 0.0002748800000000, -0.0004036500000000 ] - [ 0.0025678500000000, -0.0005461900000000, -0.0000444100000000 ] - [ 0.0012145900000000, 0.0001189700000000, -0.0002205300000000 ] - [ 0.0036634100000000, -0.0033461000000000, -0.0004239000000000 ] - [ 0.0002880000000000, 0.0004202100000000, 0.0009174900000000 ] - [ 0.0005780300000000, -0.0006032300000000, 0.0014862700000000 ] - [ 0.0001573500000000, 0.0000900800000000, 0.0004710200000000 ] - [ -0.0039361500000000, -0.0011724500000000, 0.0026759000000000 ] - [ -0.0007225500000000, 0.0000726900000000, 0.0006282000000000 ] - [ -0.0058225800000000, -0.0040710400000000, -0.0050106100000000 ] - [ -0.0007531200000000, -0.0000754500000000, 0.0008606400000000 ] - [ 0.0014570400000000, 0.0001376800000000, -0.0010702200000000 ] - [ 0.0002984400000000, -0.0001549000000000, -0.0005732200000000 ] - [ 0.0016393800000000, 0.0003848400000000, -0.0005006100000000 ] - [ 0.0003712400000000, -0.0002973800000000, -0.0003856000000000 ] - [ 0.0026486000000000, 0.0033720400000000, -0.0014767000000000 ] - [ 0.0001694400000000, -0.0013724100000000, -0.0006068200000000 ] - [ 0.0002357000000000, 0.0004979100000000, -0.0001034800000000 ] - [ 0.0002642200000000, -0.0003724200000000, -0.0006556300000000 ] - [ 0.0003061000000000, -0.0020834300000000, -0.0013497700000000 ] - [ 0.0001267800000000, 0.0006185300000000, -0.0002553100000000 ] - [ -0.0011918900000000, -0.0026411700000000, 0.0031210300000000 ] - [ 0.0005350000000000, 0.0018066800000000, 0.0004237900000000 ] - [ -0.0054500800000000, -0.0000537700000000, 0.0003709600000000 ] - [ -0.0009885100000000, 0.0002039100000000, -0.0001964100000000 ] - [ -0.0012145100000000, -0.0001963700000000, -0.0002130200000000 ] - [ -0.0007999800000000, 0.0001810300000000, -0.0003670300000000 ] - [ 0.0782403000000000, -0.0612301800000000, -0.0291107700000000 ] - [ 0.0010585800000000, 0.0007477500000000, -0.0003487500000000 ] - [ 0.0010336300000000, -0.0003090700000000, -0.0007512800000000 ] - [ 0.0004727500000000, 0.0000460900000000, 0.0000073700000000 ] - [ -0.0024895400000000, 0.0033518100000000, 0.0033813900000000 ] - [ -0.0008254500000000, -0.0014236100000000, -0.0004314100000000 ] - [ -0.0017071600000000, 0.0020446200000000, -0.0010269900000000 ] - [ -0.0000516000000000, -0.0001377300000000, 0.0001410000000000 ] - [ -0.0029869100000000, -0.0006889500000000, -0.0004610900000000 ] - [ -0.0011546700000000, 0.0004236200000000, -0.0005178600000000 ] - [ -0.0018078600000000, -0.0003390400000000, -0.0002011900000000 ] - [ -0.0008859700000000, 0.0003092400000000, -0.0000597100000000 ] - [ -0.0013247600000000, 0.0006257100000000, -0.0009851800000000 ] - [ -0.0004688700000000, -0.0001752800000000, -0.0004272700000000 ] - [ -0.0062744700000000, -0.0000219000000000, 0.0022806300000000 ] - [ -0.0005490300000000, -0.0002192100000000, -0.0004260900000000 ] - [ 0.0074809600000000, -0.0023153000000000, 0.0007013600000000 ] - [ 0.0005882800000000, 0.0006713400000000, 0.0003992500000000 ] - [ 0.0021569500000000, -0.0017095600000000, -0.0014339500000000 ] - [ 0.0006256800000000, 0.0006436400000000, 0.0000178300000000 ] - [ 0.0081541600000000, -0.0010405800000000, 0.0010086600000000 ] - [ 0.0006667300000000, -0.0001909700000000, -0.0001407100000000 ] - [ 0.0024001800000000, 0.0004740500000000, 0.0009379700000000 ] - [ 0.0010064400000000, -0.0000651600000000, 0.0007396500000000 ] - [ 0.0123067600000000, -0.0040668500000000, -0.0009776500000000 ] - [ 0.0004538100000000, 0.0004635900000000, 0.0000164700000000 ] - [ 0.0004603700000000, -0.0005476300000000, 0.0017572700000000 ] - [ 0.0003070200000000, 0.0003471000000000, 0.0001045300000000 ] - [ -0.0060544900000000, 0.0001557600000000, -0.0018071300000000 ] - [ -0.0002921700000000, 0.0001153100000000, -0.0001268800000000 ] - [ -0.0016262600000000, -0.0005602500000000, 0.0009914900000000 ] - [ -0.0002786800000000, 0.0000025900000000, 0.0001659700000000 ] - [ 0.0022828300000000, 0.0045082400000000, -0.0033611600000000 ] - [ 0.0012537500000000, -0.0017254800000000, 0.0000079700000000 ] - [ -0.0000438600000000, 0.0010444300000000, 0.0010876900000000 ] - [ 0.0006454100000000, -0.0007815300000000, 0.0003004900000000 ] - [ -0.0012783600000000, -0.0013448700000000, -0.0009350700000000 ] - [ -0.0013979900000000, 0.0014406200000000, -0.0003101000000000 ] - [ -0.0007593300000000, -0.0002354900000000, 0.0006840000000000 ] - [ -0.0007420800000000, 0.0007112100000000, 0.0002979100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1193202000000000, -0.0856563100000000, -0.0333935500000000 ] - [ 0.0008963900000000, 0.0005118400000000, -0.0004309400000000 ] - [ 0.0017198300000000, -0.0004241300000000, -0.0003394300000000 ] - [ 0.0008260600000000, 0.0002235500000000, -0.0003805100000000 ] - [ -0.0025663300000000, 0.0020428500000000, 0.0038315800000000 ] - [ -0.0003336900000000, -0.0007657600000000, -0.0001689600000000 ] - [ -0.0025614500000000, 0.0016910500000000, -0.0048878200000000 ] - [ -0.0003325700000000, -0.0001711200000000, -0.0003077400000000 ] - [ -0.0008400900000000, -0.0008904900000000, 0.0003324000000000 ] - [ -0.0008416600000000, 0.0007879000000000, -0.0001846200000000 ] - [ -0.0010104100000000, -0.0008875900000000, 0.0010725400000000 ] - [ -0.0010101400000000, 0.0016601200000000, 0.0013208800000000 ] - [ -0.0024439400000000, -0.0006134200000000, -0.0002350800000000 ] - [ -0.0005662900000000, -0.0002352600000000, 0.0003872100000000 ] - [ -0.0002910000000000, -0.0003272600000000, 0.0003053100000000 ] - [ -0.0002176400000000, -0.0002227400000000, 0.0003254900000000 ] - [ -0.0034271500000000, -0.0016303700000000, -0.0025246800000000 ] - [ -0.0006298900000000, 0.0001992100000000, 0.0003862800000000 ] - [ -0.0014072300000000, -0.0012913400000000, 0.0017203800000000 ] - [ -0.0006012300000000, 0.0004772700000000, 0.0005521000000000 ] - [ -0.0026827800000000, 0.0002982900000000, 0.0001401700000000 ] - [ -0.0000833600000000, 0.0004089600000000, 0.0002200400000000 ] - [ -0.0006193500000000, 0.0001982800000000, 0.0003439900000000 ] - [ 0.0000030400000000, 0.0003897400000000, 0.0002695100000000 ] - [ 0.0108843100000000, -0.0043882500000000, 0.0003725900000000 ] - [ 0.0020301800000000, 0.0013463500000000, 0.0002649900000000 ] - [ 0.0013358400000000, 0.0000957200000000, -0.0002593500000000 ] - [ 0.0011557400000000, -0.0000175500000000, -0.0003614500000000 ] - [ -0.0001784800000000, 0.0016502400000000, 0.0006091100000000 ] - [ -0.0011487000000000, -0.0032689100000000, 0.0007082900000000 ] - [ -0.0011453300000000, 0.0017037300000000, -0.0013218200000000 ] - [ -0.0001733900000000, -0.0002469800000000, -0.0006174400000000 ] - [ 0.0021838500000000, -0.0021021700000000, -0.0014084700000000 ] - [ 0.0012847500000000, 0.0008289000000000, -0.0001708400000000 ] - [ 0.0025473200000000, -0.0027349000000000, 0.0025775700000000 ] - [ 0.0014135600000000, 0.0005472300000000, 0.0003643200000000 ] - [ -0.0071110700000000, -0.0017360600000000, 0.0011600900000000 ] - [ -0.0012840700000000, 0.0004540400000000, 0.0005775400000000 ] - [ -0.0012739500000000, -0.0004104700000000, 0.0007324200000000 ] - [ -0.0011126000000000, 0.0002843800000000, 0.0004884000000000 ] - [ -0.0266233300000000, 0.0241476300000000, -0.0003376900000000 ] - [ -0.0001694700000000, -0.0000747700000000, -0.0002589300000000 ] - [ -0.0005480100000000, 0.0001040700000000, -0.0002179400000000 ] - [ -0.0005433800000000, -0.0001476800000000, -0.0002617000000000 ] - [ -0.0013758100000000, 0.0004571800000000, 0.0002636600000000 ] - [ -0.0000492000000000, -0.0002765500000000, -0.0004672600000000 ] - [ -0.0009591000000000, 0.0005497500000000, -0.0008309400000000 ] - [ 0.0003899700000000, -0.0001205900000000, -0.0006525300000000 ] - [ -0.0033331600000000, 0.0033743700000000, 0.0016127600000000 ] - [ 0.0000651100000000, -0.0004204600000000, 0.0002640200000000 ] - [ -0.0002318300000000, 0.0006066700000000, -0.0002903300000000 ] - [ 0.0001894800000000, -0.0000905700000000, 0.0007208300000000 ] - [ 0.0035783300000000, 0.0011742800000000, -0.0015078000000000 ] - [ 0.0003803800000000, -0.0000700500000000, 0.0005552100000000 ] - [ 0.0053922600000000, 0.0041065200000000, 0.0062641900000000 ] - [ 0.0004095600000000, 0.0000764800000000, 0.0003294000000000 ] - [ -0.0018028500000000, -0.0001407800000000, -0.0001070800000000 ] - [ -0.0006435400000000, 0.0001577000000000, -0.0006190100000000 ] - [ -0.0019831600000000, -0.0003891200000000, -0.0006960400000000 ] - [ -0.0007135500000000, 0.0002994700000000, -0.0007977400000000 ] - [ -0.0023007400000000, -0.0033526100000000, 0.0002815500000000 ] - [ 0.0001653600000000, 0.0013676200000000, -0.0005852400000000 ] - [ 0.0001032900000000, -0.0004999700000000, -0.0010697500000000 ] - [ 0.0000757500000000, 0.0003750600000000, -0.0005262800000000 ] - [ -0.0000038700000000, 0.0020683500000000, 0.0010685900000000 ] - [ 0.0001826900000000, -0.0006214400000000, -0.0000151400000000 ] - [ 0.0015120800000000, 0.0026314200000000, -0.0033633600000000 ] - [ -0.0002214100000000, -0.0018011600000000, -0.0006856100000000 ] - [ 0.0051584200000000, 0.0000538500000000, -0.0006416900000000 ] - [ 0.0006870500000000, -0.0002041500000000, -0.0000719900000000 ] - [ 0.0009129500000000, 0.0001990400000000, -0.0000490000000000 ] - [ 0.0004961700000000, -0.0001829200000000, 0.0001063300000000 ] - [ -0.0782492100000000, 0.0591153700000000, 0.0282964000000000 ] - [ -0.0013516500000000, -0.0007502900000000, 0.0006129200000000 ] - [ -0.0013414600000000, 0.0003200100000000, 0.0010162500000000 ] - [ -0.0007720700000000, -0.0000479600000000, 0.0002531500000000 ] - [ 0.0027940800000000, -0.0033668200000000, -0.0031311700000000 ] - [ 0.0011223500000000, 0.0014286200000000, 0.0007029500000000 ] - [ 0.0020013200000000, -0.0020492300000000, 0.0012961000000000 ] - [ 0.0003459200000000, 0.0001365000000000, 0.0001162300000000 ] - [ 0.0028567700000000, 0.0006797000000000, -0.0001692500000000 ] - [ 0.0010285800000000, -0.0004199400000000, -0.0001149400000000 ] - [ 0.0016830700000000, 0.0003378400000000, -0.0004292700000000 ] - [ 0.0007602500000000, -0.0003075500000000, -0.0005715600000000 ] - [ 0.0014614800000000, -0.0006183700000000, 0.0003453400000000 ] - [ 0.0005987300000000, 0.0001732900000000, -0.0002058200000000 ] - [ 0.0063939600000000, 0.0000223500000000, -0.0028916700000000 ] - [ 0.0006815300000000, 0.0002165800000000, -0.0002026700000000 ] - [ -0.0075560000000000, 0.0021430000000000, 0.0001852500000000 ] - [ -0.0004618500000000, -0.0006751800000000, 0.0002326400000000 ] - [ -0.0020536100000000, 0.0017150700000000, 0.0020579500000000 ] - [ -0.0004966800000000, -0.0006473900000000, 0.0006122700000000 ] - [ -0.0082933300000000, 0.0011309700000000, -0.0004216600000000 ] - [ -0.0008118700000000, 0.0001623900000000, 0.0007565500000000 ] - [ -0.0025294500000000, -0.0004748500000000, -0.0003118700000000 ] - [ -0.0011396600000000, 0.0000631200000000, -0.0001105400000000 ] - [ -0.0117598300000000, 0.0041766400000000, 0.0014798700000000 ] - [ -0.0004497100000000, -0.0004693300000000, -0.0000147600000000 ] - [ -0.0004433500000000, 0.0005650500000000, -0.0017721200000000 ] - [ -0.0003053500000000, -0.0003512500000000, -0.0001080700000000 ] - [ 0.0060900600000000, -0.0001663400000000, 0.0018270200000000 ] - [ 0.0002899100000000, -0.0001192700000000, 0.0001283400000000 ] - [ 0.0016262600000000, 0.0005588600000000, -0.0009991300000000 ] - [ 0.0002776100000000, -0.0000026500000000, -0.0001678200000000 ] - [ -0.0022422400000000, -0.0044954900000000, 0.0033644100000000 ] - [ -0.0012475100000000, 0.0017211700000000, -0.0000034500000000 ] - [ 0.0000592700000000, -0.0010613700000000, -0.0010999400000000 ] - [ -0.0006431100000000, 0.0007836300000000, -0.0003061600000000 ] - [ 0.0012736400000000, 0.0013589500000000, 0.0009422400000000 ] - [ 0.0013978400000000, -0.0014462600000000, 0.0003124000000000 ] - [ 0.0007592300000000, 0.0002404600000000, -0.0006883300000000 ] - [ 0.0007423200000000, -0.0007152400000000, -0.0003020900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0852581600000000, -0.2240940300000000, -0.0533215700000000 ] - [ 0.0000843700000000, 0.0040974600000000, -0.0003330500000000 ] - [ 0.0010149400000000, -0.0021198700000000, -0.0003916600000000 ] - [ 0.0003682700000000, 0.0017002600000000, -0.0002915000000000 ] - [ -0.0022765600000000, -0.0031528400000000, 0.0022695300000000 ] - [ -0.0004183300000000, 0.0016771000000000, -0.0005461700000000 ] - [ -0.0026303200000000, -0.0031652700000000, -0.0032885900000000 ] - [ 0.0001725100000000, 0.0016726900000000, 0.0004244600000000 ] - [ 0.0002006600000000, 0.0006515200000000, 0.0007493600000000 ] - [ -0.0014812600000000, 0.0006616300000000, -0.0007437000000000 ] - [ 0.0010723300000000, 0.0009924900000000, -0.0002373100000000 ] - [ -0.0014807300000000, 0.0010015800000000, 0.0009209700000000 ] - [ -0.0000192300000000, -0.0006790300000000, -0.0000687700000000 ] - [ 0.0003498700000000, 0.0009889400000000, 0.0006184700000000 ] - [ 0.0002643200000000, -0.0008746400000000, 0.0002348000000000 ] - [ 0.0003651100000000, 0.0005685100000000, 0.0003310400000000 ] - [ 0.0010324400000000, -0.0009519000000000, 0.0014580400000000 ] - [ -0.0007914200000000, 0.0011329600000000, 0.0003306800000000 ] - [ 0.0007055900000000, -0.0032309000000000, -0.0000907000000000 ] - [ -0.0010649400000000, 0.0015742800000000, 0.0006751200000000 ] - [ 0.0002921600000000, -0.0019460400000000, 0.0002928400000000 ] - [ 0.0001837800000000, 0.0016013500000000, 0.0002510900000000 ] - [ 0.0003892100000000, -0.0011171200000000, 0.0004914600000000 ] - [ 0.0001993000000000, 0.0012926500000000, 0.0002290400000000 ] - [ -0.0038724400000000, 0.0382468800000000, 0.0002101900000000 ] - [ 0.0019447700000000, 0.0061399600000000, 0.0005487500000000 ] - [ 0.0006891600000000, -0.0006421400000000, -0.0000188100000000 ] - [ 0.0005708500000000, 0.0009578000000000, -0.0006386300000000 ] - [ -0.0008412900000000, 0.0009246800000000, 0.0007630400000000 ] - [ 0.0011129100000000, 0.0021900800000000, -0.0016091900000000 ] - [ -0.0038736200000000, 0.0021857500000000, -0.0040085700000000 ] - [ 0.0010576500000000, 0.0009351400000000, 0.0011813100000000 ] - [ 0.0023435500000000, 0.0001105400000000, 0.0025418200000000 ] - [ 0.0003196700000000, 0.0015130400000000, -0.0006564600000000 ] - [ 0.0067723100000000, 0.0017886300000000, -0.0052879100000000 ] - [ -0.0005167800000000, 0.0020446200000000, 0.0018415600000000 ] - [ 0.0015566000000000, -0.0018357500000000, 0.0008061000000000 ] - [ -0.0011664000000000, 0.0013616800000000, 0.0005658000000000 ] - [ -0.0004286800000000, -0.0011573200000000, 0.0006311500000000 ] - [ -0.0010724700000000, 0.0010791300000000, 0.0002227500000000 ] - [ -0.0194876500000000, 0.0012964000000000, -0.0003130100000000 ] - [ -0.0000292200000000, 0.0019827400000000, -0.0003627700000000 ] - [ -0.0013825700000000, -0.0012653800000000, -0.0002914800000000 ] - [ -0.0006392100000000, 0.0012282200000000, -0.0005313500000000 ] - [ -0.0000348100000000, -0.0002257100000000, 0.0006150600000000 ] - [ 0.0013241200000000, 0.0006874200000000, -0.0009102600000000 ] - [ -0.0004752000000000, -0.0005471600000000, -0.0004591300000000 ] - [ 0.0012409800000000, 0.0006421400000000, -0.0004120400000000 ] - [ -0.0047794400000000, 0.0010962800000000, 0.0024020600000000 ] - [ 0.0016102000000000, 0.0013055800000000, 0.0003583800000000 ] - [ -0.0003611700000000, -0.0003916600000000, -0.0004592500000000 ] - [ 0.0005423800000000, 0.0005772400000000, 0.0009300900000000 ] - [ -0.0012731700000000, -0.0026809100000000, -0.0027339600000000 ] - [ -0.0000678600000000, 0.0013335400000000, 0.0009324300000000 ] - [ -0.0053853300000000, -0.0007338500000000, 0.0121371800000000 ] - [ 0.0002052100000000, 0.0018893800000000, 0.0000206200000000 ] - [ -0.0000841700000000, -0.0010073000000000, -0.0011253800000000 ] - [ -0.0002560600000000, 0.0008735700000000, -0.0004735400000000 ] - [ -0.0007231000000000, -0.0011337200000000, -0.0001378000000000 ] - [ -0.0003670500000000, 0.0010998600000000, -0.0007741200000000 ] - [ 0.0045507300000000, 0.0005975800000000, -0.0007302100000000 ] - [ -0.0012353500000000, 0.0019453300000000, -0.0004595200000000 ] - [ 0.0004310100000000, -0.0006586200000000, -0.0002244000000000 ] - [ -0.0001905700000000, 0.0008454200000000, -0.0004948200000000 ] - [ -0.0012835500000000, 0.0002508000000000, -0.0010053700000000 ] - [ 0.0009419200000000, -0.0012747200000000, 0.0001551400000000 ] - [ -0.0061188000000000, 0.0009429900000000, 0.0020080800000000 ] - [ 0.0020980700000000, -0.0023297600000000, -0.0012005800000000 ] - [ -0.0009476500000000, 0.0018728900000000, 0.0006316000000000 ] - [ 0.0001705700000000, -0.0017622400000000, -0.0003370300000000 ] - [ -0.0001978100000000, 0.0014974100000000, -0.0004562000000000 ] - [ 0.0001948900000000, -0.0013939900000000, 0.0001298400000000 ] - [ -0.0564467800000000, 0.1482163000000000, 0.0491000000000000 ] - [ -0.0014383600000000, -0.0052755600000000, 0.0009367100000000 ] - [ -0.0004999400000000, 0.0020570600000000, 0.0014712100000000 ] - [ -0.0002103100000000, -0.0017916700000000, -0.0000869200000000 ] - [ 0.0023359300000000, -0.0005190800000000, -0.0040996700000000 ] - [ -0.0011367200000000, -0.0024135200000000, 0.0009136200000000 ] - [ 0.0023894500000000, 0.0013412000000000, 0.0021271800000000 ] - [ -0.0006701500000000, -0.0014913200000000, -0.0004995400000000 ] - [ -0.0007474800000000, 0.0006771500000000, -0.0005884900000000 ] - [ 0.0005842600000000, -0.0009621900000000, -0.0001093400000000 ] - [ -0.0000813800000000, 0.0005948500000000, 0.0000566800000000 ] - [ 0.0004442600000000, -0.0006836900000000, -0.0006977400000000 ] - [ 0.0005884600000000, 0.0016244900000000, -0.0002066500000000 ] - [ 0.0000376700000000, -0.0012730200000000, -0.0003217900000000 ] - [ 0.0034098400000000, 0.0020159800000000, -0.0018080200000000 ] - [ -0.0001089100000000, -0.0017442200000000, -0.0001964400000000 ] - [ -0.0023814400000000, 0.0126551400000000, 0.0019060000000000 ] - [ 0.0005669300000000, -0.0026042900000000, -0.0003531700000000 ] - [ -0.0025613000000000, 0.0028151500000000, -0.0013345000000000 ] - [ 0.0000535200000000, -0.0024729700000000, 0.0008537900000000 ] - [ -0.0008204200000000, 0.0129992700000000, -0.0021158100000000 ] - [ -0.0023985400000000, -0.0065349100000000, -0.0024453900000000 ] - [ -0.0001470100000000, 0.0005415700000000, -0.0009993000000000 ] - [ -0.0001651500000000, -0.0013454500000000, 0.0010086100000000 ] - [ -0.0007986500000000, 0.0110595900000000, 0.0005556100000000 ] - [ -0.0000828500000000, -0.0027753900000000, 0.0000328100000000 ] - [ 0.0005457100000000, 0.0052620900000000, 0.0007215600000000 ] - [ -0.0002859700000000, -0.0021547400000000, -0.0005147100000000 ] - [ 0.0021326300000000, 0.0034147400000000, -0.0002137200000000 ] - [ -0.0004636400000000, -0.0018082800000000, 0.0001020800000000 ] - [ 0.0006093800000000, 0.0018676900000000, -0.0003756900000000 ] - [ -0.0002787100000000, -0.0013653000000000, 0.0002870900000000 ] - [ 0.0044373800000000, -0.0026672300000000, 0.0060130200000000 ] - [ -0.0016840100000000, -0.0030176600000000, -0.0017323100000000 ] - [ 0.0012596800000000, -0.0012543000000000, -0.0022431900000000 ] - [ -0.0005100400000000, -0.0017195500000000, 0.0015839300000000 ] - [ -0.0014716000000000, 0.0001974900000000, -0.0005730400000000 ] - [ 0.0017446100000000, -0.0017879600000000, -0.0000055600000000 ] - [ -0.0006566700000000, 0.0005569800000000, 0.0006221600000000 ] - [ 0.0005299800000000, -0.0009187200000000, -0.0002561500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0887378500000000, 0.2310210500000000, 0.0573206100000000 ] - [ 0.0007530200000000, -0.0037440200000000, -0.0003046500000000 ] - [ -0.0001767600000000, 0.0024536700000000, -0.0002502500000000 ] - [ 0.0004696400000000, -0.0013544200000000, -0.0003518700000000 ] - [ 0.0014448900000000, 0.0027792600000000, -0.0029010900000000 ] - [ -0.0004198600000000, -0.0020080400000000, -0.0000905200000000 ] - [ 0.0018027500000000, 0.0027675000000000, 0.0026605500000000 ] - [ -0.0010145100000000, -0.0020116400000000, -0.0010695400000000 ] - [ -0.0010347500000000, -0.0003221300000000, -0.0001060500000000 ] - [ 0.0006463100000000, -0.0003130700000000, 0.0013822100000000 ] - [ -0.0019012900000000, -0.0006515800000000, 0.0008756800000000 ] - [ 0.0006452800000000, -0.0006381200000000, -0.0002838200000000 ] - [ 0.0008553300000000, 0.0003459700000000, 0.0007103500000000 ] - [ 0.0004818700000000, -0.0013309200000000, 0.0000264100000000 ] - [ 0.0005696000000000, 0.0005346600000000, 0.0004058000000000 ] - [ 0.0004647800000000, -0.0009155700000000, 0.0003068400000000 ] - [ -0.0018910100000000, 0.0005940700000000, -0.0008402300000000 ] - [ -0.0000409400000000, -0.0014742000000000, 0.0003094100000000 ] - [ -0.0015389600000000, 0.0028701700000000, 0.0007340300000000 ] - [ 0.0002295400000000, -0.0019058800000000, -0.0000329500000000 ] - [ 0.0005380000000000, 0.0022839400000000, 0.0003429200000000 ] - [ 0.0006451600000000, -0.0012472300000000, 0.0003848400000000 ] - [ 0.0004429500000000, 0.0014557700000000, 0.0001448400000000 ] - [ 0.0006345000000000, -0.0009482900000000, 0.0004095300000000 ] - [ 0.0047625400000000, -0.0393647300000000, -0.0008623400000000 ] - [ -0.0010935900000000, -0.0064379400000000, -0.0011770600000000 ] - [ 0.0001512100000000, 0.0003058300000000, -0.0006204500000000 ] - [ 0.0002665000000000, -0.0013004700000000, -0.0000039900000000 ] - [ 0.0000005000000000, -0.0005897400000000, -0.0013949700000000 ] - [ -0.0019442600000000, -0.0018229500000000, 0.0009688300000000 ] - [ 0.0029968200000000, -0.0018267600000000, 0.0033232800000000 ] - [ -0.0018909700000000, -0.0005774400000000, -0.0018260600000000 ] - [ -0.0007266000000000, -0.0001325200000000, -0.0016670200000000 ] - [ 0.0012858800000000, -0.0015041800000000, 0.0015312600000000 ] - [ -0.0051209400000000, -0.0017983700000000, 0.0061196800000000 ] - [ 0.0021316600000000, -0.0020368100000000, -0.0009809700000000 ] - [ -0.0031342100000000, 0.0018410700000000, 0.0000663300000000 ] - [ -0.0004423700000000, -0.0013579000000000, 0.0003091200000000 ] - [ -0.0011690600000000, 0.0011561900000000, 0.0002420800000000 ] - [ -0.0005369300000000, -0.0010755500000000, 0.0006478400000000 ] - [ 0.0179099500000000, -0.0011748100000000, -0.0005949600000000 ] - [ -0.0015605000000000, -0.0019763600000000, -0.0005085400000000 ] - [ -0.0002194300000000, 0.0012618200000000, -0.0005832600000000 ] - [ -0.0009581800000000, -0.0012268800000000, -0.0003406100000000 ] - [ 0.0016310100000000, 0.0002172400000000, -0.0014794100000000 ] - [ 0.0002771100000000, -0.0006825000000000, 0.0000395200000000 ] - [ 0.0020776100000000, 0.0005332900000000, -0.0004154200000000 ] - [ 0.0003576700000000, -0.0006373900000000, -0.0004604400000000 ] - [ 0.0050831300000000, -0.0011061600000000, -0.0011945900000000 ] - [ -0.0012740400000000, -0.0013020800000000, 0.0008311200000000 ] - [ 0.0007059900000000, 0.0003793800000000, 0.0016470400000000 ] - [ -0.0001983000000000, -0.0005732700000000, 0.0002606000000000 ] - [ 0.0009222000000000, 0.0027075500000000, 0.0038892600000000 ] - [ -0.0002733000000000, -0.0013309100000000, 0.0002618900000000 ] - [ 0.0050388700000000, 0.0008355100000000, -0.0109099800000000 ] - [ -0.0005420300000000, -0.0018823500000000, 0.0011621900000000 ] - [ -0.0002603300000000, 0.0010057800000000, -0.0000715100000000 ] - [ -0.0000915600000000, -0.0008722100000000, -0.0007197900000000 ] - [ 0.0003743400000000, 0.0011317200000000, -0.0010504800000000 ] - [ 0.0000207000000000, -0.0010968300000000, -0.0004182000000000 ] - [ -0.0041788600000000, -0.0006149900000000, -0.0004515500000000 ] - [ 0.0015895300000000, -0.0019359600000000, -0.0007354700000000 ] - [ -0.0000845400000000, 0.0006488200000000, -0.0009691600000000 ] - [ 0.0005346900000000, -0.0008370900000000, -0.0006955000000000 ] - [ 0.0015749900000000, -0.0002297200000000, 0.0007487500000000 ] - [ -0.0006409600000000, 0.0012626500000000, -0.0004258600000000 ] - [ 0.0063909300000000, -0.0009241700000000, -0.0022743700000000 ] - [ -0.0018110200000000, 0.0023137100000000, 0.0009382100000000 ] - [ 0.0006339400000000, -0.0018708900000000, -0.0008871900000000 ] - [ -0.0004659400000000, 0.0017617300000000, 0.0000657500000000 ] - [ -0.0001035100000000, -0.0014974700000000, 0.0001858500000000 ] - [ -0.0004919400000000, 0.0013924200000000, -0.0003867800000000 ] - [ 0.0608804700000000, -0.1550750700000000, -0.0530589500000000 ] - [ 0.0011177600000000, 0.0052481900000000, -0.0006613700000000 ] - [ 0.0001913300000000, -0.0020479500000000, -0.0011775200000000 ] - [ -0.0000918500000000, 0.0017908400000000, 0.0003482200000000 ] - [ -0.0020218100000000, 0.0005356700000000, 0.0043328100000000 ] - [ 0.0014415900000000, 0.0024024800000000, -0.0006589200000000 ] - [ -0.0020757200000000, -0.0012969300000000, -0.0018375700000000 ] - [ 0.0009745800000000, 0.0014802000000000, 0.0007655900000000 ] - [ 0.0006244300000000, -0.0006671400000000, -0.0000470200000000 ] - [ -0.0007117500000000, 0.0009516000000000, -0.0005216400000000 ] - [ -0.0000434800000000, -0.0005875200000000, -0.0006832700000000 ] - [ -0.0005694800000000, 0.0006771200000000, 0.0000667600000000 ] - [ -0.0004504700000000, -0.0016283200000000, -0.0004214200000000 ] - [ 0.0000910800000000, 0.0012729800000000, -0.0003091100000000 ] - [ -0.0032521300000000, -0.0020112000000000, 0.0011640000000000 ] - [ 0.0002363600000000, 0.0017413600000000, -0.0004322400000000 ] - [ 0.0023246600000000, -0.0128330300000000, -0.0010681400000000 ] - [ -0.0004297200000000, 0.0025946400000000, 0.0009719900000000 ] - [ 0.0026675600000000, -0.0028184400000000, 0.0019493300000000 ] - [ 0.0000760300000000, 0.0024609800000000, -0.0002128200000000 ] - [ 0.0003759100000000, -0.0120392100000000, 0.0022675700000000 ] - [ 0.0022786600000000, 0.0065439200000000, 0.0030944700000000 ] - [ 0.0000165600000000, -0.0005295800000000, 0.0016268700000000 ] - [ 0.0000338800000000, 0.0013338600000000, -0.0003807300000000 ] - [ 0.0008065900000000, -0.0110129500000000, -0.0005328400000000 ] - [ 0.0000747100000000, 0.0027692300000000, -0.0000408700000000 ] - [ -0.0005362400000000, -0.0052292400000000, -0.0007290100000000 ] - [ 0.0002811000000000, 0.0021465400000000, 0.0005179400000000 ] - [ -0.0021449300000000, -0.0033890900000000, 0.0002058600000000 ] - [ 0.0004683400000000, 0.0018015300000000, -0.0001009700000000 ] - [ -0.0006081600000000, -0.0018621500000000, 0.0003760600000000 ] - [ 0.0002793700000000, 0.0013608400000000, -0.0002868900000000 ] - [ -0.0044645700000000, 0.0026291800000000, -0.0060206200000000 ] - [ 0.0016577600000000, 0.0030090800000000, 0.0017100500000000 ] - [ -0.0012511600000000, 0.0012291400000000, 0.0022365200000000 ] - [ 0.0005014500000000, 0.0017189500000000, -0.0015732900000000 ] - [ 0.0014763800000000, -0.0002109300000000, 0.0005683400000000 ] - [ -0.0017278300000000, 0.0017838700000000, 0.0000024600000000 ] - [ 0.0006573500000000, -0.0005619900000000, -0.0006208400000000 ] - [ -0.0005267200000000, 0.0009202800000000, 0.0002555200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0331621300000000, -0.0543544400000000, -0.1017901500000000 ] - [ 0.0005259500000000, 0.0001646300000000, -0.0005905600000000 ] - [ 0.0004381100000000, 0.0001052700000000, 0.0030475400000000 ] - [ 0.0004781700000000, 0.0002026100000000, -0.0000112600000000 ] - [ -0.0049929200000000, 0.0028065200000000, 0.0029513600000000 ] - [ -0.0004075600000000, -0.0009191400000000, -0.0003123500000000 ] - [ 0.0037112200000000, -0.0027541600000000, 0.0029370700000000 ] - [ -0.0002638000000000, 0.0000568500000000, -0.0003070500000000 ] - [ 0.0000890900000000, 0.0012366900000000, 0.0004776400000000 ] - [ -0.0004303000000000, -0.0002567300000000, 0.0004729600000000 ] - [ -0.0014231800000000, -0.0004273000000000, -0.0001334500000000 ] - [ -0.0011704200000000, 0.0007347000000000, -0.0001295100000000 ] - [ -0.0001424100000000, -0.0005609600000000, -0.0000654300000000 ] - [ 0.0004825300000000, 0.0001242800000000, -0.0000536300000000 ] - [ 0.0004013200000000, -0.0002600200000000, 0.0006972700000000 ] - [ 0.0004215100000000, -0.0001595900000000, 0.0006588300000000 ] - [ 0.0024468900000000, 0.0009793500000000, 0.0033395800000000 ] - [ -0.0004828700000000, -0.0001651900000000, 0.0004987400000000 ] - [ -0.0018183600000000, -0.0005885200000000, -0.0002526400000000 ] - [ -0.0006500600000000, 0.0001867600000000, 0.0002879800000000 ] - [ 0.0002338000000000, 0.0001984600000000, -0.0003633100000000 ] - [ 0.0003168300000000, 0.0002478000000000, 0.0001294800000000 ] - [ 0.0004407300000000, -0.0000011200000000, 0.0010475000000000 ] - [ 0.0003666200000000, 0.0002625600000000, 0.0004956400000000 ] - [ -0.0002819400000000, -0.0006118000000000, -0.0099334700000000 ] - [ -0.0001686100000000, -0.0010321900000000, -0.0018699100000000 ] - [ 0.0003570100000000, -0.0004800900000000, 0.0029615500000000 ] - [ 0.0004598400000000, 0.0001487800000000, 0.0003748900000000 ] - [ -0.0007174400000000, 0.0016811100000000, -0.0002483700000000 ] - [ -0.0014234700000000, -0.0035026300000000, 0.0005499700000000 ] - [ 0.0006162900000000, -0.0011142300000000, 0.0005548600000000 ] - [ 0.0005129000000000, 0.0012504100000000, -0.0002418500000000 ] - [ 0.0020047200000000, 0.0023574400000000, 0.0030433200000000 ] - [ 0.0010312700000000, -0.0002640600000000, 0.0005418900000000 ] - [ -0.0031137600000000, -0.0040993300000000, 0.0020136700000000 ] - [ 0.0005679800000000, 0.0009464500000000, -0.0000110500000000 ] - [ -0.0029630900000000, -0.0001592100000000, -0.0016064000000000 ] - [ -0.0007808900000000, 0.0000504300000000, 0.0001343700000000 ] - [ 0.0000421600000000, 0.0000169000000000, 0.0015129400000000 ] - [ -0.0007100500000000, -0.0000187700000000, 0.0007783700000000 ] - [ -0.0003256100000000, -0.0004472000000000, -0.0106678000000000 ] - [ -0.0010232900000000, 0.0001526100000000, -0.0008599500000000 ] - [ -0.0005132000000000, -0.0001070100000000, 0.0031711100000000 ] - [ -0.0008075700000000, -0.0000010800000000, 0.0000644600000000 ] - [ -0.0002012400000000, 0.0008420200000000, -0.0004459700000000 ] - [ 0.0002465700000000, -0.0003592100000000, -0.0004115200000000 ] - [ 0.0020090200000000, -0.0005201200000000, -0.0006234200000000 ] - [ 0.0009885500000000, 0.0001118100000000, -0.0005286000000000 ] - [ -0.0000670900000000, 0.0009047500000000, -0.0019379100000000 ] - [ 0.0001643800000000, -0.0002626600000000, -0.0001182600000000 ] - [ 0.0004697800000000, -0.0002827000000000, 0.0027767000000000 ] - [ 0.0002732100000000, 0.0000369100000000, 0.0012217200000000 ] - [ 0.0021472100000000, -0.0044358000000000, 0.0091966200000000 ] - [ -0.0001768100000000, 0.0003327700000000, 0.0007258400000000 ] - [ -0.0112234900000000, 0.0169372400000000, 0.0191583800000000 ] - [ -0.0001774800000000, -0.0002443200000000, 0.0004943000000000 ] - [ -0.0005862800000000, -0.0002894700000000, -0.0004996400000000 ] - [ -0.0002141800000000, 0.0001470700000000, -0.0006102800000000 ] - [ -0.0000051800000000, 0.0001074400000000, -0.0006399100000000 ] - [ -0.0001636600000000, -0.0000621400000000, -0.0005874100000000 ] - [ 0.0009717900000000, 0.0012692700000000, -0.0039840000000000 ] - [ 0.0000840100000000, 0.0000056500000000, -0.0012278600000000 ] - [ -0.0001378300000000, -0.0001729200000000, 0.0018005000000000 ] - [ -0.0002670500000000, 0.0006027400000000, 0.0004173300000000 ] - [ -0.0010753000000000, -0.0018445600000000, -0.0030055500000000 ] - [ 0.0000931600000000, 0.0002980000000000, -0.0011378900000000 ] - [ 0.0038960000000000, 0.0010850400000000, 0.0038603900000000 ] - [ 0.0006653600000000, -0.0006851400000000, 0.0006571000000000 ] - [ 0.0012003400000000, 0.0003663600000000, 0.0000285100000000 ] - [ -0.0001361500000000, -0.0002520800000000, 0.0000898300000000 ] - [ -0.0005939600000000, 0.0000849400000000, -0.0005134800000000 ] - [ -0.0002145500000000, 0.0000004300000000, -0.0003538100000000 ] - [ -0.0270538800000000, 0.0502138600000000, 0.0676855200000000 ] - [ 0.0000979300000000, 0.0004646000000000, 0.0004674600000000 ] - [ -0.0000682200000000, 0.0000797000000000, -0.0077906400000000 ] - [ -0.0002758800000000, -0.0003103900000000, -0.0003438500000000 ] - [ 0.0029724100000000, -0.0039896200000000, 0.0022674900000000 ] - [ 0.0010283500000000, 0.0015545200000000, 0.0012650200000000 ] - [ -0.0019006800000000, 0.0024447500000000, -0.0020292300000000 ] - [ -0.0003637200000000, -0.0006978400000000, -0.0005411400000000 ] - [ -0.0005497200000000, -0.0005587900000000, 0.0004746600000000 ] - [ 0.0002441200000000, 0.0001394000000000, -0.0000942200000000 ] - [ -0.0000543500000000, 0.0000594600000000, -0.0011182900000000 ] - [ 0.0003022800000000, -0.0001186600000000, -0.0005714100000000 ] - [ -0.0001404000000000, 0.0009231300000000, -0.0013066900000000 ] - [ 0.0000653100000000, -0.0003899900000000, -0.0006484900000000 ] - [ 0.0014230200000000, 0.0000342000000000, 0.0006166300000000 ] - [ 0.0002476400000000, -0.0000138500000000, 0.0000264600000000 ] - [ 0.0006408600000000, 0.0018287400000000, 0.0090762900000000 ] - [ -0.0002334500000000, -0.0002504100000000, 0.0008272600000000 ] - [ -0.0036317100000000, -0.0014034300000000, -0.0043407100000000 ] - [ 0.0000996900000000, 0.0003757100000000, -0.0001476000000000 ] - [ 0.0008687000000000, -0.0032653400000000, 0.0095986600000000 ] - [ -0.0006682700000000, -0.0008434000000000, 0.0008953000000000 ] - [ 0.0002869500000000, -0.0011242900000000, -0.0025708800000000 ] - [ -0.0004956000000000, 0.0003827400000000, -0.0004984900000000 ] - [ 0.0015364500000000, -0.0010819400000000, 0.0081719600000000 ] - [ -0.0000243700000000, -0.0001204400000000, 0.0003130300000000 ] - [ 0.0029541200000000, 0.0025968800000000, -0.0050324900000000 ] - [ -0.0000244900000000, -0.0003734500000000, -0.0003599600000000 ] - [ -0.0015393700000000, -0.0004109600000000, 0.0021035400000000 ] - [ -0.0000198400000000, 0.0000191800000000, 0.0003318900000000 ] - [ 0.0008239000000000, 0.0003152200000000, -0.0019725300000000 ] - [ 0.0000976000000000, 0.0001042000000000, -0.0003781200000000 ] - [ -0.0010226300000000, 0.0020324400000000, 0.0017282300000000 ] - [ -0.0002082500000000, -0.0019971500000000, 0.0009832700000000 ] - [ 0.0019189800000000, -0.0029937600000000, -0.0027890700000000 ] - [ 0.0002973400000000, 0.0009014200000000, -0.0014160300000000 ] - [ -0.0003281100000000, 0.0002133300000000, 0.0010327100000000 ] - [ -0.0003673700000000, 0.0001847900000000, 0.0008957200000000 ] - [ 0.0004981700000000, 0.0001153200000000, -0.0010593900000000 ] - [ 0.0001010800000000, -0.0003870200000000, -0.0008484300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0332659400000000, 0.0562209300000000, 0.1007851400000000 ] - [ 0.0003064900000000, 0.0001917000000000, -0.0000498100000000 ] - [ 0.0003926400000000, 0.0002452600000000, -0.0036802300000000 ] - [ 0.0003579700000000, 0.0001417800000000, -0.0006294800000000 ] - [ 0.0041202900000000, -0.0031408300000000, -0.0035658200000000 ] - [ -0.0004262600000000, 0.0005739900000000, -0.0003291400000000 ] - [ -0.0045683300000000, 0.0024210500000000, -0.0035823200000000 ] - [ -0.0005662700000000, -0.0003993600000000, -0.0003246400000000 ] - [ -0.0009200800000000, -0.0008904200000000, 0.0001585300000000 ] - [ -0.0004070000000000, 0.0005997000000000, 0.0001535300000000 ] - [ 0.0005926400000000, 0.0007749900000000, 0.0007706300000000 ] - [ 0.0003388600000000, -0.0003810800000000, 0.0007757000000000 ] - [ 0.0009702600000000, 0.0002190000000000, 0.0007022000000000 ] - [ 0.0003504100000000, -0.0004659900000000, 0.0006916900000000 ] - [ 0.0004318200000000, -0.0000869000000000, -0.0000563900000000 ] - [ 0.0004101500000000, -0.0001854900000000, -0.0000198300000000 ] - [ -0.0032632400000000, -0.0013195000000000, -0.0026848400000000 ] - [ -0.0003490700000000, -0.0001826800000000, 0.0001342500000000 ] - [ 0.0009860300000000, 0.0002380800000000, 0.0009016400000000 ] - [ -0.0001880300000000, -0.0005225800000000, 0.0003563900000000 ] - [ 0.0005925800000000, 0.0001444900000000, 0.0009939200000000 ] - [ 0.0005115200000000, 0.0001094100000000, 0.0005016700000000 ] - [ 0.0003925800000000, 0.0003436100000000, -0.0004078800000000 ] - [ 0.0004678100000000, 0.0000810300000000, 0.0001428200000000 ] - [ 0.0010994000000000, 0.0004651900000000, 0.0093100800000000 ] - [ 0.0010041000000000, 0.0006926100000000, 0.0012283300000000 ] - [ 0.0004712600000000, 0.0001229900000000, -0.0035931000000000 ] - [ 0.0003746200000000, -0.0004875200000000, -0.0010116400000000 ] - [ -0.0001183200000000, -0.0013282600000000, -0.0003940500000000 ] - [ 0.0005883800000000, 0.0038252300000000, -0.0011888200000000 ] - [ -0.0014416300000000, 0.0014633400000000, -0.0011839200000000 ] - [ -0.0013424100000000, -0.0009060800000000, -0.0003869200000000 ] - [ -0.0003948700000000, -0.0023445400000000, -0.0021665600000000 ] - [ 0.0005724000000000, 0.0002676000000000, 0.0003160100000000 ] - [ 0.0047292300000000, 0.0041242900000000, -0.0011408300000000 ] - [ 0.0010284400000000, -0.0009449000000000, 0.0008921400000000 ] - [ 0.0013620800000000, 0.0001601100000000, 0.0024605000000000 ] - [ -0.0008209500000000, -0.0000477600000000, 0.0007336400000000 ] - [ -0.0016462100000000, -0.0000198500000000, -0.0006426700000000 ] - [ -0.0008935300000000, 0.0000202600000000, 0.0000925500000000 ] - [ -0.0014503900000000, 0.0005518700000000, 0.0097956900000000 ] - [ -0.0005810500000000, -0.0001482300000000, -0.0000122300000000 ] - [ -0.0010761900000000, 0.0001051500000000, -0.0040345400000000 ] - [ -0.0007905000000000, 0.0000039200000000, -0.0009316600000000 ] - [ 0.0017958200000000, -0.0008387600000000, -0.0004271400000000 ] - [ 0.0013502800000000, 0.0003582200000000, -0.0004609700000000 ] - [ -0.0004032400000000, 0.0005224700000000, -0.0002446400000000 ] - [ 0.0006118900000000, -0.0001119200000000, -0.0003391400000000 ] - [ 0.0004129800000000, -0.0009113900000000, 0.0031109300000000 ] - [ 0.0001861600000000, 0.0002654200000000, 0.0012980900000000 ] - [ -0.0001270400000000, 0.0002864700000000, -0.0015848600000000 ] - [ 0.0000706900000000, -0.0000387000000000, -0.0000270100000000 ] - [ -0.0024591000000000, 0.0043761400000000, -0.0079363300000000 ] - [ -0.0001657900000000, -0.0003286700000000, 0.0004584400000000 ] - [ 0.0110345700000000, -0.0171940200000000, -0.0182239900000000 ] - [ -0.0001665700000000, 0.0002469900000000, 0.0006961700000000 ] - [ 0.0002400100000000, 0.0002855100000000, -0.0006977100000000 ] - [ -0.0001318000000000, -0.0001443100000000, -0.0005834400000000 ] - [ -0.0003455800000000, -0.0001096900000000, -0.0005408300000000 ] - [ -0.0001790100000000, 0.0000635400000000, -0.0005990000000000 ] - [ -0.0006354900000000, -0.0012743200000000, 0.0027823700000000 ] - [ 0.0002536600000000, 0.0000059400000000, 0.0000373800000000 ] - [ 0.0004844500000000, 0.0001761900000000, -0.0029761300000000 ] - [ 0.0006148500000000, -0.0006075400000000, -0.0016111100000000 ] - [ 0.0013649800000000, 0.0018313400000000, 0.0027309500000000 ] - [ 0.0002116300000000, -0.0003024100000000, 0.0008771700000000 ] - [ -0.0035942800000000, -0.0010723900000000, -0.0041363900000000 ] - [ -0.0003607500000000, 0.0006779100000000, -0.0009374700000000 ] - [ -0.0015000200000000, -0.0003617200000000, -0.0002787000000000 ] - [ -0.0001653000000000, 0.0002534600000000, -0.0003551500000000 ] - [ 0.0002954700000000, -0.0000806200000000, 0.0002349900000000 ] - [ -0.0000895800000000, -0.0000039000000000, 0.0000903800000000 ] - [ 0.0276387700000000, -0.0517949300000000, -0.0674646600000000 ] - [ -0.0003955700000000, -0.0004714400000000, -0.0002054300000000 ] - [ -0.0002339400000000, -0.0000751200000000, 0.0080339700000000 ] - [ -0.0000246200000000, 0.0003059500000000, 0.0006069500000000 ] - [ -0.0026549700000000, 0.0039688200000000, -0.0019833600000000 ] - [ -0.0007244700000000, -0.0015491800000000, -0.0009857700000000 ] - [ 0.0021986700000000, -0.0024538900000000, 0.0022976600000000 ] - [ 0.0006626800000000, 0.0006982900000000, 0.0007976900000000 ] - [ 0.0004189500000000, 0.0005566600000000, -0.0010985800000000 ] - [ -0.0003682000000000, -0.0001454700000000, -0.0005335900000000 ] - [ -0.0000741200000000, -0.0000591200000000, 0.0004838200000000 ] - [ -0.0004300900000000, 0.0001189700000000, -0.0000632600000000 ] - [ 0.0002642100000000, -0.0009141500000000, 0.0006769200000000 ] - [ 0.0000627100000000, 0.0003864800000000, 0.0000158300000000 ] - [ -0.0012650600000000, -0.0000281800000000, -0.0012705100000000 ] - [ -0.0001169100000000, 0.0000104500000000, -0.0006579800000000 ] - [ -0.0007830500000000, -0.0020642500000000, -0.0081265200000000 ] - [ 0.0003621700000000, 0.0002455400000000, -0.0001946100000000 ] - [ 0.0037803600000000, 0.0014136000000000, 0.0049775800000000 ] - [ 0.0000313500000000, -0.0003798600000000, 0.0007762600000000 ] - [ -0.0010712700000000, 0.0034585700000000, -0.0089880300000000 ] - [ 0.0005255500000000, 0.0008165100000000, -0.0002853800000000 ] - [ -0.0004096400000000, 0.0011102900000000, 0.0031899300000000 ] - [ 0.0003645100000000, -0.0003761800000000, 0.0011311200000000 ] - [ -0.0011251200000000, 0.0011811900000000, -0.0078502800000000 ] - [ 0.0000250400000000, 0.0001105200000000, -0.0003095100000000 ] - [ -0.0029701200000000, -0.0026098500000000, 0.0050346100000000 ] - [ 0.0000237700000000, 0.0003710700000000, 0.0003543300000000 ] - [ 0.0015317900000000, 0.0004187100000000, -0.0021142500000000 ] - [ 0.0000184000000000, -0.0000238400000000, -0.0003330400000000 ] - [ -0.0008169600000000, -0.0003146200000000, 0.0019658700000000 ] - [ -0.0000975900000000, -0.0001050200000000, 0.0003764700000000 ] - [ 0.0010286100000000, -0.0020418500000000, -0.0016703400000000 ] - [ 0.0002041000000000, 0.0019873800000000, -0.0009759800000000 ] - [ -0.0019268700000000, 0.0030074800000000, 0.0027781400000000 ] - [ -0.0002972400000000, -0.0009060700000000, 0.0014122200000000 ] - [ 0.0003249500000000, -0.0002146900000000, -0.0010381900000000 ] - [ 0.0003668400000000, -0.0001858100000000, -0.0008988400000000 ] - [ -0.0004933300000000, -0.0001108500000000, 0.0010577400000000 ] - [ -0.0000998100000000, 0.0003830500000000, 0.0008444000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009586700000000, 0.0017068600000000, 0.0008831500000000 ] - [ -0.0000677200000000, -0.0003048000000000, -0.0000874600000000 ] - [ -0.0013236700000000, 0.0061119200000000, -0.0042400000000000 ] - [ -0.0002025100000000, -0.0011486200000000, -0.0005511000000000 ] - [ 0.0058592700000000, 0.0021498800000000, 0.0018331000000000 ] - [ 0.0000740700000000, -0.0005368900000000, -0.0003382300000000 ] - [ 0.0000686500000000, 0.0001884700000000, -0.0011559600000000 ] - [ -0.0000997700000000, -0.0004485000000000, -0.0004072800000000 ] - [ 0.0258215200000000, 0.0190399700000000, 0.0008995900000000 ] - [ -0.0010474900000000, -0.0005885400000000, 0.0000928500000000 ] - [ -0.0006704000000000, 0.0007558800000000, 0.0006037800000000 ] - [ -0.0006710900000000, 0.0000163900000000, 0.0003088200000000 ] - [ 0.0008211500000000, -0.0006230500000000, 0.0001262900000000 ] - [ 0.0021764500000000, 0.0011050200000000, -0.0008896600000000 ] - [ 0.0012645700000000, -0.0006995000000000, 0.0008725500000000 ] - [ 0.0025862900000000, 0.0006586100000000, 0.0013202700000000 ] - [ 0.0258215200000000, -0.0190399700000000, 0.0008995900000000 ] - [ -0.0010474900000000, 0.0005885400000000, 0.0000928500000000 ] - [ -0.0006704000000000, -0.0007558800000000, 0.0006037800000000 ] - [ -0.0006710900000000, -0.0000163900000000, 0.0003088200000000 ] - [ 0.0021764500000000, -0.0011050200000000, -0.0008896600000000 ] - [ 0.0008211500000000, 0.0006230500000000, 0.0001262900000000 ] - [ 0.0025862900000000, -0.0006586100000000, 0.0013202700000000 ] - [ 0.0012645700000000, 0.0006995000000000, 0.0008725500000000 ] - [ -0.0000677200000000, 0.0003048000000000, -0.0000874600000000 ] - [ -0.0009586700000000, -0.0017068600000000, 0.0008831500000000 ] - [ -0.0002025100000000, 0.0011486200000000, -0.0005511000000000 ] - [ -0.0013236700000000, -0.0061119200000000, -0.0042400000000000 ] - [ 0.0058592700000000, -0.0021498800000000, 0.0018331000000000 ] - [ 0.0000740700000000, 0.0005368900000000, -0.0003382300000000 ] - [ 0.0000686500000000, -0.0001884700000000, -0.0011559600000000 ] - [ -0.0000997700000000, 0.0004485000000000, -0.0004072800000000 ] - [ -0.2781009500000000, 0.0000000000000000, -0.0492965300000000 ] - [ -0.0000277200000000, 0.0000000000000000, 0.0004395900000000 ] - [ -0.0011103900000000, 0.0000000000000000, 0.0005466300000000 ] - [ 0.0003965000000000, 0.0000000000000000, 0.0004548500000000 ] - [ 0.0007015800000000, 0.0002634000000000, 0.0004976400000000 ] - [ 0.0007015800000000, -0.0002634000000000, 0.0004976400000000 ] - [ 0.0006967900000000, 0.0003143600000000, 0.0001804200000000 ] - [ 0.0006967900000000, -0.0003143600000000, 0.0001804200000000 ] - [ -0.0017411600000000, -0.0003626200000000, -0.0008332100000000 ] - [ -0.0017411600000000, 0.0003626200000000, -0.0008332100000000 ] - [ -0.0039401100000000, -0.0005540100000000, -0.0001424800000000 ] - [ -0.0039401100000000, 0.0005540100000000, -0.0001424800000000 ] - [ 0.0066292700000000, 0.0000000000000000, -0.0006163100000000 ] - [ 0.0013629400000000, 0.0000000000000000, -0.0004633300000000 ] - [ 0.0029718200000000, 0.0000000000000000, -0.0012293300000000 ] - [ 0.0012200700000000, 0.0000000000000000, -0.0003824600000000 ] - [ 0.0019214500000000, 0.0000000000000000, 0.0024187700000000 ] - [ 0.0004761700000000, 0.0000000000000000, 0.0007056200000000 ] - [ 0.0060889100000000, 0.0000000000000000, -0.0034264700000000 ] - [ 0.0005535700000000, 0.0000000000000000, 0.0006701000000000 ] - [ -0.0024420000000000, 0.0022682800000000, 0.0011129000000000 ] - [ -0.0024420000000000, -0.0022682800000000, 0.0011129000000000 ] - [ -0.0010862700000000, 0.0000359600000000, 0.0008173300000000 ] - [ -0.0010862700000000, -0.0000359600000000, 0.0008173300000000 ] - [ 0.0018547000000000, -0.0005431100000000, -0.0006950200000000 ] - [ 0.0018547000000000, 0.0005431100000000, -0.0006950200000000 ] - [ 0.0005004000000000, -0.0001093300000000, -0.0002772300000000 ] - [ 0.0005004000000000, 0.0001093300000000, -0.0002772300000000 ] - [ -0.0016319700000000, 0.0000000000000000, -0.0038557100000000 ] - [ -0.0001764600000000, 0.0000000000000000, -0.0005423300000000 ] - [ 0.0021490000000000, 0.0000000000000000, 0.0134419400000000 ] - [ -0.0002587300000000, 0.0000000000000000, -0.0003642100000000 ] - [ 0.1751635200000000, 0.0000000000000000, 0.0548135700000000 ] - [ 0.0013602500000000, 0.0000000000000000, -0.0005138400000000 ] - [ 0.0014279400000000, 0.0000000000000000, 0.0008568100000000 ] - [ 0.0006073000000000, 0.0000000000000000, -0.0002196900000000 ] - [ -0.0023262000000000, 0.0011284700000000, 0.0004218200000000 ] - [ -0.0023262000000000, -0.0011284700000000, 0.0004218200000000 ] - [ -0.0019510200000000, 0.0006961100000000, -0.0005743000000000 ] - [ -0.0019510200000000, -0.0006961100000000, -0.0005743000000000 ] - [ 0.0016372300000000, -0.0008959700000000, -0.0001624100000000 ] - [ 0.0016372300000000, 0.0008959700000000, -0.0001624100000000 ] - [ 0.0041958800000000, -0.0041115800000000, 0.0004683500000000 ] - [ 0.0041958800000000, 0.0041115800000000, 0.0004683500000000 ] - [ -0.0073210800000000, 0.0000000000000000, -0.0029847600000000 ] - [ -0.0006151100000000, 0.0000000000000000, -0.0000511000000000 ] - [ -0.0010641600000000, 0.0000000000000000, 0.0040946800000000 ] - [ -0.0004379000000000, 0.0000000000000000, 0.0000136600000000 ] - [ -0.0059913800000000, 0.0000000000000000, 0.0052028300000000 ] - [ -0.0002067100000000, 0.0000000000000000, -0.0001507600000000 ] - [ -0.0034917600000000, 0.0000000000000000, -0.0026562200000000 ] - [ -0.0000497400000000, 0.0000000000000000, -0.0005348700000000 ] - [ -0.0008612400000000, 0.0054074500000000, -0.0027575000000000 ] - [ -0.0008612400000000, -0.0054074500000000, -0.0027575000000000 ] - [ 0.0002024000000000, 0.0007684800000000, -0.0000218300000000 ] - [ 0.0002024000000000, -0.0007684800000000, -0.0000218300000000 ] - [ -0.0005343600000000, -0.0026342400000000, -0.0008798000000000 ] - [ -0.0005343600000000, 0.0026342400000000, -0.0008798000000000 ] - [ -0.0006568900000000, -0.0012366800000000, 0.0011598300000000 ] - [ -0.0006568900000000, 0.0012366800000000, 0.0011598300000000 ] - [ 0.0004916300000000, 0.0000000000000000, -0.0017384100000000 ] - [ -0.0000450100000000, 0.0000000000000000, 0.0002467600000000 ] - [ 0.0209449300000000, 0.0000000000000000, -0.0080394900000000 ] - [ -0.0001441900000000, 0.0000000000000000, 0.0002164700000000 ] - [ 0.0123022500000000, -0.0029268500000000, -0.0011418700000000 ] - [ 0.0010819400000000, 0.0000992500000000, -0.0000649400000000 ] - [ 0.0039244000000000, 0.0022217000000000, -0.0003271000000000 ] - [ 0.0007110600000000, 0.0000041500000000, 0.0000109500000000 ] - [ -0.0015364500000000, -0.0007039100000000, 0.0001413700000000 ] - [ -0.0005124300000000, -0.0000486000000000, 0.0000413200000000 ] - [ -0.0045257900000000, -0.0014711500000000, 0.0002537300000000 ] - [ -0.0008713500000000, -0.0000744200000000, -0.0000269200000000 ] - [ 0.0010819400000000, -0.0000992500000000, -0.0000649400000000 ] - [ 0.0123022500000000, 0.0029268500000000, -0.0011418700000000 ] - [ 0.0007110600000000, -0.0000041500000000, 0.0000109500000000 ] - [ 0.0039244000000000, -0.0022217000000000, -0.0003271000000000 ] - [ -0.0005124300000000, 0.0000486000000000, 0.0000413200000000 ] - [ -0.0015364500000000, 0.0007039100000000, 0.0001413700000000 ] - [ -0.0008713500000000, 0.0000744200000000, -0.0000269200000000 ] - [ -0.0045257900000000, 0.0014711500000000, 0.0002537300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018164400000000, -0.0013681900000000, -0.0015182600000000 ] - [ 0.0009048200000000, 0.0006519900000000, -0.0005489900000000 ] - [ 0.0021956000000000, -0.0057881600000000, 0.0036037000000000 ] - [ 0.0010369000000000, 0.0014950100000000, -0.0000924000000000 ] - [ -0.0067306400000000, -0.0025262000000000, -0.0024970500000000 ] - [ -0.0008980200000000, 0.0001905000000000, -0.0002974900000000 ] - [ -0.0008871300000000, -0.0005480800000000, 0.0005303500000000 ] - [ -0.0007242500000000, 0.0001016600000000, -0.0002273900000000 ] - [ -0.0262655000000000, -0.0183661200000000, -0.0002249100000000 ] - [ 0.0002146600000000, 0.0009346200000000, 0.0005382500000000 ] - [ -0.0001654800000000, -0.0004184200000000, 0.0000421100000000 ] - [ -0.0001601100000000, 0.0003317400000000, 0.0003300800000000 ] - [ 0.0000007500000000, 0.0002689000000000, 0.0005025800000000 ] - [ -0.0013504600000000, -0.0014443400000000, 0.0015212700000000 ] - [ -0.0004351900000000, 0.0003530200000000, -0.0002319100000000 ] - [ -0.0017656100000000, -0.0010026700000000, -0.0006750400000000 ] - [ -0.0262655000000000, 0.0183661200000000, -0.0002249100000000 ] - [ 0.0002146600000000, -0.0009346200000000, 0.0005382500000000 ] - [ -0.0001654800000000, 0.0004184200000000, 0.0000421100000000 ] - [ -0.0001601100000000, -0.0003317400000000, 0.0003300800000000 ] - [ -0.0013504600000000, 0.0014443400000000, 0.0015212700000000 ] - [ 0.0000007500000000, -0.0002689000000000, 0.0005025800000000 ] - [ -0.0017656100000000, 0.0010026700000000, -0.0006750400000000 ] - [ -0.0004351900000000, -0.0003530200000000, -0.0002319100000000 ] - [ 0.0009048200000000, -0.0006519900000000, -0.0005489900000000 ] - [ 0.0018164400000000, 0.0013681900000000, -0.0015182600000000 ] - [ 0.0010369000000000, -0.0014950100000000, -0.0000924000000000 ] - [ 0.0021956000000000, 0.0057881600000000, 0.0036037000000000 ] - [ -0.0067306400000000, 0.0025262000000000, -0.0024970500000000 ] - [ -0.0008980200000000, -0.0001905000000000, -0.0002974900000000 ] - [ -0.0008871300000000, 0.0005480800000000, 0.0005303500000000 ] - [ -0.0007242500000000, -0.0001016600000000, -0.0002273900000000 ] - [ 0.2698239700000000, 0.0000000000000000, 0.0437088400000000 ] - [ 0.0016196000000000, 0.0000000000000000, 0.0004228100000000 ] - [ 0.0027143200000000, 0.0000000000000000, 0.0003267900000000 ] - [ 0.0011841800000000, 0.0000000000000000, 0.0004059300000000 ] - [ -0.0022914300000000, -0.0002675800000000, 0.0003647300000000 ] - [ -0.0022914300000000, 0.0002675800000000, 0.0003647300000000 ] - [ -0.0022912800000000, -0.0003212500000000, 0.0006921000000000 ] - [ -0.0022912800000000, 0.0003212500000000, 0.0006921000000000 ] - [ 0.0001581300000000, 0.0004054000000000, 0.0000081400000000 ] - [ 0.0001581300000000, -0.0004054000000000, 0.0000081400000000 ] - [ 0.0023562900000000, 0.0005563500000000, -0.0007234100000000 ] - [ 0.0023562900000000, -0.0005563500000000, -0.0007234100000000 ] - [ -0.0050660400000000, 0.0000000000000000, -0.0002527600000000 ] - [ 0.0002200100000000, 0.0000000000000000, -0.0004023600000000 ] - [ -0.0013981300000000, 0.0000000000000000, 0.0003747900000000 ] - [ 0.0003669500000000, 0.0000000000000000, -0.0004820700000000 ] - [ -0.0015774200000000, 0.0000000000000000, -0.0012430300000000 ] - [ -0.0001258500000000, 0.0000000000000000, 0.0004868800000000 ] - [ -0.0058035400000000, 0.0000000000000000, 0.0046966300000000 ] - [ -0.0002027400000000, 0.0000000000000000, 0.0005234700000000 ] - [ 0.0021176300000000, -0.0022465400000000, 0.0000612200000000 ] - [ 0.0021176300000000, 0.0022465400000000, 0.0000612200000000 ] - [ 0.0007459700000000, -0.0000352700000000, 0.0003940200000000 ] - [ 0.0007459700000000, 0.0000352700000000, 0.0003940200000000 ] - [ -0.0022020000000000, 0.0005344500000000, -0.0005005900000000 ] - [ -0.0022020000000000, -0.0005344500000000, -0.0005005900000000 ] - [ -0.0008514900000000, 0.0001071200000000, -0.0009069000000000 ] - [ -0.0008514900000000, -0.0001071200000000, -0.0009069000000000 ] - [ 0.0019433600000000, 0.0000000000000000, 0.0026952600000000 ] - [ 0.0005218300000000, 0.0000000000000000, -0.0006599400000000 ] - [ -0.0018815800000000, 0.0000000000000000, -0.0146121100000000 ] - [ 0.0006049900000000, 0.0000000000000000, -0.0008311500000000 ] - [ -0.1642186900000000, 0.0000000000000000, -0.0497810400000000 ] - [ -0.0010454800000000, 0.0000000000000000, 0.0002445700000000 ] - [ -0.0011268100000000, 0.0000000000000000, -0.0011592300000000 ] - [ -0.0003005700000000, 0.0000000000000000, -0.0000499900000000 ] - [ 0.0020280100000000, -0.0011227500000000, -0.0006752400000000 ] - [ 0.0020280100000000, 0.0011227500000000, -0.0006752400000000 ] - [ 0.0016498500000000, -0.0006923900000000, 0.0003064900000000 ] - [ 0.0016498500000000, 0.0006923900000000, 0.0003064900000000 ] - [ -0.0019679100000000, 0.0008910500000000, 0.0004132800000000 ] - [ -0.0019679100000000, -0.0008910500000000, 0.0004132800000000 ] - [ -0.0045157300000000, 0.0041053300000000, -0.0001765500000000 ] - [ -0.0045157300000000, -0.0041053300000000, -0.0001765500000000 ] - [ 0.0076691600000000, 0.0000000000000000, 0.0032829300000000 ] - [ 0.0009174500000000, 0.0000000000000000, 0.0003193300000000 ] - [ 0.0013702000000000, 0.0000000000000000, -0.0038787100000000 ] - [ 0.0007429100000000, 0.0000000000000000, 0.0002490100000000 ] - [ 0.0058813500000000, 0.0000000000000000, -0.0058110300000000 ] - [ 0.0000807800000000, 0.0000000000000000, -0.0004777400000000 ] - [ 0.0033875800000000, 0.0000000000000000, 0.0020233700000000 ] - [ -0.0000772400000000, 0.0000000000000000, -0.0000993700000000 ] - [ 0.0010042900000000, -0.0053985100000000, 0.0021169700000000 ] - [ 0.0010042900000000, 0.0053985100000000, 0.0021169700000000 ] - [ -0.0000521300000000, -0.0007715200000000, -0.0006126400000000 ] - [ -0.0000521300000000, 0.0007715200000000, -0.0006126400000000 ] - [ 0.0006475900000000, 0.0026549000000000, 0.0015190900000000 ] - [ 0.0006475900000000, -0.0026549000000000, 0.0015190900000000 ] - [ 0.0007809800000000, 0.0012441400000000, -0.0005318800000000 ] - [ 0.0007809800000000, -0.0012441400000000, -0.0005318800000000 ] - [ -0.0006426400000000, 0.0000000000000000, 0.0023751100000000 ] - [ -0.0000938500000000, 0.0000000000000000, 0.0003820300000000 ] - [ -0.0224546400000000, 0.0000000000000000, 0.0095259000000000 ] - [ 0.0000076100000000, 0.0000000000000000, 0.0004145800000000 ] - [ -0.0123699800000000, 0.0029388400000000, 0.0011596900000000 ] - [ -0.0010788700000000, -0.0000863600000000, 0.0000696600000000 ] - [ -0.0039363000000000, -0.0022343400000000, 0.0003357900000000 ] - [ -0.0007106000000000, -0.0000032600000000, -0.0000139100000000 ] - [ 0.0015425500000000, 0.0007079400000000, -0.0001383300000000 ] - [ 0.0005141200000000, 0.0000439200000000, -0.0000406600000000 ] - [ 0.0045450600000000, 0.0014905100000000, -0.0002600200000000 ] - [ 0.0008699400000000, 0.0000687600000000, 0.0000251600000000 ] - [ -0.0010788700000000, 0.0000863600000000, 0.0000696600000000 ] - [ -0.0123699800000000, -0.0029388400000000, 0.0011596900000000 ] - [ -0.0007106000000000, 0.0000032600000000, -0.0000139100000000 ] - [ -0.0039363000000000, 0.0022343400000000, 0.0003357900000000 ] - [ 0.0005141200000000, -0.0000439200000000, -0.0000406600000000 ] - [ 0.0015425500000000, -0.0007079400000000, -0.0001383300000000 ] - [ 0.0008699400000000, -0.0000687600000000, 0.0000251600000000 ] - [ 0.0045450600000000, -0.0014905100000000, -0.0002600200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025157600000000, 0.0002948800000000, 0.0020252400000000 ] - [ -0.0004144600000000, 0.0016813500000000, -0.0005883500000000 ] - [ 0.0031393200000000, 0.0019719200000000, -0.0044189500000000 ] - [ -0.0001254400000000, 0.0022100300000000, 0.0006281500000000 ] - [ 0.0013097700000000, -0.0020074500000000, -0.0001544500000000 ] - [ -0.0008716700000000, 0.0011906100000000, -0.0003694900000000 ] - [ -0.0000103100000000, -0.0013254000000000, -0.0003404100000000 ] - [ -0.0007013900000000, 0.0009046400000000, -0.0003011000000000 ] - [ 0.0240071000000000, 0.0013695500000000, 0.0008167700000000 ] - [ -0.0004909300000000, 0.0021506000000000, 0.0001710200000000 ] - [ -0.0003102900000000, -0.0010950400000000, 0.0004192900000000 ] - [ -0.0005626000000000, 0.0014019800000000, 0.0003189600000000 ] - [ 0.0002999100000000, 0.0004733700000000, 0.0004341400000000 ] - [ 0.0009641500000000, -0.0007132200000000, -0.0001977400000000 ] - [ 0.0001410700000000, 0.0005162200000000, -0.0000390900000000 ] - [ 0.0008694100000000, -0.0003994200000000, 0.0011586500000000 ] - [ -0.0247164000000000, 0.0010991800000000, -0.0001827100000000 ] - [ -0.0003369500000000, 0.0018036300000000, 0.0004705100000000 ] - [ -0.0005224600000000, -0.0014308600000000, 0.0002097600000000 ] - [ -0.0002681000000000, 0.0010585100000000, 0.0003178600000000 ] - [ -0.0001322000000000, -0.0003644800000000, 0.0008412400000000 ] - [ 0.0005344500000000, 0.0008176500000000, 0.0002046500000000 ] - [ -0.0000438200000000, -0.0000445000000000, -0.0005230500000000 ] - [ 0.0006929100000000, 0.0008516100000000, 0.0006787500000000 ] - [ 0.0012423100000000, 0.0013318900000000, -0.0000531300000000 ] - [ -0.0016969100000000, -0.0000489900000000, -0.0026779000000000 ] - [ 0.0009599900000000, 0.0018706400000000, -0.0012613800000000 ] - [ -0.0023205800000000, 0.0016167400000000, 0.0038040500000000 ] - [ -0.0021438300000000, -0.0016737200000000, -0.0004770300000000 ] - [ 0.0000326500000000, 0.0015306100000000, -0.0002716500000000 ] - [ -0.0008275200000000, -0.0009851300000000, -0.0003037400000000 ] - [ -0.0001343900000000, 0.0012481400000000, -0.0003413700000000 ] - [ 0.0008601300000000, -0.0901335000000000, 0.0014397800000000 ] - [ 0.0008016300000000, 0.0019987800000000, 0.0004365800000000 ] - [ 0.0008032400000000, -0.0014245000000000, 0.0004288300000000 ] - [ 0.0007996800000000, 0.0012330300000000, 0.0004323600000000 ] - [ -0.0004861400000000, 0.0001304700000000, 0.0008189400000000 ] - [ -0.0011201600000000, 0.0001283000000000, 0.0000517300000000 ] - [ -0.0005344500000000, 0.0001314200000000, 0.0004470900000000 ] - [ -0.0010714200000000, 0.0001271200000000, 0.0004237400000000 ] - [ -0.0011796400000000, 0.0044144100000000, 0.0037324700000000 ] - [ -0.0004135800000000, 0.0044555100000000, -0.0046363100000000 ] - [ -0.0013495900000000, 0.0010787000000000, -0.0021642800000000 ] - [ -0.0002390800000000, 0.0010710200000000, 0.0013029700000000 ] - [ 0.0007978100000000, -0.0016533900000000, -0.0004344700000000 ] - [ 0.0007968100000000, 0.0008370400000000, -0.0004334000000000 ] - [ 0.0007933700000000, -0.0007877600000000, -0.0004362400000000 ] - [ 0.0007998900000000, 0.0006721300000000, -0.0004356600000000 ] - [ 0.0001701900000000, -0.0010869800000000, 0.0005942800000000 ] - [ 0.0001705500000000, 0.0007502200000000, 0.0005917600000000 ] - [ 0.0001779500000000, -0.0008940200000000, 0.0005899800000000 ] - [ 0.0001706100000000, 0.0007627100000000, 0.0005930700000000 ] - [ 0.0012760900000000, 0.0055810100000000, -0.0002943700000000 ] - [ -0.0016338900000000, 0.0056334700000000, 0.0014912700000000 ] - [ -0.0000154200000000, 0.0002624100000000, 0.0013436500000000 ] - [ -0.0003282100000000, 0.0002578700000000, -0.0001666400000000 ] - [ -0.0009465500000000, 0.0005467400000000, -0.0003871400000000 ] - [ 0.0005995000000000, 0.0005428500000000, -0.0007998800000000 ] - [ -0.0003760500000000, 0.0000904200000000, -0.0007304000000000 ] - [ 0.0000329900000000, 0.0000877500000000, -0.0004578500000000 ] - [ 0.0001753000000000, -0.0051975000000000, -0.0005859200000000 ] - [ 0.0001733800000000, 0.0015871000000000, -0.0005957100000000 ] - [ 0.0001321500000000, -0.0080968900000000, -0.0006422500000000 ] - [ 0.0001738900000000, 0.0012079000000000, -0.0005943800000000 ] - [ -0.0002226800000000, 0.0440423600000000, -0.0002748700000000 ] - [ 0.0001493300000000, -0.0025146600000000, -0.0001345900000000 ] - [ 0.0001462700000000, 0.0017612200000000, -0.0001242200000000 ] - [ 0.0001481900000000, -0.0018661100000000, -0.0001275200000000 ] - [ 0.0001067200000000, -0.0005244000000000, -0.0007761100000000 ] - [ -0.0004070900000000, -0.0005146600000000, 0.0005090600000000 ] - [ -0.0000513900000000, -0.0002992600000000, 0.0001587700000000 ] - [ -0.0002464600000000, -0.0002906100000000, -0.0004134800000000 ] - [ -0.0021865500000000, -0.0013374700000000, -0.0016094600000000 ] - [ 0.0018994200000000, -0.0013444600000000, 0.0018957900000000 ] - [ -0.0006638200000000, -0.0046825200000000, 0.0045291600000000 ] - [ 0.0003697900000000, -0.0046882400000000, -0.0043172400000000 ] - [ 0.0001537200000000, 0.0033365800000000, 0.0001261100000000 ] - [ 0.0001534300000000, -0.0017057900000000, 0.0001311400000000 ] - [ 0.0001540400000000, 0.0016793400000000, 0.0001403900000000 ] - [ 0.0001519900000000, -0.0013391200000000, 0.0001284100000000 ] - [ -0.0000570000000000, 0.0056519900000000, -0.0003263400000000 ] - [ -0.0000669500000000, -0.0013217400000000, -0.0003164100000000 ] - [ -0.0000525200000000, 0.0013664900000000, -0.0003061900000000 ] - [ -0.0000667600000000, -0.0011330300000000, -0.0003144200000000 ] - [ 0.0017382200000000, -0.0030274800000000, 0.0012381400000000 ] - [ -0.0016090800000000, -0.0030039400000000, -0.0018675700000000 ] - [ 0.0012546700000000, -0.0001258600000000, -0.0011365900000000 ] - [ -0.0011338700000000, -0.0001197500000000, 0.0005123600000000 ] - [ -0.0021814200000000, -0.0009287500000000, -0.0002982600000000 ] - [ 0.0023305800000000, -0.0009274600000000, 0.0009284200000000 ] - [ -0.0011243800000000, -0.0005646200000000, 0.0010194400000000 ] - [ 0.0012589400000000, -0.0005605800000000, -0.0003845200000000 ] - [ -0.0000629700000000, 0.0027493200000000, 0.0003203200000000 ] - [ -0.0000632900000000, -0.0017238400000000, 0.0003170400000000 ] - [ -0.0000380400000000, 0.0076600900000000, 0.0002943000000000 ] - [ -0.0000636500000000, -0.0022043300000000, 0.0003140000000000 ] - [ -0.0053239100000000, 0.0166779500000000, 0.0059944500000000 ] - [ -0.0006435000000000, -0.0035001700000000, 0.0001075100000000 ] - [ 0.0010639900000000, 0.0016812500000000, 0.0019200900000000 ] - [ -0.0004146100000000, -0.0017064500000000, -0.0005443800000000 ] - [ 0.0000264000000000, 0.0007759600000000, -0.0002467900000000 ] - [ -0.0000371000000000, -0.0007525600000000, 0.0001722800000000 ] - [ 0.0004183600000000, 0.0008359300000000, 0.0002670500000000 ] - [ -0.0000900200000000, -0.0009223400000000, -0.0000120700000000 ] - [ 0.0006383600000000, -0.0034854800000000, -0.0001098400000000 ] - [ 0.0055260300000000, 0.0173383600000000, -0.0067640100000000 ] - [ 0.0004135400000000, -0.0017090100000000, 0.0005466100000000 ] - [ -0.0010791900000000, 0.0017094800000000, -0.0019027700000000 ] - [ 0.0000397400000000, -0.0007543100000000, -0.0001717100000000 ] - [ -0.0000229000000000, 0.0007788900000000, 0.0002477500000000 ] - [ 0.0000939400000000, -0.0009270500000000, 0.0000096600000000 ] - [ -0.0004160000000000, 0.0008414300000000, -0.0002699900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022593400000000, 0.0022618200000000, 0.0022776200000000 ] - [ 0.0010197300000000, -0.0009203400000000, -0.0002051400000000 ] - [ -0.0017336500000000, -0.0055477300000000, 0.0012552000000000 ] - [ 0.0004907800000000, 0.0015785400000000, -0.0007727500000000 ] - [ 0.0002975200000000, -0.0005392600000000, -0.0023528700000000 ] - [ -0.0002748000000000, -0.0002959200000000, -0.0006194900000000 ] - [ -0.0001195200000000, -0.0003652900000000, 0.0007558000000000 ] - [ -0.0003657400000000, 0.0000430300000000, 0.0000225400000000 ] - [ -0.0006090600000000, -0.0000333700000000, -0.0099129700000000 ] - [ -0.0005921700000000, 0.0000991200000000, -0.0001032000000000 ] - [ -0.0006282500000000, 0.0000252400000000, 0.0039205900000000 ] - [ -0.0005871600000000, 0.0002624400000000, 0.0008174200000000 ] - [ 0.0001994800000000, -0.0001453000000000, 0.0002259700000000 ] - [ 0.0000247500000000, -0.0001900200000000, 0.0001385600000000 ] - [ 0.0003848600000000, -0.0006391200000000, 0.0003441900000000 ] - [ 0.0011132700000000, 0.0008810600000000, 0.0003048600000000 ] - [ -0.0006090600000000, 0.0000333700000000, -0.0099129700000000 ] - [ -0.0005921700000000, -0.0000991200000000, -0.0001032000000000 ] - [ -0.0006282500000000, -0.0000252400000000, 0.0039205900000000 ] - [ -0.0005871600000000, -0.0002624400000000, 0.0008174200000000 ] - [ 0.0000247500000000, 0.0001900200000000, 0.0001385600000000 ] - [ 0.0001994800000000, 0.0001453000000000, 0.0002259700000000 ] - [ 0.0011132700000000, -0.0008810600000000, 0.0003048600000000 ] - [ 0.0003848600000000, 0.0006391200000000, 0.0003441900000000 ] - [ 0.0010197300000000, 0.0009203400000000, -0.0002051400000000 ] - [ 0.0022593400000000, -0.0022618200000000, 0.0022776200000000 ] - [ 0.0004907800000000, -0.0015785400000000, -0.0007727500000000 ] - [ -0.0017336500000000, 0.0055477300000000, 0.0012552000000000 ] - [ 0.0002975200000000, 0.0005392600000000, -0.0023528700000000 ] - [ -0.0002748000000000, 0.0002959200000000, -0.0006194900000000 ] - [ -0.0001195200000000, 0.0003652900000000, 0.0007558000000000 ] - [ -0.0003657400000000, -0.0000430300000000, 0.0000225400000000 ] - [ -0.0464977000000000, 0.0000000000000000, -0.1134279500000000 ] - [ 0.0008112600000000, 0.0000000000000000, -0.0002007500000000 ] - [ 0.0009115100000000, 0.0000000000000000, 0.0041365200000000 ] - [ 0.0008205300000000, 0.0000000000000000, 0.0009545200000000 ] - [ -0.0005475100000000, -0.0000128600000000, 0.0004716700000000 ] - [ -0.0005475100000000, 0.0000128600000000, 0.0004716700000000 ] - [ -0.0008715700000000, -0.0003828900000000, 0.0004684500000000 ] - [ -0.0008715700000000, 0.0003828900000000, 0.0004684500000000 ] - [ -0.0012159500000000, 0.0041717900000000, 0.0037715300000000 ] - [ -0.0012159500000000, -0.0041717900000000, 0.0037715300000000 ] - [ -0.0005021500000000, -0.0017335300000000, -0.0009190200000000 ] - [ -0.0005021500000000, 0.0017335300000000, -0.0009190200000000 ] - [ 0.0009699500000000, 0.0000000000000000, -0.0010154400000000 ] - [ 0.0008288700000000, 0.0000000000000000, -0.0006418100000000 ] - [ 0.0016009000000000, 0.0000000000000000, 0.0007052700000000 ] - [ 0.0007482400000000, 0.0000000000000000, -0.0002842900000000 ] - [ 0.0007855400000000, 0.0000000000000000, 0.0005500200000000 ] - [ 0.0003344200000000, 0.0000000000000000, 0.0005906100000000 ] - [ -0.0017043700000000, 0.0000000000000000, 0.0021714800000000 ] - [ 0.0001551400000000, 0.0000000000000000, 0.0006258900000000 ] - [ 0.0008570500000000, 0.0012515200000000, -0.0031828400000000 ] - [ 0.0008570500000000, -0.0012515200000000, -0.0031828400000000 ] - [ -0.0002101100000000, -0.0003780600000000, 0.0031920200000000 ] - [ -0.0002101100000000, 0.0003780600000000, 0.0031920200000000 ] - [ -0.0001076900000000, -0.0001598300000000, -0.0010962100000000 ] - [ -0.0001076900000000, 0.0001598300000000, -0.0010962100000000 ] - [ -0.0002842300000000, -0.0002190100000000, -0.0000304700000000 ] - [ -0.0002842300000000, 0.0002190100000000, -0.0000304700000000 ] - [ -0.0052132600000000, 0.0000000000000000, 0.0084450500000000 ] - [ -0.0000659100000000, 0.0000000000000000, -0.0004341700000000 ] - [ 0.0212970700000000, 0.0000000000000000, 0.0200435700000000 ] - [ 0.0002266900000000, 0.0000000000000000, -0.0007363000000000 ] - [ 0.0520263500000000, 0.0000000000000000, 0.0647684400000000 ] - [ 0.0002761500000000, 0.0000000000000000, 0.0003880100000000 ] - [ 0.0001546400000000, 0.0000000000000000, -0.0087710700000000 ] - [ 0.0002244800000000, 0.0000000000000000, -0.0007609700000000 ] - [ -0.0001013400000000, -0.0000112900000000, 0.0004574300000000 ] - [ -0.0001013400000000, 0.0000112900000000, 0.0004574300000000 ] - [ -0.0003006000000000, 0.0008828700000000, -0.0008358200000000 ] - [ -0.0003006000000000, -0.0008828700000000, -0.0008358200000000 ] - [ -0.0015345600000000, -0.0019863100000000, -0.0030217100000000 ] - [ -0.0015345600000000, 0.0019863100000000, -0.0030217100000000 ] - [ -0.0009582600000000, 0.0044118300000000, 0.0043584900000000 ] - [ -0.0009582600000000, -0.0044118300000000, 0.0043584900000000 ] - [ -0.0007610600000000, 0.0000000000000000, 0.0008080000000000 ] - [ -0.0000102200000000, 0.0000000000000000, 0.0002758900000000 ] - [ -0.0002842100000000, 0.0000000000000000, -0.0015784900000000 ] - [ 0.0002030900000000, 0.0000000000000000, -0.0000343200000000 ] - [ 0.0019093300000000, 0.0000000000000000, 0.0013443700000000 ] - [ 0.0001622200000000, 0.0000000000000000, -0.0001048100000000 ] - [ -0.0036905400000000, 0.0000000000000000, -0.0029322700000000 ] - [ 0.0001232500000000, 0.0000000000000000, -0.0005957300000000 ] - [ -0.0003095700000000, 0.0009846500000000, 0.0005391100000000 ] - [ -0.0003095700000000, -0.0009846500000000, 0.0005391100000000 ] - [ 0.0013501800000000, 0.0000476900000000, -0.0013404000000000 ] - [ 0.0013501800000000, -0.0000476900000000, -0.0013404000000000 ] - [ -0.0011840200000000, -0.0007347900000000, 0.0011377200000000 ] - [ -0.0011840200000000, 0.0007347900000000, 0.0011377200000000 ] - [ 0.0004896900000000, 0.0009241900000000, -0.0009438600000000 ] - [ 0.0004896900000000, -0.0009241900000000, -0.0009438600000000 ] - [ -0.0017841100000000, 0.0000000000000000, -0.0028390400000000 ] - [ -0.0004545600000000, 0.0000000000000000, -0.0001880800000000 ] - [ -0.0100943200000000, 0.0000000000000000, 0.0130116900000000 ] - [ -0.0000596100000000, 0.0000000000000000, 0.0008227600000000 ] - [ -0.0034365500000000, 0.0069733500000000, 0.0134116200000000 ] - [ 0.0000807300000000, 0.0012716600000000, 0.0010071100000000 ] - [ 0.0010951300000000, 0.0039554700000000, -0.0054214300000000 ] - [ -0.0001058400000000, -0.0005077500000000, -0.0008995100000000 ] - [ -0.0001433100000000, 0.0002821700000000, -0.0007468700000000 ] - [ -0.0000405400000000, -0.0000101400000000, -0.0003135800000000 ] - [ 0.0001569700000000, 0.0003270100000000, 0.0009345400000000 ] - [ -0.0000302200000000, -0.0002526400000000, 0.0003573600000000 ] - [ 0.0000807300000000, -0.0012716600000000, 0.0010071100000000 ] - [ -0.0034365500000000, -0.0069733500000000, 0.0134116200000000 ] - [ -0.0001058400000000, 0.0005077500000000, -0.0008995100000000 ] - [ 0.0010951300000000, -0.0039554700000000, -0.0054214300000000 ] - [ -0.0000405400000000, 0.0000101400000000, -0.0003135800000000 ] - [ -0.0001433100000000, -0.0002821700000000, -0.0007468700000000 ] - [ -0.0000302200000000, 0.0002526400000000, 0.0003573600000000 ] - [ 0.0001569700000000, -0.0003270100000000, 0.0009345400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014355200000000, -0.0019448600000000, -0.0029317700000000 ] - [ -0.0001926000000000, 0.0012689200000000, -0.0004308600000000 ] - [ 0.0025482100000000, 0.0058616200000000, -0.0018983500000000 ] - [ 0.0003446000000000, -0.0012397200000000, 0.0001310800000000 ] - [ -0.0011394400000000, 0.0002032700000000, 0.0017141800000000 ] - [ -0.0005582900000000, -0.0000431100000000, -0.0000177000000000 ] - [ -0.0007115500000000, 0.0000202400000000, -0.0013992400000000 ] - [ -0.0004694200000000, -0.0003782500000000, -0.0006643500000000 ] - [ -0.0004198700000000, 0.0002523600000000, 0.0105488300000000 ] - [ -0.0002369800000000, 0.0002448600000000, 0.0007445300000000 ] - [ -0.0001999800000000, 0.0003178900000000, -0.0032864200000000 ] - [ -0.0002416700000000, 0.0000742400000000, -0.0001797200000000 ] - [ 0.0006316000000000, -0.0001938000000000, 0.0004144200000000 ] - [ 0.0008085100000000, -0.0001505700000000, 0.0005160500000000 ] - [ 0.0004467800000000, 0.0003086700000000, 0.0002921200000000 ] - [ -0.0002832700000000, -0.0012168900000000, 0.0003220900000000 ] - [ -0.0004198700000000, -0.0002523600000000, 0.0105488300000000 ] - [ -0.0002369800000000, -0.0002448600000000, 0.0007445300000000 ] - [ -0.0001999800000000, -0.0003178900000000, -0.0032864200000000 ] - [ -0.0002416700000000, -0.0000742400000000, -0.0001797200000000 ] - [ 0.0008085100000000, 0.0001505700000000, 0.0005160500000000 ] - [ 0.0006316000000000, 0.0001938000000000, 0.0004144200000000 ] - [ -0.0002832700000000, 0.0012168900000000, 0.0003220900000000 ] - [ 0.0004467800000000, -0.0003086700000000, 0.0002921200000000 ] - [ -0.0001926000000000, -0.0012689200000000, -0.0004308600000000 ] - [ -0.0014355200000000, 0.0019448600000000, -0.0029317700000000 ] - [ 0.0003446000000000, 0.0012397200000000, 0.0001310800000000 ] - [ 0.0025482100000000, -0.0058616200000000, -0.0018983500000000 ] - [ -0.0011394400000000, -0.0002032700000000, 0.0017141800000000 ] - [ -0.0005582900000000, 0.0000431100000000, -0.0000177000000000 ] - [ -0.0007115500000000, -0.0000202400000000, -0.0013992400000000 ] - [ -0.0004694200000000, 0.0003782500000000, -0.0006643500000000 ] - [ 0.0464058600000000, 0.0000000000000000, 0.1148631300000000 ] - [ 0.0007931700000000, 0.0000000000000000, 0.0010749400000000 ] - [ 0.0006861600000000, 0.0000000000000000, -0.0032744700000000 ] - [ 0.0007679700000000, 0.0000000000000000, -0.0000920200000000 ] - [ -0.0010575000000000, 0.0000149100000000, 0.0004026600000000 ] - [ -0.0010575000000000, -0.0000149100000000, 0.0004026600000000 ] - [ -0.0007334800000000, 0.0003828100000000, 0.0003993300000000 ] - [ -0.0007334800000000, -0.0003828100000000, 0.0003993300000000 ] - [ -0.0003721200000000, -0.0041961800000000, -0.0046665000000000 ] - [ -0.0003721200000000, 0.0041961800000000, -0.0046665000000000 ] - [ -0.0010816100000000, 0.0017337700000000, 0.0000405900000000 ] - [ -0.0010816100000000, -0.0017337700000000, 0.0000405900000000 ] - [ 0.0006071800000000, 0.0000000000000000, 0.0001503200000000 ] - [ 0.0007605400000000, 0.0000000000000000, -0.0002236600000000 ] - [ -0.0000073600000000, 0.0000000000000000, -0.0015721900000000 ] - [ 0.0008497400000000, 0.0000000000000000, -0.0005856400000000 ] - [ -0.0004453000000000, 0.0000000000000000, 0.0006625000000000 ] - [ 0.0000125800000000, 0.0000000000000000, 0.0006047000000000 ] - [ 0.0020619100000000, 0.0000000000000000, -0.0009563900000000 ] - [ 0.0001919300000000, 0.0000000000000000, 0.0005700000000000 ] - [ -0.0012062100000000, -0.0012402900000000, 0.0043958200000000 ] - [ -0.0012062100000000, 0.0012402900000000, 0.0043958200000000 ] - [ -0.0001418400000000, 0.0003741200000000, -0.0019910700000000 ] - [ -0.0001418400000000, -0.0003741200000000, -0.0019910700000000 ] - [ -0.0002503000000000, 0.0001676900000000, -0.0000972400000000 ] - [ -0.0002503000000000, -0.0001676900000000, -0.0000972400000000 ] - [ -0.0000641700000000, 0.0002183500000000, -0.0011664800000000 ] - [ -0.0000641700000000, -0.0002183500000000, -0.0011664800000000 ] - [ 0.0056357100000000, 0.0000000000000000, -0.0097265500000000 ] - [ 0.0004184600000000, 0.0000000000000000, -0.0007664900000000 ] - [ -0.0206311900000000, 0.0000000000000000, -0.0209661400000000 ] - [ 0.0001233700000000, 0.0000000000000000, -0.0004647300000000 ] - [ -0.0499439900000000, 0.0000000000000000, -0.0649277000000000 ] - [ 0.0000243100000000, 0.0000000000000000, -0.0006508300000000 ] - [ 0.0001535600000000, 0.0000000000000000, 0.0085347100000000 ] - [ 0.0000829200000000, 0.0000000000000000, 0.0004956900000000 ] - [ -0.0001982400000000, 0.0000051100000000, -0.0007335800000000 ] - [ -0.0001982400000000, -0.0000051100000000, -0.0007335800000000 ] - [ -0.0000024200000000, -0.0008842400000000, 0.0005742600000000 ] - [ -0.0000024200000000, 0.0008842400000000, 0.0005742600000000 ] - [ 0.0012331600000000, 0.0020034700000000, 0.0032971300000000 ] - [ 0.0012331600000000, -0.0020034700000000, 0.0032971300000000 ] - [ 0.0006369900000000, -0.0044194600000000, -0.0040817700000000 ] - [ 0.0006369900000000, 0.0044194600000000, -0.0040817700000000 ] - [ 0.0010947500000000, 0.0000000000000000, -0.0005514300000000 ] - [ 0.0003209500000000, 0.0000000000000000, -0.0000110600000000 ] - [ 0.0005981400000000, 0.0000000000000000, 0.0018522100000000 ] - [ 0.0001079900000000, 0.0000000000000000, 0.0003028100000000 ] - [ -0.0020297800000000, 0.0000000000000000, -0.0020340800000000 ] - [ -0.0002960400000000, 0.0000000000000000, -0.0005294700000000 ] - [ 0.0035420200000000, 0.0000000000000000, 0.0023132800000000 ] - [ -0.0002586300000000, 0.0000000000000000, -0.0000316800000000 ] - [ 0.0004460300000000, -0.0010188800000000, -0.0011513500000000 ] - [ 0.0004460300000000, 0.0010188800000000, -0.0011513500000000 ] - [ -0.0012299400000000, -0.0000431400000000, 0.0007074500000000 ] - [ -0.0012299400000000, 0.0000431400000000, 0.0007074500000000 ] - [ 0.0013224100000000, 0.0007410200000000, -0.0005143100000000 ] - [ 0.0013224100000000, -0.0007410200000000, -0.0005143100000000 ] - [ -0.0003539200000000, -0.0009229000000000, 0.0015797100000000 ] - [ -0.0003539200000000, 0.0009229000000000, 0.0015797100000000 ] - [ 0.0016710100000000, 0.0000000000000000, 0.0034919700000000 ] - [ 0.0003215900000000, 0.0000000000000000, 0.0008213800000000 ] - [ 0.0095731400000000, 0.0000000000000000, -0.0123404400000000 ] - [ -0.0000716800000000, 0.0000000000000000, -0.0001915000000000 ] - [ 0.0035902900000000, -0.0076083200000000, -0.0138737200000000 ] - [ -0.0000837800000000, -0.0012773200000000, -0.0010175400000000 ] - [ -0.0010941600000000, -0.0039366100000000, 0.0054202600000000 ] - [ 0.0001039900000000, 0.0005049100000000, 0.0009047200000000 ] - [ 0.0001489400000000, -0.0002819500000000, 0.0007463600000000 ] - [ 0.0000445700000000, 0.0000099300000000, 0.0003132200000000 ] - [ -0.0001421300000000, -0.0003296100000000, -0.0009273000000000 ] - [ 0.0000338600000000, 0.0002543600000000, -0.0003561200000000 ] - [ -0.0000837800000000, 0.0012773200000000, -0.0010175400000000 ] - [ 0.0035902900000000, 0.0076083200000000, -0.0138737200000000 ] - [ 0.0001039900000000, -0.0005049100000000, 0.0009047200000000 ] - [ -0.0010941600000000, 0.0039366100000000, 0.0054202600000000 ] - [ 0.0000445700000000, -0.0000099300000000, 0.0003132200000000 ] - [ 0.0001489400000000, 0.0002819500000000, 0.0007463600000000 ] - [ 0.0000338600000000, -0.0002543600000000, -0.0003561200000000 ] - [ -0.0001421300000000, 0.0003296100000000, -0.0009273000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0039213000000000, -0.0047781700000000, -0.0005527200000000 ] - [ 0.0005228400000000, 0.0016244700000000, -0.0003255000000000 ] - [ 0.0008133300000000, -0.0003535000000000, -0.0000255900000000 ] - [ 0.0003980300000000, 0.0005450000000000, -0.0002186300000000 ] - [ -0.0060546700000000, -0.0053851300000000, 0.0107807400000000 ] - [ -0.0009952800000000, 0.0001964100000000, -0.0003131000000000 ] - [ -0.0041765400000000, -0.0012852500000000, -0.0026274100000000 ] - [ -0.0009659200000000, -0.0000732100000000, -0.0003131400000000 ] - [ 0.0012157500000000, 0.0000865800000000, -0.0000931700000000 ] - [ 0.0000584200000000, 0.0002608700000000, 0.0002747200000000 ] - [ 0.0014002600000000, 0.0007286700000000, 0.0004856200000000 ] - [ 0.0001280200000000, 0.0003687700000000, 0.0003244900000000 ] - [ 0.0004181900000000, 0.0012317200000000, 0.0004023000000000 ] - [ 0.0028825200000000, -0.0045218700000000, -0.0004787400000000 ] - [ 0.0005090400000000, 0.0001873200000000, 0.0007580900000000 ] - [ 0.0004824500000000, -0.0004338600000000, 0.0006249700000000 ] - [ 0.0012157500000000, -0.0000865800000000, -0.0000931700000000 ] - [ 0.0000584200000000, -0.0002608700000000, 0.0002747200000000 ] - [ 0.0014002600000000, -0.0007286700000000, 0.0004856200000000 ] - [ 0.0001280200000000, -0.0003687700000000, 0.0003244900000000 ] - [ 0.0028825200000000, 0.0045218700000000, -0.0004787400000000 ] - [ 0.0004181900000000, -0.0012317200000000, 0.0004023000000000 ] - [ 0.0004824500000000, 0.0004338600000000, 0.0006249700000000 ] - [ 0.0005090400000000, -0.0001873200000000, 0.0007580900000000 ] - [ 0.0005228400000000, -0.0016244700000000, -0.0003255000000000 ] - [ 0.0039213000000000, 0.0047781700000000, -0.0005527200000000 ] - [ 0.0003980300000000, -0.0005450000000000, -0.0002186300000000 ] - [ 0.0008133300000000, 0.0003535000000000, -0.0000255900000000 ] - [ -0.0060546700000000, 0.0053851300000000, 0.0107807400000000 ] - [ -0.0009952800000000, -0.0001964100000000, -0.0003131000000000 ] - [ -0.0041765400000000, 0.0012852500000000, -0.0026274100000000 ] - [ -0.0009659200000000, 0.0000732100000000, -0.0003131400000000 ] - [ 0.0025392600000000, 0.0000000000000000, 0.0010506700000000 ] - [ 0.0010968700000000, 0.0000000000000000, 0.0005942700000000 ] - [ 0.0067699300000000, 0.0000000000000000, -0.0014631600000000 ] - [ 0.0011701100000000, 0.0000000000000000, 0.0004119600000000 ] - [ -0.0030691000000000, 0.0014610300000000, -0.0005934800000000 ] - [ -0.0030691000000000, -0.0014610300000000, -0.0005934800000000 ] - [ -0.0017129300000000, 0.0001592400000000, 0.0004637800000000 ] - [ -0.0017129300000000, -0.0001592400000000, 0.0004637800000000 ] - [ 0.0012407700000000, -0.0007770500000000, -0.0003590600000000 ] - [ 0.0012407700000000, 0.0007770500000000, -0.0003590600000000 ] - [ -0.0001167700000000, -0.0002042200000000, -0.0005435400000000 ] - [ -0.0001167700000000, 0.0002042200000000, -0.0005435400000000 ] - [ 0.0028162400000000, 0.0000000000000000, -0.0213426700000000 ] - [ 0.0003591700000000, 0.0000000000000000, -0.0004834800000000 ] - [ -0.0009884100000000, 0.0000000000000000, 0.0049803200000000 ] - [ 0.0004478500000000, 0.0000000000000000, -0.0001925800000000 ] - [ -0.0649931900000000, 0.0000000000000000, -0.0077298200000000 ] - [ -0.0003911400000000, 0.0000000000000000, 0.0003619900000000 ] - [ -0.0020697900000000, 0.0000000000000000, 0.0007968900000000 ] - [ -0.0001651400000000, 0.0000000000000000, 0.0005924500000000 ] - [ 0.0002880100000000, -0.0004231300000000, 0.0009652500000000 ] - [ 0.0002880100000000, 0.0004231300000000, 0.0009652500000000 ] - [ 0.0002904300000000, -0.0007696600000000, -0.0002877000000000 ] - [ 0.0002904300000000, 0.0007696600000000, -0.0002877000000000 ] - [ -0.0006960400000000, 0.0007564100000000, -0.0015459000000000 ] - [ -0.0006960400000000, -0.0007564100000000, -0.0015459000000000 ] - [ 0.0009368100000000, 0.0018470800000000, 0.0013607000000000 ] - [ 0.0009368100000000, -0.0018470800000000, 0.0013607000000000 ] - [ 0.0022958200000000, 0.0000000000000000, -0.0000290100000000 ] - [ 0.0006563300000000, 0.0000000000000000, -0.0006946400000000 ] - [ 0.0011313900000000, 0.0000000000000000, -0.0009305500000000 ] - [ 0.0005098100000000, 0.0000000000000000, -0.0006703700000000 ] - [ -0.0019624000000000, 0.0000000000000000, 0.0002070800000000 ] - [ -0.0003876500000000, 0.0000000000000000, -0.0000546900000000 ] - [ -0.0037445200000000, 0.0000000000000000, -0.0012044600000000 ] - [ -0.0005461100000000, 0.0000000000000000, 0.0000765300000000 ] - [ 0.0014725300000000, -0.0036210800000000, 0.0014459900000000 ] - [ 0.0014725300000000, 0.0036210800000000, 0.0014459900000000 ] - [ 0.0003280300000000, -0.0002352800000000, -0.0018008000000000 ] - [ 0.0003280300000000, 0.0002352800000000, -0.0018008000000000 ] - [ -0.0021435100000000, 0.0033300000000000, 0.0014284600000000 ] - [ -0.0021435100000000, -0.0033300000000000, 0.0014284600000000 ] - [ -0.0007493900000000, 0.0006257400000000, -0.0002404400000000 ] - [ -0.0007493900000000, -0.0006257400000000, -0.0002404400000000 ] - [ 0.0418639100000000, 0.0000000000000000, 0.0021774700000000 ] - [ 0.0009798300000000, 0.0000000000000000, 0.0005519000000000 ] - [ 0.0060029200000000, 0.0000000000000000, -0.0000490700000000 ] - [ 0.0007830600000000, 0.0000000000000000, 0.0001144100000000 ] - [ -0.0077644200000000, 0.0000000000000000, 0.0015226000000000 ] - [ -0.0005497900000000, 0.0000000000000000, -0.0000573800000000 ] - [ -0.0017620900000000, 0.0000000000000000, -0.0006470100000000 ] - [ -0.0004476200000000, 0.0000000000000000, -0.0003571900000000 ] - [ -0.0007978400000000, -0.0003070800000000, -0.0000538000000000 ] - [ -0.0007978400000000, 0.0003070800000000, -0.0000538000000000 ] - [ -0.0019220600000000, -0.0006466400000000, -0.0008578800000000 ] - [ -0.0019220600000000, 0.0006466400000000, -0.0008578800000000 ] - [ 0.0011813100000000, 0.0033024500000000, 0.0000634400000000 ] - [ 0.0011813100000000, -0.0033024500000000, 0.0000634400000000 ] - [ 0.0009183500000000, 0.0006760000000000, 0.0005093300000000 ] - [ 0.0009183500000000, -0.0006760000000000, 0.0005093300000000 ] - [ 0.0068408000000000, 0.0000000000000000, 0.0003791900000000 ] - [ 0.0004602900000000, 0.0000000000000000, 0.0005784200000000 ] - [ -0.0012348600000000, 0.0000000000000000, -0.0017039800000000 ] - [ 0.0001892800000000, 0.0000000000000000, 0.0002665000000000 ] - [ -0.0024646000000000, 0.0001180400000000, -0.0010196900000000 ] - [ -0.0006204700000000, -0.0004229100000000, -0.0002547900000000 ] - [ -0.0009423000000000, 0.0005161200000000, 0.0007342100000000 ] - [ -0.0004454200000000, -0.0003456700000000, 0.0000637900000000 ] - [ 0.0092824500000000, 0.0031707300000000, 0.0024610000000000 ] - [ 0.0006894000000000, 0.0008145300000000, -0.0001337000000000 ] - [ 0.0029739700000000, -0.0018235100000000, 0.0009809200000000 ] - [ 0.0005677600000000, 0.0002013300000000, -0.0000153000000000 ] - [ -0.0006204700000000, 0.0004229100000000, -0.0002547900000000 ] - [ -0.0024646000000000, -0.0001180400000000, -0.0010196900000000 ] - [ -0.0004454200000000, 0.0003456700000000, 0.0000637900000000 ] - [ -0.0009423000000000, -0.0005161200000000, 0.0007342100000000 ] - [ 0.0006894000000000, -0.0008145300000000, -0.0001337000000000 ] - [ 0.0092824500000000, -0.0031707300000000, 0.0024610000000000 ] - [ 0.0005677600000000, -0.0002013300000000, -0.0000153000000000 ] - [ 0.0029739700000000, 0.0018235100000000, 0.0009809200000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0030696300000000, 0.0050765700000000, -0.0000764700000000 ] - [ 0.0003040200000000, -0.0012654500000000, -0.0003065900000000 ] - [ 0.0000079400000000, 0.0007083600000000, -0.0006237800000000 ] - [ 0.0004344400000000, -0.0002030400000000, -0.0004242200000000 ] - [ 0.0051563300000000, 0.0050478100000000, -0.0114797000000000 ] - [ 0.0001646500000000, -0.0005453200000000, -0.0003258300000000 ] - [ 0.0033339000000000, 0.0009193800000000, 0.0019750000000000 ] - [ 0.0001335300000000, -0.0002720900000000, -0.0003269100000000 ] - [ -0.0020469400000000, 0.0002566100000000, 0.0007353400000000 ] - [ -0.0008876400000000, 0.0000881000000000, 0.0003604700000000 ] - [ -0.0022260300000000, -0.0003771500000000, 0.0001496000000000 ] - [ -0.0009589600000000, -0.0000240000000000, 0.0003113800000000 ] - [ 0.0004178000000000, -0.0015874200000000, 0.0002349700000000 ] - [ -0.0020618800000000, 0.0042150700000000, 0.0011325000000000 ] - [ 0.0003255300000000, -0.0005292600000000, -0.0001200300000000 ] - [ 0.0003538400000000, 0.0000868200000000, 0.0000052800000000 ] - [ -0.0020469400000000, -0.0002566100000000, 0.0007353400000000 ] - [ -0.0008876400000000, -0.0000881000000000, 0.0003604700000000 ] - [ -0.0022260300000000, 0.0003771500000000, 0.0001496000000000 ] - [ -0.0009589600000000, 0.0000240000000000, 0.0003113800000000 ] - [ -0.0020618800000000, -0.0042150700000000, 0.0011325000000000 ] - [ 0.0004178000000000, 0.0015874200000000, 0.0002349700000000 ] - [ 0.0003538400000000, -0.0000868200000000, 0.0000052800000000 ] - [ 0.0003255300000000, 0.0005292600000000, -0.0001200300000000 ] - [ 0.0003040200000000, 0.0012654500000000, -0.0003065900000000 ] - [ -0.0030696300000000, -0.0050765700000000, -0.0000764700000000 ] - [ 0.0004344400000000, 0.0002030400000000, -0.0004242200000000 ] - [ 0.0000079400000000, -0.0007083600000000, -0.0006237800000000 ] - [ 0.0051563300000000, -0.0050478100000000, -0.0114797000000000 ] - [ 0.0001646500000000, 0.0005453200000000, -0.0003258300000000 ] - [ 0.0033339000000000, -0.0009193800000000, 0.0019750000000000 ] - [ 0.0001335300000000, 0.0002720900000000, -0.0003269100000000 ] - [ -0.0009595700000000, 0.0000000000000000, -0.0001802700000000 ] - [ 0.0005002000000000, 0.0000000000000000, 0.0002749800000000 ] - [ -0.0051170200000000, 0.0000000000000000, 0.0023066600000000 ] - [ 0.0004138500000000, 0.0000000000000000, 0.0004484300000000 ] - [ 0.0014904100000000, -0.0014485500000000, 0.0014695600000000 ] - [ 0.0014904100000000, 0.0014485500000000, 0.0014695600000000 ] - [ 0.0001185300000000, -0.0001552400000000, 0.0003958400000000 ] - [ 0.0001185300000000, 0.0001552400000000, 0.0003958400000000 ] - [ -0.0028204800000000, 0.0007707100000000, -0.0005038000000000 ] - [ -0.0028204800000000, -0.0007707100000000, -0.0005038000000000 ] - [ -0.0014733400000000, 0.0002027000000000, -0.0003259500000000 ] - [ -0.0014733400000000, -0.0002027000000000, -0.0003259500000000 ] - [ -0.0012091600000000, 0.0000000000000000, 0.0205811300000000 ] - [ 0.0012284000000000, 0.0000000000000000, -0.0003805700000000 ] - [ 0.0025828100000000, 0.0000000000000000, -0.0058662200000000 ] - [ 0.0011462300000000, 0.0000000000000000, -0.0006761100000000 ] - [ 0.0648441300000000, 0.0000000000000000, 0.0108792200000000 ] - [ 0.0007361100000000, 0.0000000000000000, 0.0008292200000000 ] - [ 0.0024211600000000, 0.0000000000000000, 0.0003840200000000 ] - [ 0.0005094400000000, 0.0000000000000000, 0.0005941300000000 ] - [ -0.0006386900000000, 0.0004250100000000, 0.0002246800000000 ] - [ -0.0006386900000000, -0.0004250100000000, 0.0002246800000000 ] - [ -0.0006353600000000, 0.0007630400000000, 0.0014806000000000 ] - [ -0.0006353600000000, -0.0007630400000000, 0.0014806000000000 ] - [ 0.0003594400000000, -0.0007527100000000, 0.0003615600000000 ] - [ 0.0003594400000000, 0.0007527100000000, 0.0003615600000000 ] - [ -0.0012820700000000, -0.0018488400000000, -0.0025455500000000 ] - [ -0.0012820700000000, 0.0018488400000000, -0.0025455500000000 ] - [ -0.0019429600000000, 0.0000000000000000, -0.0011566600000000 ] - [ -0.0003109700000000, 0.0000000000000000, -0.0005007900000000 ] - [ -0.0007866800000000, 0.0000000000000000, -0.0002580500000000 ] - [ -0.0001626400000000, 0.0000000000000000, -0.0005268200000000 ] - [ 0.0022661700000000, 0.0000000000000000, -0.0004652800000000 ] - [ 0.0006927200000000, 0.0000000000000000, -0.0002103500000000 ] - [ 0.0040229600000000, 0.0000000000000000, 0.0009312600000000 ] - [ 0.0008448900000000, 0.0000000000000000, -0.0003424000000000 ] - [ -0.0018019100000000, 0.0036287000000000, -0.0017198000000000 ] - [ -0.0018019100000000, -0.0036287000000000, -0.0017198000000000 ] - [ -0.0006332100000000, 0.0002353900000000, 0.0015465400000000 ] - [ -0.0006332100000000, -0.0002353900000000, 0.0015465400000000 ] - [ 0.0018368100000000, -0.0033091100000000, -0.0011582200000000 ] - [ 0.0018368100000000, 0.0033091100000000, -0.0011582200000000 ] - [ 0.0004555500000000, -0.0006313700000000, 0.0005021500000000 ] - [ 0.0004555500000000, 0.0006313700000000, 0.0005021500000000 ] - [ -0.0416109900000000, 0.0000000000000000, -0.0030459700000000 ] - [ -0.0006797700000000, 0.0000000000000000, -0.0002910600000000 ] - [ -0.0056957300000000, 0.0000000000000000, 0.0003628200000000 ] - [ -0.0004786400000000, 0.0000000000000000, 0.0001476400000000 ] - [ 0.0076533300000000, 0.0000000000000000, -0.0022029200000000 ] - [ 0.0004174600000000, 0.0000000000000000, -0.0005753400000000 ] - [ 0.0016274600000000, 0.0000000000000000, 0.0000275500000000 ] - [ 0.0003150600000000, 0.0000000000000000, -0.0002725100000000 ] - [ 0.0009254900000000, 0.0003067100000000, -0.0005784000000000 ] - [ 0.0009254900000000, -0.0003067100000000, -0.0005784000000000 ] - [ 0.0020518000000000, 0.0006533500000000, 0.0002291700000000 ] - [ 0.0020518000000000, -0.0006533500000000, 0.0002291700000000 ] - [ -0.0010286500000000, -0.0033237400000000, 0.0005443400000000 ] - [ -0.0010286500000000, 0.0033237400000000, 0.0005443400000000 ] - [ -0.0007859100000000, -0.0006718200000000, 0.0001311300000000 ] - [ -0.0007859100000000, 0.0006718200000000, 0.0001311300000000 ] - [ -0.0063272600000000, 0.0000000000000000, -0.0001968000000000 ] - [ -0.0005884100000000, 0.0000000000000000, 0.0000510400000000 ] - [ 0.0011407900000000, 0.0000000000000000, 0.0023612000000000 ] - [ -0.0003189000000000, 0.0000000000000000, 0.0003634500000000 ] - [ 0.0024607400000000, -0.0001159300000000, 0.0010015400000000 ] - [ 0.0006204000000000, 0.0004202200000000, 0.0002483600000000 ] - [ 0.0009422600000000, -0.0005051700000000, -0.0007193900000000 ] - [ 0.0004457300000000, 0.0003445300000000, -0.0000611400000000 ] - [ -0.0093201700000000, -0.0033516800000000, -0.0026343800000000 ] - [ -0.0006896600000000, -0.0008152700000000, 0.0001291800000000 ] - [ -0.0029971300000000, 0.0018001100000000, -0.0009519400000000 ] - [ -0.0005687700000000, -0.0001974500000000, 0.0000155900000000 ] - [ 0.0006204000000000, -0.0004202200000000, 0.0002483600000000 ] - [ 0.0024607400000000, 0.0001159300000000, 0.0010015400000000 ] - [ 0.0004457300000000, -0.0003445300000000, -0.0000611400000000 ] - [ 0.0009422600000000, 0.0005051700000000, -0.0007193900000000 ] - [ -0.0006896600000000, 0.0008152700000000, 0.0001291800000000 ] - [ -0.0093201700000000, 0.0033516800000000, -0.0026343800000000 ] - [ -0.0005687700000000, 0.0001974500000000, 0.0000155900000000 ] - [ -0.0029971300000000, -0.0018001100000000, -0.0009519400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0029360800000000, 0.0012794100000000, 0.0005912300000000 ] - [ 0.0008373800000000, 0.0014764700000000, -0.0005822200000000 ] - [ -0.0001917000000000, -0.0002070600000000, -0.0006059700000000 ] - [ 0.0005088000000000, 0.0007441000000000, -0.0002839100000000 ] - [ -0.0044861500000000, -0.0009363200000000, -0.0173583800000000 ] - [ -0.0004915400000000, 0.0017145400000000, -0.0000718000000000 ] - [ -0.0015780700000000, -0.0028627200000000, 0.0040787100000000 ] - [ -0.0003435000000000, 0.0011591700000000, -0.0006501800000000 ] - [ -0.0005560600000000, -0.0008389400000000, 0.0006068100000000 ] - [ -0.0002620200000000, 0.0010439100000000, 0.0001734000000000 ] - [ -0.0008077700000000, -0.0009614300000000, 0.0002089000000000 ] - [ -0.0001190300000000, 0.0012735100000000, 0.0003791500000000 ] - [ 0.0017821100000000, 0.0017680100000000, 0.0003210900000000 ] - [ -0.0029552700000000, 0.0004320400000000, 0.0016011100000000 ] - [ 0.0007907800000000, 0.0006701900000000, 0.0009211000000000 ] - [ -0.0000826500000000, -0.0008319100000000, 0.0001372100000000 ] - [ -0.0002774600000000, -0.0011760300000000, 0.0000319400000000 ] - [ -0.0005718700000000, 0.0006955800000000, 0.0004628400000000 ] - [ -0.0000350900000000, -0.0013018600000000, 0.0004285900000000 ] - [ -0.0007175400000000, 0.0009279000000000, 0.0002570000000000 ] - [ 0.0037669000000000, 0.0007848000000000, -0.0009457800000000 ] - [ -0.0009617800000000, 0.0021212900000000, 0.0003171600000000 ] - [ 0.0009171900000000, -0.0004789100000000, 0.0004856100000000 ] - [ 0.0000427300000000, 0.0010124500000000, -0.0002899200000000 ] - [ -0.0000034500000000, 0.0011313000000000, -0.0000520100000000 ] - [ 0.0037853500000000, 0.0009242200000000, -0.0012254500000000 ] - [ 0.0003262900000000, 0.0004031700000000, -0.0003560900000000 ] - [ 0.0010199300000000, -0.0005608100000000, -0.0000375100000000 ] - [ 0.0036911700000000, -0.0006364900000000, 0.0167686900000000 ] - [ -0.0003382600000000, 0.0020609300000000, -0.0005628000000000 ] - [ 0.0007692200000000, -0.0025247100000000, -0.0047330900000000 ] - [ -0.0004853800000000, 0.0015058800000000, 0.0000102000000000 ] - [ 0.0007950400000000, -0.0010864100000000, 0.0004324600000000 ] - [ 0.0008022000000000, 0.0007500400000000, 0.0004345000000000 ] - [ 0.0007861200000000, -0.0008941400000000, 0.0004375400000000 ] - [ 0.0007984900000000, 0.0007634000000000, 0.0004327900000000 ] - [ 0.0014462500000000, 0.0055764500000000, -0.0007984300000000 ] - [ -0.0030665300000000, 0.0056387100000000, 0.0016927700000000 ] - [ -0.0007602400000000, 0.0002645900000000, 0.0008023300000000 ] - [ -0.0008367400000000, 0.0002558700000000, 0.0000523100000000 ] - [ -0.0013374000000000, 0.0005449200000000, -0.0005960200000000 ] - [ -0.0002631700000000, 0.0005434500000000, -0.0002702100000000 ] - [ -0.0009083200000000, 0.0000906200000000, -0.0006533200000000 ] - [ -0.0006914000000000, 0.0000876500000000, -0.0002153100000000 ] - [ 0.0008310900000000, -0.0080969300000000, -0.0005028400000000 ] - [ 0.0007968800000000, 0.0012088600000000, -0.0004315000000000 ] - [ 0.0007989000000000, -0.0051979900000000, -0.0004500500000000 ] - [ 0.0007982500000000, 0.0015868000000000, -0.0004365200000000 ] - [ 0.0005434200000000, -0.0735591500000000, 0.0016583800000000 ] - [ 0.0001745400000000, 0.0016943400000000, 0.0005954500000000 ] - [ 0.0001720700000000, -0.0024061700000000, 0.0005810100000000 ] - [ 0.0001726300000000, 0.0008662600000000, 0.0005925900000000 ] - [ -0.0009398700000000, 0.0003689100000000, 0.0001160600000000 ] - [ 0.0005935400000000, 0.0003638800000000, 0.0010713500000000 ] - [ -0.0005965300000000, 0.0003673500000000, 0.0012957900000000 ] - [ 0.0002521700000000, 0.0003651200000000, -0.0001045300000000 ] - [ 0.0005833100000000, 0.0005003300000000, -0.0020667700000000 ] - [ -0.0009269300000000, 0.0004911600000000, 0.0008940000000000 ] - [ 0.0016674500000000, 0.0028898800000000, 0.0025521200000000 ] - [ -0.0020276300000000, 0.0029173100000000, -0.0037640000000000 ] - [ 0.0001715400000000, -0.0011262500000000, -0.0005920000000000 ] - [ 0.0001712000000000, 0.0008540400000000, -0.0005953700000000 ] - [ 0.0001705200000000, -0.0006699700000000, -0.0005919300000000 ] - [ 0.0001717600000000, 0.0006021100000000, -0.0005944900000000 ] - [ 0.0001513000000000, 0.0012846500000000, -0.0001312700000000 ] - [ 0.0001535700000000, -0.0011563200000000, -0.0001339400000000 ] - [ 0.0001571800000000, 0.0018213400000000, -0.0001331900000000 ] - [ 0.0001509900000000, -0.0014703200000000, -0.0001347800000000 ] - [ -0.0039774100000000, -0.0023553600000000, 0.0023040600000000 ] - [ 0.0037049200000000, -0.0023512000000000, -0.0026011900000000 ] - [ -0.0005484800000000, 0.0000489500000000, -0.0027652100000000 ] - [ 0.0002443000000000, 0.0000558200000000, 0.0025303600000000 ] - [ 0.0008003400000000, -0.0019136500000000, -0.0009442300000000 ] - [ -0.0010999200000000, -0.0019073500000000, 0.0012119800000000 ] - [ 0.0002242800000000, -0.0004847600000000, 0.0007995800000000 ] - [ -0.0005238400000000, -0.0004761100000000, -0.0005319700000000 ] - [ 0.0001315000000000, 0.0404629000000000, -0.0004318100000000 ] - [ 0.0001488600000000, -0.0025366900000000, 0.0001303500000000 ] - [ 0.0001402300000000, 0.0063322500000000, 0.0001580600000000 ] - [ 0.0001493400000000, -0.0017085600000000, 0.0001340200000000 ] - [ -0.0000823900000000, 0.0033744400000000, -0.0003270400000000 ] - [ -0.0000626900000000, -0.0018478300000000, -0.0003172400000000 ] - [ -0.0000595700000000, 0.0015108200000000, -0.0003082000000000 ] - [ -0.0000628800000000, -0.0013603000000000, -0.0003138500000000 ] - [ -0.0005408400000000, -0.0000506500000000, -0.0001121900000000 ] - [ 0.0006725200000000, -0.0000443100000000, -0.0005186100000000 ] - [ -0.0013044900000000, -0.0004681600000000, -0.0008636200000000 ] - [ 0.0014462800000000, -0.0004675800000000, 0.0002325800000000 ] - [ 0.0027996100000000, -0.0044446300000000, 0.0016559800000000 ] - [ -0.0026874600000000, -0.0044351900000000, -0.0010584200000000 ] - [ 0.0005739500000000, -0.0008726600000000, -0.0001713100000000 ] - [ -0.0004492900000000, -0.0008714200000000, 0.0008103800000000 ] - [ -0.0000768200000000, 0.0083317100000000, 0.0003077200000000 ] - [ -0.0000665800000000, -0.0015343300000000, 0.0003145800000000 ] - [ -0.0000514300000000, 0.0047849800000000, 0.0003290500000000 ] - [ -0.0000662400000000, -0.0011495100000000, 0.0003148800000000 ] - [ 0.0009227800000000, 0.0011337000000000, 0.0006319600000000 ] - [ -0.0002616700000000, -0.0010549700000000, -0.0003128300000000 ] - [ 0.0003103300000000, 0.0007551500000000, -0.0000588100000000 ] - [ -0.0001419900000000, -0.0007454000000000, 0.0000489600000000 ] - [ 0.0032696900000000, 0.0130574700000000, 0.0032968600000000 ] - [ -0.0002609700000000, -0.0031367000000000, 0.0010641600000000 ] - [ -0.0017576200000000, 0.0008965000000000, 0.0017942100000000 ] - [ -0.0001330800000000, -0.0013918400000000, -0.0002305400000000 ] - [ 0.0002633900000000, -0.0010567700000000, 0.0003096400000000 ] - [ -0.0009168000000000, 0.0011399000000000, -0.0006380800000000 ] - [ 0.0001432400000000, -0.0007488700000000, -0.0000467400000000 ] - [ -0.0003086600000000, 0.0007580900000000, 0.0000602400000000 ] - [ 0.0002602500000000, -0.0031208700000000, -0.0010597100000000 ] - [ -0.0036346500000000, 0.0135088900000000, -0.0037673600000000 ] - [ 0.0001317500000000, -0.0013969600000000, 0.0002291200000000 ] - [ 0.0017454000000000, 0.0009349800000000, -0.0017603200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006172400000000, 0.0019834400000000, -0.0028389200000000 ] - [ 0.0007417400000000, -0.0000615100000000, -0.0010236900000000 ] - [ 0.0013052300000000, -0.0008768100000000, 0.0018669400000000 ] - [ 0.0002925000000000, 0.0005082500000000, 0.0003043800000000 ] - [ 0.0052707400000000, -0.0117873300000000, 0.0184765500000000 ] - [ -0.0006813500000000, 0.0003981500000000, -0.0004208700000000 ] - [ -0.0024900200000000, 0.0031080900000000, 0.0082218900000000 ] - [ -0.0004535600000000, -0.0005067500000000, -0.0001836400000000 ] - [ -0.0008996500000000, 0.0006976200000000, 0.0004153800000000 ] - [ -0.0003894700000000, 0.0000558700000000, 0.0003020300000000 ] - [ -0.0003190300000000, -0.0002786600000000, 0.0002677300000000 ] - [ -0.0002108700000000, 0.0003487700000000, 0.0003232000000000 ] - [ 0.0004251100000000, -0.0000370700000000, -0.0003170100000000 ] - [ 0.0013034400000000, -0.0003237600000000, -0.0030673000000000 ] - [ 0.0004792300000000, -0.0000764300000000, 0.0013312300000000 ] - [ -0.0000710000000000, 0.0002044800000000, 0.0027063600000000 ] - [ -0.0008996500000000, -0.0006976200000000, 0.0004153800000000 ] - [ -0.0003894700000000, -0.0000558700000000, 0.0003020300000000 ] - [ -0.0003190300000000, 0.0002786600000000, 0.0002677300000000 ] - [ -0.0002108700000000, -0.0003487700000000, 0.0003232000000000 ] - [ 0.0013034400000000, 0.0003237600000000, -0.0030673000000000 ] - [ 0.0004251100000000, 0.0000370700000000, -0.0003170100000000 ] - [ -0.0000710000000000, -0.0002044800000000, 0.0027063600000000 ] - [ 0.0004792300000000, 0.0000764300000000, 0.0013312300000000 ] - [ 0.0007417400000000, 0.0000615100000000, -0.0010236900000000 ] - [ -0.0006172400000000, -0.0019834400000000, -0.0028389200000000 ] - [ 0.0002925000000000, -0.0005082500000000, 0.0003043800000000 ] - [ 0.0013052300000000, 0.0008768100000000, 0.0018669400000000 ] - [ 0.0052707400000000, 0.0117873300000000, 0.0184765500000000 ] - [ -0.0006813500000000, -0.0003981500000000, -0.0004208700000000 ] - [ -0.0024900200000000, -0.0031080900000000, 0.0082218900000000 ] - [ -0.0004535600000000, 0.0005067500000000, -0.0001836400000000 ] - [ 0.0026306000000000, 0.0000000000000000, 0.0003729700000000 ] - [ 0.0009109700000000, 0.0000000000000000, 0.0004266600000000 ] - [ -0.0032633700000000, 0.0000000000000000, 0.0019959000000000 ] - [ 0.0008677600000000, 0.0000000000000000, 0.0004613000000000 ] - [ -0.0013192700000000, 0.0009083200000000, -0.0033570600000000 ] - [ -0.0013192700000000, -0.0009083200000000, -0.0033570600000000 ] - [ -0.0010145800000000, -0.0007559600000000, 0.0030256200000000 ] - [ -0.0010145800000000, 0.0007559600000000, 0.0030256200000000 ] - [ -0.0008951500000000, 0.0002055900000000, -0.0009324000000000 ] - [ -0.0008951500000000, -0.0002055900000000, -0.0009324000000000 ] - [ -0.0004824200000000, -0.0001350400000000, 0.0001367000000000 ] - [ -0.0004824200000000, 0.0001350400000000, 0.0001367000000000 ] - [ -0.0133357600000000, 0.0000000000000000, 0.0201868800000000 ] - [ 0.0005566100000000, 0.0000000000000000, -0.0005690400000000 ] - [ 0.0040453300000000, 0.0000000000000000, 0.0086210300000000 ] - [ 0.0007377100000000, 0.0000000000000000, -0.0002663600000000 ] - [ -0.0092664600000000, 0.0000000000000000, -0.3398011300000000 ] - [ -0.0000579100000000, 0.0000000000000000, -0.0000576400000000 ] - [ 0.0003818400000000, 0.0000000000000000, 0.0094235500000000 ] - [ 0.0001740300000000, 0.0000000000000000, 0.0011535400000000 ] - [ 0.0007131700000000, -0.0007003900000000, 0.0006273600000000 ] - [ 0.0007131700000000, 0.0007003900000000, 0.0006273600000000 ] - [ -0.0005454600000000, 0.0004797800000000, 0.0006413800000000 ] - [ -0.0005454600000000, -0.0004797800000000, 0.0006413800000000 ] - [ -0.0011322000000000, -0.0014851200000000, -0.0017507300000000 ] - [ -0.0011322000000000, 0.0014851200000000, -0.0017507300000000 ] - [ 0.0017769500000000, 0.0031580800000000, 0.0028257400000000 ] - [ 0.0017769500000000, -0.0031580800000000, 0.0028257400000000 ] - [ -0.0003917700000000, 0.0000000000000000, -0.0022049900000000 ] - [ 0.0002731000000000, 0.0000000000000000, -0.0008847700000000 ] - [ 0.0005114800000000, 0.0000000000000000, 0.0008542900000000 ] - [ 0.0002460000000000, 0.0000000000000000, -0.0003438600000000 ] - [ -0.0003451000000000, 0.0000000000000000, -0.0016900600000000 ] - [ 0.0000664300000000, 0.0000000000000000, -0.0003941300000000 ] - [ 0.0014556100000000, 0.0000000000000000, 0.0018608300000000 ] - [ -0.0000378000000000, 0.0000000000000000, 0.0001645900000000 ] - [ 0.0002585000000000, 0.0004585300000000, 0.0028564800000000 ] - [ 0.0002585000000000, -0.0004585300000000, 0.0028564800000000 ] - [ 0.0000250000000000, 0.0001470100000000, -0.0038730800000000 ] - [ 0.0000250000000000, -0.0001470100000000, -0.0038730800000000 ] - [ 0.0002896800000000, -0.0012898600000000, 0.0003848100000000 ] - [ 0.0002896800000000, 0.0012898600000000, 0.0003848100000000 ] - [ -0.0010035400000000, 0.0011774400000000, -0.0006741500000000 ] - [ -0.0010035400000000, -0.0011774400000000, -0.0006741500000000 ] - [ 0.0062321500000000, 0.0000000000000000, 0.2466702800000000 ] - [ 0.0006457000000000, 0.0000000000000000, 0.0010158300000000 ] - [ 0.0004516500000000, 0.0000000000000000, -0.0127803600000000 ] - [ 0.0001303400000000, 0.0000000000000000, -0.0006128300000000 ] - [ 0.0043545000000000, 0.0000000000000000, 0.0042369200000000 ] - [ -0.0000376700000000, 0.0000000000000000, 0.0000158400000000 ] - [ -0.0022153000000000, 0.0000000000000000, -0.0030038900000000 ] - [ -0.0002571300000000, 0.0000000000000000, -0.0006113600000000 ] - [ 0.0002351300000000, 0.0005689000000000, -0.0008088000000000 ] - [ 0.0002351300000000, -0.0005689000000000, -0.0008088000000000 ] - [ -0.0006958300000000, -0.0004985300000000, 0.0002255400000000 ] - [ -0.0006958300000000, 0.0004985300000000, 0.0002255400000000 ] - [ -0.0012444500000000, 0.0041621800000000, 0.0040089600000000 ] - [ -0.0012444500000000, -0.0041621800000000, 0.0040089600000000 ] - [ 0.0009851400000000, -0.0019039700000000, -0.0018592700000000 ] - [ 0.0009851400000000, 0.0019039700000000, -0.0018592700000000 ] - [ 0.0026829700000000, 0.0000000000000000, 0.0077675700000000 ] - [ 0.0000691800000000, 0.0000000000000000, 0.0006102300000000 ] - [ -0.0046481600000000, 0.0000000000000000, -0.0057787800000000 ] - [ -0.0001383600000000, 0.0000000000000000, 0.0000147100000000 ] - [ -0.0005636600000000, 0.0005637300000000, 0.0017120600000000 ] - [ -0.0002109600000000, -0.0001424100000000, 0.0004838700000000 ] - [ 0.0001009500000000, -0.0007680300000000, -0.0016894600000000 ] - [ -0.0000501400000000, 0.0000156900000000, -0.0004598400000000 ] - [ 0.0011195200000000, 0.0011384500000000, 0.0109116000000000 ] - [ 0.0001713200000000, 0.0010750500000000, 0.0006554700000000 ] - [ 0.0027825600000000, 0.0047803700000000, -0.0072595500000000 ] - [ 0.0002993600000000, -0.0006896800000000, -0.0006223600000000 ] - [ -0.0002109600000000, 0.0001424100000000, 0.0004838700000000 ] - [ -0.0005636600000000, -0.0005637300000000, 0.0017120600000000 ] - [ -0.0000501400000000, -0.0000156900000000, -0.0004598400000000 ] - [ 0.0001009500000000, 0.0007680300000000, -0.0016894600000000 ] - [ 0.0001713200000000, -0.0010750500000000, 0.0006554700000000 ] - [ 0.0011195200000000, -0.0011384500000000, 0.0109116000000000 ] - [ 0.0002993600000000, 0.0006896800000000, -0.0006223600000000 ] - [ 0.0027825600000000, -0.0047803700000000, -0.0072595500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014225100000000, -0.0016156300000000, 0.0022049600000000 ] - [ 0.0000886900000000, 0.0004073000000000, 0.0003862500000000 ] - [ -0.0004666100000000, 0.0012195000000000, -0.0025033400000000 ] - [ 0.0005429200000000, -0.0001597800000000, -0.0009452500000000 ] - [ -0.0060068800000000, 0.0112709300000000, -0.0189092200000000 ] - [ -0.0001505400000000, -0.0007452600000000, -0.0002209600000000 ] - [ 0.0016918200000000, -0.0035106600000000, -0.0089169600000000 ] - [ -0.0003788500000000, 0.0001614900000000, -0.0004524400000000 ] - [ 0.0000648100000000, -0.0003509900000000, 0.0002183400000000 ] - [ -0.0004396500000000, 0.0002933600000000, 0.0003304300000000 ] - [ -0.0005157500000000, 0.0006262100000000, 0.0003755100000000 ] - [ -0.0006208600000000, -0.0000006100000000, 0.0003155100000000 ] - [ 0.0004075100000000, -0.0003073000000000, 0.0009515300000000 ] - [ -0.0004524200000000, -0.0000433000000000, 0.0037039700000000 ] - [ 0.0003512500000000, -0.0002716900000000, -0.0006924000000000 ] - [ 0.0008968200000000, -0.0005448200000000, -0.0020662200000000 ] - [ 0.0000648100000000, 0.0003509900000000, 0.0002183400000000 ] - [ -0.0004396500000000, -0.0002933600000000, 0.0003304300000000 ] - [ -0.0005157500000000, -0.0006262100000000, 0.0003755100000000 ] - [ -0.0006208600000000, 0.0000006100000000, 0.0003155100000000 ] - [ -0.0004524200000000, 0.0000433000000000, 0.0037039700000000 ] - [ 0.0004075100000000, 0.0003073000000000, 0.0009515300000000 ] - [ 0.0008968200000000, 0.0005448200000000, -0.0020662200000000 ] - [ 0.0003512500000000, 0.0002716900000000, -0.0006924000000000 ] - [ 0.0000886900000000, -0.0004073000000000, 0.0003862500000000 ] - [ 0.0014225100000000, 0.0016156300000000, 0.0022049600000000 ] - [ 0.0005429200000000, 0.0001597800000000, -0.0009452500000000 ] - [ -0.0004666100000000, -0.0012195000000000, -0.0025033400000000 ] - [ -0.0060068800000000, -0.0112709300000000, -0.0189092200000000 ] - [ -0.0001505400000000, 0.0007452600000000, -0.0002209600000000 ] - [ 0.0016918200000000, 0.0035106600000000, -0.0089169600000000 ] - [ -0.0003788500000000, -0.0001614900000000, -0.0004524400000000 ] - [ -0.0010357700000000, 0.0000000000000000, 0.0004851400000000 ] - [ 0.0006885100000000, 0.0000000000000000, 0.0004411700000000 ] - [ 0.0048486700000000, 0.0000000000000000, -0.0011295000000000 ] - [ 0.0007179000000000, 0.0000000000000000, 0.0004021700000000 ] - [ -0.0002629400000000, -0.0008806000000000, 0.0042239200000000 ] - [ -0.0002629400000000, 0.0008806000000000, 0.0042239200000000 ] - [ -0.0005851600000000, 0.0007489200000000, -0.0021530900000000 ] - [ -0.0005851600000000, -0.0007489200000000, -0.0021530900000000 ] - [ -0.0006961500000000, -0.0002015300000000, 0.0000659300000000 ] - [ -0.0006961500000000, 0.0002015300000000, 0.0000659300000000 ] - [ -0.0011019000000000, 0.0001329200000000, -0.0010019700000000 ] - [ -0.0011019000000000, -0.0001329200000000, -0.0010019700000000 ] - [ 0.0147117200000000, 0.0000000000000000, -0.0208228400000000 ] - [ 0.0010283800000000, 0.0000000000000000, -0.0003001900000000 ] - [ -0.0025113500000000, 0.0000000000000000, -0.0095506400000000 ] - [ 0.0008530200000000, 0.0000000000000000, -0.0005991200000000 ] - [ 0.0093662100000000, 0.0000000000000000, 0.3243729700000000 ] - [ 0.0004017700000000, 0.0000000000000000, 0.0012479400000000 ] - [ -0.0000326400000000, 0.0000000000000000, -0.0082162900000000 ] - [ 0.0001690700000000, 0.0000000000000000, 0.0000346100000000 ] - [ -0.0010540400000000, 0.0006976400000000, 0.0005531400000000 ] - [ -0.0010540400000000, -0.0006976400000000, 0.0005531400000000 ] - [ 0.0001997800000000, -0.0004788200000000, 0.0005681000000000 ] - [ 0.0001997800000000, 0.0004788200000000, 0.0005681000000000 ] - [ 0.0007830800000000, 0.0014796500000000, 0.0005466800000000 ] - [ 0.0007830800000000, -0.0014796500000000, 0.0005466800000000 ] - [ -0.0021223200000000, -0.0031607400000000, -0.0040064500000000 ] - [ -0.0021223200000000, 0.0031607400000000, -0.0040064500000000 ] - [ 0.0007365200000000, 0.0000000000000000, 0.0010110200000000 ] - [ 0.0000720100000000, 0.0000000000000000, -0.0003127400000000 ] - [ -0.0001688900000000, 0.0000000000000000, -0.0020423500000000 ] - [ 0.0001000400000000, 0.0000000000000000, -0.0008477100000000 ] - [ 0.0006429900000000, 0.0000000000000000, 0.0014279200000000 ] - [ 0.0002380500000000, 0.0000000000000000, 0.0001317200000000 ] - [ -0.0011520400000000, 0.0000000000000000, -0.0021277700000000 ] - [ 0.0003351500000000, 0.0000000000000000, -0.0004319200000000 ] - [ -0.0005675100000000, -0.0004765300000000, -0.0030942500000000 ] - [ -0.0005675100000000, 0.0004765300000000, -0.0030942500000000 ] - [ -0.0003233900000000, -0.0001388600000000, 0.0036050800000000 ] - [ -0.0003233900000000, 0.0001388600000000, 0.0036050800000000 ] - [ -0.0005836500000000, 0.0012708000000000, -0.0001327400000000 ] - [ -0.0005836500000000, -0.0012708000000000, -0.0001327400000000 ] - [ 0.0006951900000000, -0.0011691300000000, 0.0009370700000000 ] - [ 0.0006951900000000, 0.0011691300000000, 0.0009370700000000 ] - [ -0.0054725200000000, 0.0000000000000000, -0.2297920200000000 ] - [ -0.0003426900000000, 0.0000000000000000, -0.0007459300000000 ] - [ -0.0001561300000000, 0.0000000000000000, 0.0130834800000000 ] - [ 0.0001729200000000, 0.0000000000000000, 0.0008671300000000 ] - [ -0.0045039500000000, 0.0000000000000000, -0.0048293000000000 ] - [ -0.0000937700000000, 0.0000000000000000, -0.0006435400000000 ] - [ 0.0020980900000000, 0.0000000000000000, 0.0023702500000000 ] - [ 0.0001269200000000, 0.0000000000000000, -0.0000221600000000 ] - [ -0.0001032200000000, -0.0005659400000000, 0.0001801200000000 ] - [ -0.0001032200000000, 0.0005659400000000, 0.0001801200000000 ] - [ 0.0008254100000000, 0.0004965200000000, -0.0008643100000000 ] - [ 0.0008254100000000, -0.0004965200000000, -0.0008643100000000 ] - [ 0.0013803000000000, -0.0041700900000000, -0.0033502400000000 ] - [ 0.0013803000000000, 0.0041700900000000, -0.0033502400000000 ] - [ -0.0008597700000000, 0.0019154100000000, 0.0024857400000000 ] - [ -0.0008597700000000, -0.0019154100000000, 0.0024857400000000 ] - [ -0.0025628000000000, 0.0000000000000000, -0.0072653100000000 ] - [ -0.0002004000000000, 0.0000000000000000, 0.0000163600000000 ] - [ 0.0045025200000000, 0.0000000000000000, 0.0064036900000000 ] - [ 0.0000060800000000, 0.0000000000000000, 0.0006157100000000 ] - [ 0.0005659300000000, -0.0005620100000000, -0.0017022500000000 ] - [ 0.0002095000000000, 0.0001419900000000, -0.0004821400000000 ] - [ -0.0001040200000000, 0.0007691600000000, 0.0016821000000000 ] - [ 0.0000491800000000, -0.0000157900000000, 0.0004558000000000 ] - [ -0.0013261300000000, -0.0014681200000000, -0.0111222600000000 ] - [ -0.0001709900000000, -0.0010738600000000, -0.0006658700000000 ] - [ -0.0027759300000000, -0.0047655100000000, 0.0072522600000000 ] - [ -0.0002978200000000, 0.0006859200000000, 0.0006239500000000 ] - [ 0.0002095000000000, -0.0001419900000000, -0.0004821400000000 ] - [ 0.0005659300000000, 0.0005620100000000, -0.0017022500000000 ] - [ 0.0000491800000000, 0.0000157900000000, 0.0004558000000000 ] - [ -0.0001040200000000, -0.0007691600000000, 0.0016821000000000 ] - [ -0.0001709900000000, 0.0010738600000000, -0.0006658700000000 ] - [ -0.0013261300000000, 0.0014681200000000, -0.0111222600000000 ] - [ -0.0002978200000000, -0.0006859200000000, 0.0006239500000000 ] - [ -0.0027759300000000, 0.0047655100000000, 0.0072522600000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005711200000000, -0.0012664300000000, -0.0015454900000000 ] - [ 0.0003872500000000, 0.0009651300000000, -0.0003783100000000 ] - [ -0.0009295400000000, -0.0060635500000000, 0.0034150800000000 ] - [ 0.0007937400000000, 0.0021176000000000, 0.0001915000000000 ] - [ -0.0057307000000000, -0.0009586700000000, -0.0016656300000000 ] - [ -0.0012562700000000, 0.0001481500000000, -0.0003354100000000 ] - [ -0.0014809600000000, -0.0002191100000000, 0.0001221100000000 ] - [ -0.0010660700000000, 0.0001721300000000, -0.0002588200000000 ] - [ 0.0779673900000000, 0.0597630700000000, -0.0275429500000000 ] - [ 0.0007870400000000, 0.0014451800000000, 0.0005671800000000 ] - [ 0.0007735700000000, 0.0005167000000000, 0.0004036400000000 ] - [ 0.0002046400000000, 0.0002283400000000, 0.0001935200000000 ] - [ 0.0002198700000000, 0.0006511600000000, 0.0008308500000000 ] - [ -0.0014315000000000, -0.0024062500000000, 0.0023715600000000 ] - [ -0.0005520500000000, 0.0011247400000000, -0.0005534800000000 ] - [ -0.0022275300000000, -0.0023644100000000, -0.0025035100000000 ] - [ 0.0779673900000000, -0.0597630700000000, -0.0275429500000000 ] - [ 0.0007870400000000, -0.0014451800000000, 0.0005671800000000 ] - [ 0.0007735700000000, -0.0005167000000000, 0.0004036400000000 ] - [ 0.0002046400000000, -0.0002283400000000, 0.0001935200000000 ] - [ -0.0014315000000000, 0.0024062500000000, 0.0023715600000000 ] - [ 0.0002198700000000, -0.0006511600000000, 0.0008308500000000 ] - [ -0.0022275300000000, 0.0023644100000000, -0.0025035100000000 ] - [ -0.0005520500000000, -0.0011247400000000, -0.0005534800000000 ] - [ 0.0003872500000000, -0.0009651300000000, -0.0003783100000000 ] - [ 0.0005711200000000, 0.0012664300000000, -0.0015454900000000 ] - [ 0.0007937400000000, -0.0021176000000000, 0.0001915000000000 ] - [ -0.0009295400000000, 0.0060635500000000, 0.0034150800000000 ] - [ -0.0057307000000000, 0.0009586700000000, -0.0016656300000000 ] - [ -0.0012562700000000, -0.0001481500000000, -0.0003354100000000 ] - [ -0.0014809600000000, 0.0002191100000000, 0.0001221100000000 ] - [ -0.0010660700000000, -0.0001721300000000, -0.0002588200000000 ] - [ 0.1650590100000000, 0.0000000000000000, 0.0487703600000000 ] - [ 0.0019993100000000, 0.0000000000000000, 0.0005617600000000 ] - [ 0.0020734400000000, 0.0000000000000000, 0.0004357100000000 ] - [ 0.0012517300000000, 0.0000000000000000, 0.0005028000000000 ] - [ -0.0026011800000000, 0.0000974400000000, 0.0005847200000000 ] - [ -0.0026011800000000, -0.0000974400000000, 0.0005847200000000 ] - [ -0.0029791100000000, 0.0002610300000000, 0.0003855000000000 ] - [ -0.0029791100000000, -0.0002610300000000, 0.0003855000000000 ] - [ 0.0010017500000000, -0.0020425100000000, -0.0018201000000000 ] - [ 0.0010017500000000, 0.0020425100000000, -0.0018201000000000 ] - [ 0.0035476600000000, -0.0005224600000000, -0.0012298500000000 ] - [ 0.0035476600000000, 0.0005224600000000, -0.0012298500000000 ] - [ -0.0067184800000000, 0.0000000000000000, 0.0005035200000000 ] - [ 0.0000315300000000, 0.0000000000000000, -0.0002679600000000 ] - [ -0.0004197200000000, 0.0000000000000000, 0.0000056100000000 ] - [ 0.0002100800000000, 0.0000000000000000, -0.0004827600000000 ] - [ -0.0019452300000000, 0.0000000000000000, 0.0001104200000000 ] - [ -0.0003671600000000, 0.0000000000000000, 0.0005120600000000 ] - [ -0.0037078200000000, 0.0000000000000000, 0.0019082700000000 ] - [ -0.0005221400000000, 0.0000000000000000, 0.0004121800000000 ] - [ 0.0014570600000000, -0.0038372500000000, 0.0001904600000000 ] - [ 0.0014570600000000, 0.0038372500000000, 0.0001904600000000 ] - [ 0.0003044100000000, -0.0003986300000000, 0.0004280000000000 ] - [ 0.0003044100000000, 0.0003986300000000, 0.0004280000000000 ] - [ -0.0021613600000000, 0.0009549400000000, -0.0001608000000000 ] - [ -0.0021613600000000, -0.0009549400000000, -0.0001608000000000 ] - [ -0.0007766500000000, 0.0003781300000000, -0.0014510600000000 ] - [ -0.0007766500000000, -0.0003781300000000, -0.0014510600000000 ] - [ 0.0060279700000000, 0.0000000000000000, -0.0009092400000000 ] - [ 0.0008049400000000, 0.0000000000000000, -0.0005823100000000 ] - [ 0.0419255000000000, 0.0000000000000000, -0.0071737000000000 ] - [ 0.0010026100000000, 0.0000000000000000, -0.0010932200000000 ] - [ -0.3752554500000000, 0.0000000000000000, 0.0106022800000000 ] - [ -0.0019246700000000, 0.0000000000000000, 0.0006749300000000 ] - [ -0.0006487100000000, 0.0000000000000000, 0.0000671400000000 ] - [ -0.0005757000000000, 0.0000000000000000, -0.0000142900000000 ] - [ 0.0022433400000000, -0.0019148100000000, -0.0011466600000000 ] - [ 0.0022433400000000, 0.0019148100000000, -0.0011466600000000 ] - [ 0.0022503500000000, -0.0018454800000000, 0.0010410600000000 ] - [ 0.0022503500000000, 0.0018454800000000, 0.0010410600000000 ] - [ -0.0006492600000000, 0.0012687400000000, 0.0007084700000000 ] - [ -0.0006492600000000, -0.0012687400000000, 0.0007084700000000 ] - [ -0.0038973900000000, 0.0071477500000000, -0.0009581000000000 ] - [ -0.0038973900000000, -0.0071477500000000, -0.0009581000000000 ] - [ 0.0078295500000000, 0.0000000000000000, 0.0011047100000000 ] - [ 0.0012469200000000, 0.0000000000000000, 0.0002806400000000 ] - [ 0.0019217100000000, 0.0000000000000000, -0.0011092500000000 ] - [ 0.0011370600000000, 0.0000000000000000, 0.0004218900000000 ] - [ 0.0141885400000000, 0.0000000000000000, -0.0222567600000000 ] - [ -0.0001822600000000, 0.0000000000000000, -0.0006657700000000 ] - [ 0.0010162700000000, 0.0000000000000000, 0.0086958600000000 ] - [ -0.0005412300000000, 0.0000000000000000, 0.0002014700000000 ] - [ 0.0012199900000000, -0.0092959900000000, 0.0032741700000000 ] - [ 0.0012199900000000, 0.0092959900000000, 0.0032741700000000 ] - [ -0.0014140500000000, -0.0004279500000000, -0.0009070100000000 ] - [ -0.0014140500000000, 0.0004279500000000, -0.0009070100000000 ] - [ 0.0019070000000000, 0.0017494100000000, 0.0011899100000000 ] - [ 0.0019070000000000, -0.0017494100000000, 0.0011899100000000 ] - [ 0.0018705000000000, 0.0012594600000000, -0.0006629000000000 ] - [ 0.0018705000000000, -0.0012594600000000, -0.0006629000000000 ] - [ 0.0008946200000000, 0.0000000000000000, 0.0019587400000000 ] - [ 0.0002956300000000, 0.0000000000000000, 0.0004063300000000 ] - [ 0.0227893700000000, 0.0000000000000000, -0.0076247500000000 ] - [ 0.0004509600000000, 0.0000000000000000, 0.0005431300000000 ] - [ -0.0116032300000000, 0.0168115700000000, 0.0143910100000000 ] - [ -0.0016848700000000, -0.0005960200000000, -0.0003775300000000 ] - [ -0.0026186000000000, 0.0016029300000000, -0.0044851500000000 ] - [ -0.0009316400000000, -0.0004356200000000, -0.0000503300000000 ] - [ 0.0016021900000000, 0.0005381800000000, -0.0005799700000000 ] - [ 0.0007109500000000, 0.0002876900000000, -0.0001370700000000 ] - [ 0.0052659800000000, -0.0002298700000000, 0.0002316800000000 ] - [ 0.0012320900000000, 0.0004909400000000, -0.0000201700000000 ] - [ -0.0016848700000000, 0.0005960200000000, -0.0003775300000000 ] - [ -0.0116032300000000, -0.0168115700000000, 0.0143910100000000 ] - [ -0.0009316400000000, 0.0004356200000000, -0.0000503300000000 ] - [ -0.0026186000000000, -0.0016029300000000, -0.0044851500000000 ] - [ 0.0007109500000000, -0.0002876900000000, -0.0001370700000000 ] - [ 0.0016021900000000, -0.0005381800000000, -0.0005799700000000 ] - [ 0.0012320900000000, -0.0004909400000000, -0.0000201700000000 ] - [ 0.0052659800000000, 0.0002298700000000, 0.0002316800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002564400000000, 0.0015960500000000, 0.0008958600000000 ] - [ 0.0004418100000000, -0.0006153100000000, -0.0002589100000000 ] - [ 0.0017716600000000, 0.0064487700000000, -0.0040743900000000 ] - [ 0.0000343300000000, -0.0017881700000000, -0.0008329900000000 ] - [ 0.0048795500000000, 0.0006220700000000, 0.0010346800000000 ] - [ 0.0004217900000000, -0.0004896500000000, -0.0003039000000000 ] - [ 0.0006481000000000, -0.0001270500000000, -0.0007662500000000 ] - [ 0.0002320000000000, -0.0005157300000000, -0.0003839100000000 ] - [ -0.0785175400000000, -0.0574915000000000, 0.0271518400000000 ] - [ -0.0016195500000000, -0.0011069000000000, 0.0000717700000000 ] - [ -0.0016001500000000, -0.0001716900000000, 0.0002368000000000 ] - [ -0.0010374400000000, 0.0001124700000000, 0.0004444000000000 ] - [ 0.0006159600000000, -0.0009967200000000, -0.0001943800000000 ] - [ 0.0022755100000000, 0.0020592300000000, -0.0017274900000000 ] - [ 0.0013941000000000, -0.0014547700000000, 0.0011999700000000 ] - [ 0.0030556700000000, 0.0019909200000000, 0.0031250400000000 ] - [ -0.0785175400000000, 0.0574915000000000, 0.0271518400000000 ] - [ -0.0016195500000000, 0.0011069000000000, 0.0000717700000000 ] - [ -0.0016001500000000, 0.0001716900000000, 0.0002368000000000 ] - [ -0.0010374400000000, -0.0001124700000000, 0.0004444000000000 ] - [ 0.0022755100000000, -0.0020592300000000, -0.0017274900000000 ] - [ 0.0006159600000000, 0.0009967200000000, -0.0001943800000000 ] - [ 0.0030556700000000, -0.0019909200000000, 0.0031250400000000 ] - [ 0.0013941000000000, 0.0014547700000000, 0.0011999700000000 ] - [ 0.0004418100000000, 0.0006153100000000, -0.0002589100000000 ] - [ 0.0002564400000000, -0.0015960500000000, 0.0008958600000000 ] - [ 0.0000343300000000, 0.0017881700000000, -0.0008329900000000 ] - [ 0.0017716600000000, -0.0064487700000000, -0.0040743900000000 ] - [ 0.0048795500000000, -0.0006220700000000, 0.0010346800000000 ] - [ 0.0004217900000000, 0.0004896500000000, -0.0003039000000000 ] - [ 0.0006481000000000, 0.0001270500000000, -0.0007662500000000 ] - [ 0.0002320000000000, 0.0005157300000000, -0.0003839100000000 ] - [ -0.1743378800000000, 0.0000000000000000, -0.0533125200000000 ] - [ -0.0004035000000000, 0.0000000000000000, 0.0003103500000000 ] - [ -0.0004866100000000, 0.0000000000000000, 0.0004321800000000 ] - [ 0.0003357600000000, 0.0000000000000000, 0.0003600000000000 ] - [ 0.0010036000000000, -0.0000966000000000, 0.0002856100000000 ] - [ 0.0010036000000000, 0.0000966000000000, 0.0002856100000000 ] - [ 0.0013793800000000, -0.0002535500000000, 0.0004821500000000 ] - [ 0.0013793800000000, 0.0002535500000000, 0.0004821500000000 ] - [ -0.0025967400000000, 0.0020408500000000, 0.0009474200000000 ] - [ -0.0025967400000000, -0.0020408500000000, 0.0009474200000000 ] - [ -0.0051562700000000, 0.0005104500000000, 0.0003659700000000 ] - [ -0.0051562700000000, -0.0005104500000000, 0.0003659700000000 ] - [ 0.0082625200000000, 0.0000000000000000, -0.0013495100000000 ] - [ 0.0015621600000000, 0.0000000000000000, -0.0005984100000000 ] - [ 0.0020117000000000, 0.0000000000000000, -0.0008764600000000 ] - [ 0.0013842400000000, 0.0000000000000000, -0.0003863700000000 ] - [ 0.0022810500000000, 0.0000000000000000, 0.0010917700000000 ] - [ 0.0007119400000000, 0.0000000000000000, 0.0006787800000000 ] - [ 0.0040564800000000, 0.0000000000000000, -0.0007050800000000 ] - [ 0.0008666300000000, 0.0000000000000000, 0.0007809800000000 ] - [ -0.0018170400000000, 0.0038432300000000, 0.0010114200000000 ] - [ -0.0018170400000000, -0.0038432300000000, 0.0010114200000000 ] - [ -0.0006567100000000, 0.0003943100000000, 0.0007720800000000 ] - [ -0.0006567100000000, -0.0003943100000000, 0.0007720800000000 ] - [ 0.0018205300000000, -0.0009477700000000, -0.0010269400000000 ] - [ 0.0018205300000000, 0.0009477700000000, -0.0010269400000000 ] - [ 0.0004318700000000, -0.0003741800000000, 0.0002549800000000 ] - [ 0.0004318700000000, 0.0003741800000000, 0.0002549800000000 ] - [ -0.0056732000000000, 0.0000000000000000, -0.0002960500000000 ] - [ -0.0004593600000000, 0.0000000000000000, -0.0006178800000000 ] - [ -0.0415520300000000, 0.0000000000000000, 0.0045223500000000 ] - [ -0.0006567600000000, 0.0000000000000000, -0.0001007300000000 ] - [ 0.3857457300000000, 0.0000000000000000, -0.0017157700000000 ] - [ 0.0022352600000000, 0.0000000000000000, -0.0009439600000000 ] - [ 0.0009462600000000, 0.0000000000000000, -0.0003304000000000 ] - [ 0.0008756600000000, 0.0000000000000000, -0.0002477400000000 ] - [ -0.0025551800000000, 0.0019083900000000, 0.0008811200000000 ] - [ -0.0025551800000000, -0.0019083900000000, 0.0008811200000000 ] - [ -0.0025477800000000, 0.0018222200000000, -0.0012938200000000 ] - [ -0.0025477800000000, -0.0018222200000000, -0.0012938200000000 ] - [ 0.0003492500000000, -0.0012625100000000, -0.0004391500000000 ] - [ 0.0003492500000000, 0.0012625100000000, -0.0004391500000000 ] - [ 0.0036343500000000, -0.0071803200000000, 0.0012049700000000 ] - [ 0.0036343500000000, 0.0071803200000000, 0.0012049700000000 ] - [ -0.0074869800000000, 0.0000000000000000, -0.0008568000000000 ] - [ -0.0009436000000000, 0.0000000000000000, -0.0000173200000000 ] - [ -0.0016166600000000, 0.0000000000000000, 0.0013947800000000 ] - [ -0.0008350100000000, 0.0000000000000000, -0.0001612600000000 ] - [ -0.0142517500000000, 0.0000000000000000, 0.0213423800000000 ] - [ 0.0000465400000000, 0.0000000000000000, 0.0000362300000000 ] - [ -0.0011499300000000, 0.0000000000000000, -0.0092328100000000 ] - [ 0.0004059700000000, 0.0000000000000000, -0.0008316900000000 ] - [ -0.0011214600000000, 0.0092765800000000, -0.0039160200000000 ] - [ -0.0011214600000000, -0.0092765800000000, -0.0039160200000000 ] - [ 0.0015372900000000, 0.0004302800000000, 0.0002818700000000 ] - [ 0.0015372900000000, -0.0004302800000000, 0.0002818700000000 ] - [ -0.0017696600000000, -0.0017476400000000, -0.0005658500000000 ] - [ -0.0017696600000000, 0.0017476400000000, -0.0005658500000000 ] - [ -0.0017399200000000, -0.0012660400000000, 0.0013039500000000 ] - [ -0.0017399200000000, 0.0012660400000000, 0.0013039500000000 ] - [ -0.0010106400000000, 0.0000000000000000, -0.0013143900000000 ] - [ -0.0004239800000000, 0.0000000000000000, 0.0002254100000000 ] - [ -0.0230680600000000, 0.0000000000000000, 0.0082273100000000 ] - [ -0.0005810000000000, 0.0000000000000000, 0.0000839000000000 ] - [ 0.0116739000000000, -0.0167799700000000, -0.0143868600000000 ] - [ 0.0016915000000000, 0.0005876900000000, 0.0003764900000000 ] - [ 0.0026488500000000, -0.0016075800000000, 0.0044946800000000 ] - [ 0.0009342400000000, 0.0004339400000000, 0.0000501200000000 ] - [ -0.0016022100000000, -0.0005406200000000, 0.0005805200000000 ] - [ -0.0007107600000000, -0.0002872800000000, 0.0001381100000000 ] - [ -0.0052456600000000, 0.0002113100000000, -0.0002326800000000 ] - [ -0.0012330600000000, -0.0004873600000000, 0.0000161100000000 ] - [ 0.0016915000000000, -0.0005876900000000, 0.0003764900000000 ] - [ 0.0116739000000000, 0.0167799700000000, -0.0143868600000000 ] - [ 0.0009342400000000, -0.0004339400000000, 0.0000501200000000 ] - [ 0.0026488500000000, 0.0016075800000000, 0.0044946800000000 ] - [ -0.0007107600000000, 0.0002872800000000, 0.0001381100000000 ] - [ -0.0016022100000000, 0.0005406200000000, 0.0005805200000000 ] - [ -0.0012330600000000, 0.0004873600000000, 0.0000161100000000 ] - [ -0.0052456600000000, -0.0002113100000000, -0.0002326800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016568700000000, 0.0004084200000000, -0.0021567300000000 ] - [ 0.0010389200000000, -0.0010964500000000, -0.0000197400000000 ] - [ -0.0022109000000000, 0.0010949900000000, 0.0007554500000000 ] - [ 0.0022317500000000, -0.0021529400000000, -0.0010046400000000 ] - [ -0.0004702700000000, 0.0016932300000000, -0.0006825200000000 ] - [ -0.0002120500000000, -0.0019300400000000, -0.0000662100000000 ] - [ -0.0006118300000000, 0.0013221500000000, -0.0004023600000000 ] - [ -0.0002337900000000, -0.0015649100000000, -0.0003220000000000 ] - [ 0.0621279800000000, 0.1552843100000000, -0.0528471600000000 ] - [ -0.0011695200000000, -0.0050916800000000, -0.0001434000000000 ] - [ -0.0001025500000000, 0.0022324500000000, 0.0002417200000000 ] - [ -0.0004657500000000, -0.0016179800000000, 0.0006234700000000 ] - [ 0.0005553400000000, -0.0016611500000000, -0.0003785000000000 ] - [ -0.0016210400000000, 0.0011569700000000, 0.0027615200000000 ] - [ 0.0018394300000000, -0.0025814700000000, 0.0018695100000000 ] - [ -0.0029510300000000, -0.0006963600000000, -0.0036639200000000 ] - [ -0.0582884700000000, 0.1480059200000000, 0.0492326400000000 ] - [ 0.0003322900000000, -0.0054407000000000, 0.0007890800000000 ] - [ -0.0007342000000000, 0.0018776500000000, 0.0004008200000000 ] - [ -0.0003739600000000, -0.0019586000000000, 0.0000116200000000 ] - [ 0.0024715500000000, 0.0014852000000000, -0.0021400400000000 ] - [ 0.0002762300000000, -0.0013003300000000, 0.0010133300000000 ] - [ 0.0037707900000000, -0.0003620800000000, 0.0042953400000000 ] - [ -0.0010115800000000, -0.0022358100000000, -0.0012328300000000 ] - [ -0.0002041300000000, -0.0014465300000000, -0.0006175400000000 ] - [ 0.0024951000000000, 0.0000734700000000, 0.0015168100000000 ] - [ -0.0013762100000000, -0.0024901000000000, 0.0003603300000000 ] - [ 0.0030649600000000, 0.0007763100000000, -0.0014028900000000 ] - [ -0.0003629200000000, 0.0020469100000000, 0.0000424000000000 ] - [ -0.0006178900000000, -0.0015885800000000, -0.0005725600000000 ] - [ -0.0002150400000000, 0.0016759800000000, -0.0002373400000000 ] - [ -0.0005968500000000, -0.0012202700000000, -0.0003199100000000 ] - [ 0.0013468500000000, 0.0440440600000000, 0.0006363900000000 ] - [ 0.0008010800000000, -0.0025125300000000, 0.0004371100000000 ] - [ 0.0007947600000000, 0.0017600600000000, 0.0004343800000000 ] - [ 0.0007972700000000, -0.0018668900000000, 0.0004286200000000 ] - [ -0.0001048900000000, -0.0002973600000000, -0.0004464800000000 ] - [ -0.0014898300000000, -0.0002899500000000, 0.0013181600000000 ] - [ 0.0003312300000000, -0.0005229900000000, 0.0004425500000000 ] - [ -0.0019316100000000, -0.0005196800000000, 0.0004311000000000 ] - [ -0.0016930800000000, -0.0013444000000000, -0.0024292400000000 ] - [ 0.0000882000000000, -0.0013367300000000, 0.0015581300000000 ] - [ -0.0048917800000000, -0.0046605000000000, 0.0039630100000000 ] - [ 0.0033279800000000, -0.0047132200000000, -0.0048683600000000 ] - [ 0.0008070800000000, 0.0033386000000000, -0.0004347000000000 ] - [ 0.0007983300000000, -0.0017059200000000, -0.0004340700000000 ] - [ 0.0008059000000000, 0.0016777700000000, -0.0004338000000000 ] - [ 0.0007992500000000, -0.0013386500000000, -0.0004366500000000 ] - [ 0.0001741300000000, 0.0012850000000000, 0.0005914900000000 ] - [ 0.0001728900000000, -0.0011537500000000, 0.0005913800000000 ] - [ 0.0001722700000000, 0.0018209600000000, 0.0006014100000000 ] - [ 0.0001733900000000, -0.0014716900000000, 0.0005938300000000 ] - [ -0.0037847000000000, -0.0023508200000000, 0.0001353100000000 ] - [ 0.0034654100000000, -0.0023571800000000, 0.0010668900000000 ] - [ -0.0004072900000000, 0.0000493300000000, 0.0004505700000000 ] - [ 0.0000640500000000, 0.0000564200000000, 0.0007323800000000 ] - [ 0.0031520700000000, -0.0019170700000000, -0.0018643500000000 ] - [ -0.0034886000000000, -0.0019015500000000, 0.0006857200000000 ] - [ 0.0004561800000000, -0.0004845200000000, 0.0005747100000000 ] - [ -0.0007997000000000, -0.0004793900000000, -0.0017650400000000 ] - [ 0.0001690900000000, 0.0063313900000000, -0.0005946500000000 ] - [ 0.0001699900000000, -0.0017088900000000, -0.0005945900000000 ] - [ 0.0002171500000000, 0.0404644300000000, -0.0013107200000000 ] - [ 0.0001703700000000, -0.0025389500000000, -0.0005938600000000 ] - [ -0.0050984500000000, -0.3990346300000000, 0.0048264300000000 ] - [ 0.0001539500000000, 0.0058267700000000, -0.0001347800000000 ] - [ 0.0001526300000000, -0.0019401900000000, -0.0001315300000000 ] - [ 0.0001522400000000, 0.0024274700000000, -0.0001299500000000 ] - [ -0.0019957400000000, 0.0020127100000000, 0.0029409500000000 ] - [ 0.0016735700000000, 0.0019935700000000, -0.0031980600000000 ] - [ -0.0020612200000000, 0.0020018700000000, -0.0018395700000000 ] - [ 0.0017619300000000, 0.0019999700000000, 0.0015868500000000 ] - [ 0.0011159700000000, 0.0009008600000000, 0.0009536700000000 ] - [ -0.0014127000000000, 0.0008949400000000, -0.0006866100000000 ] - [ 0.0069741800000000, 0.0033175700000000, -0.0014652100000000 ] - [ -0.0073524400000000, 0.0033252300000000, 0.0017210900000000 ] - [ 0.0001466700000000, -0.0021050200000000, 0.0001321700000000 ] - [ 0.0001493800000000, 0.0023598900000000, 0.0001291500000000 ] - [ 0.0001460100000000, -0.0023024800000000, 0.0001343400000000 ] - [ 0.0001492700000000, 0.0019966200000000, 0.0001290800000000 ] - [ -0.0001029400000000, -0.0238589800000000, -0.0002724800000000 ] - [ -0.0000612400000000, 0.0029153600000000, -0.0003184100000000 ] - [ -0.0000740400000000, -0.0057116500000000, -0.0003302600000000 ] - [ -0.0000619700000000, 0.0028496600000000, -0.0003143500000000 ] - [ -0.0067702200000000, 0.0173658200000000, -0.0055497500000000 ] - [ 0.0069902000000000, 0.0174484600000000, 0.0048889500000000 ] - [ -0.0000237700000000, 0.0005244900000000, 0.0007652300000000 ] - [ 0.0001594200000000, 0.0005119600000000, -0.0013860100000000 ] - [ 0.0012116400000000, 0.0001320300000000, 0.0007040200000000 ] - [ -0.0010923600000000, 0.0001235000000000, -0.0000787200000000 ] - [ 0.0006868000000000, 0.0002570500000000, -0.0005605100000000 ] - [ -0.0005634900000000, 0.0002514000000000, 0.0011988600000000 ] - [ -0.0000642500000000, -0.0023835700000000, 0.0003175500000000 ] - [ -0.0000670800000000, 0.0017740900000000, 0.0003163100000000 ] - [ -0.0000490400000000, -0.0038456000000000, 0.0003131600000000 ] - [ -0.0000693900000000, 0.0027392700000000, 0.0003136300000000 ] - [ 0.0157616500000000, 0.0047948900000000, 0.0218284700000000 ] - [ -0.0003734400000000, 0.0035828700000000, -0.0009775700000000 ] - [ 0.0016119200000000, -0.0018955300000000, -0.0074529800000000 ] - [ -0.0000325600000000, 0.0030610500000000, 0.0018598000000000 ] - [ -0.0007194900000000, -0.0015866200000000, 0.0004815500000000 ] - [ 0.0004456500000000, 0.0014823100000000, -0.0002583200000000 ] - [ -0.0037397600000000, -0.0020898600000000, -0.0001608900000000 ] - [ 0.0010439300000000, 0.0022785800000000, -0.0000922100000000 ] - [ 0.0003786200000000, 0.0035848700000000, 0.0009653300000000 ] - [ -0.0158188300000000, 0.0047771500000000, -0.0220248900000000 ] - [ 0.0000316000000000, 0.0030494100000000, -0.0018397800000000 ] - [ -0.0016250000000000, -0.0019383000000000, 0.0075073000000000 ] - [ -0.0004475900000000, 0.0014869200000000, 0.0002613100000000 ] - [ 0.0007140700000000, -0.0015922800000000, -0.0004772800000000 ] - [ -0.0010464300000000, 0.0022831600000000, 0.0000873700000000 ] - [ 0.0037311800000000, -0.0021004200000000, 0.0001471500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007874700000000, -0.0007020600000000, -0.0031874600000000 ] - [ 0.0002964300000000, 0.0004624300000000, -0.0013284300000000 ] - [ 0.0036589300000000, 0.0023138400000000, 0.0036837500000000 ] - [ 0.0009720100000000, -0.0008990400000000, 0.0004767100000000 ] - [ -0.0009249400000000, -0.0009355700000000, -0.0001699700000000 ] - [ -0.0003538600000000, 0.0000302300000000, -0.0000991300000000 ] - [ -0.0003329100000000, 0.0001462900000000, -0.0006920100000000 ] - [ -0.0001772800000000, -0.0004339900000000, -0.0005412100000000 ] - [ -0.0287464900000000, -0.0502099700000000, 0.0679062400000000 ] - [ -0.0008979100000000, -0.0006282600000000, 0.0006548200000000 ] - [ -0.0013000300000000, -0.0011543900000000, -0.0075778200000000 ] - [ -0.0005384600000000, 0.0003927100000000, -0.0001553500000000 ] - [ 0.0004008100000000, -0.0008069600000000, -0.0003522100000000 ] - [ 0.0015739000000000, 0.0018057500000000, -0.0018451500000000 ] - [ 0.0009855100000000, 0.0006134600000000, 0.0014486900000000 ] - [ -0.0028454400000000, -0.0043941700000000, 0.0024501300000000 ] - [ -0.0287464900000000, 0.0502099700000000, 0.0679062400000000 ] - [ -0.0008979100000000, 0.0006282600000000, 0.0006548200000000 ] - [ -0.0013000300000000, 0.0011543900000000, -0.0075778200000000 ] - [ -0.0005384600000000, -0.0003927100000000, -0.0001553500000000 ] - [ 0.0015739000000000, -0.0018057500000000, -0.0018451500000000 ] - [ 0.0004008100000000, 0.0008069600000000, -0.0003522100000000 ] - [ -0.0028454400000000, 0.0043941700000000, 0.0024501300000000 ] - [ 0.0009855100000000, -0.0006134600000000, 0.0014486900000000 ] - [ 0.0002964300000000, -0.0004624300000000, -0.0013284300000000 ] - [ -0.0007874700000000, 0.0007020600000000, -0.0031874600000000 ] - [ 0.0009720100000000, 0.0008990400000000, 0.0004767100000000 ] - [ 0.0036589300000000, -0.0023138400000000, 0.0036837500000000 ] - [ -0.0009249400000000, 0.0009355700000000, -0.0001699700000000 ] - [ -0.0003538600000000, -0.0000302300000000, -0.0000991300000000 ] - [ -0.0003329100000000, -0.0001462900000000, -0.0006920100000000 ] - [ -0.0001772800000000, 0.0004339900000000, -0.0005412100000000 ] - [ 0.0523404700000000, 0.0000000000000000, 0.0652724200000000 ] - [ 0.0004224600000000, 0.0000000000000000, 0.0009532900000000 ] - [ 0.0018094500000000, 0.0000000000000000, -0.0082008500000000 ] - [ 0.0007107100000000, 0.0000000000000000, -0.0001967100000000 ] - [ -0.0003577500000000, -0.0002897300000000, -0.0002734500000000 ] - [ -0.0003577500000000, 0.0002897300000000, -0.0002734500000000 ] - [ -0.0013486100000000, 0.0006465600000000, 0.0010305800000000 ] - [ -0.0013486100000000, -0.0006465600000000, 0.0010305800000000 ] - [ -0.0010834100000000, -0.0017484100000000, -0.0035908400000000 ] - [ -0.0010834100000000, 0.0017484100000000, -0.0035908400000000 ] - [ -0.0004704700000000, 0.0044256300000000, 0.0037941300000000 ] - [ -0.0004704700000000, -0.0044256300000000, 0.0037941300000000 ] - [ 0.0039262400000000, 0.0000000000000000, 0.0002404300000000 ] - [ 0.0009824300000000, 0.0000000000000000, -0.0002904700000000 ] - [ -0.0031937600000000, 0.0000000000000000, -0.0021466900000000 ] - [ 0.0009129300000000, 0.0000000000000000, -0.0006011400000000 ] - [ 0.0005059700000000, 0.0000000000000000, -0.0009670100000000 ] - [ 0.0002508200000000, 0.0000000000000000, 0.0003328900000000 ] - [ -0.0008961200000000, 0.0000000000000000, 0.0026031500000000 ] - [ 0.0003817300000000, 0.0000000000000000, 0.0008931300000000 ] - [ -0.0017555000000000, -0.0024524400000000, 0.0035655500000000 ] - [ -0.0017555000000000, 0.0024524400000000, 0.0035655500000000 ] - [ 0.0015025100000000, 0.0026474900000000, -0.0031361600000000 ] - [ 0.0015025100000000, -0.0026474900000000, -0.0031361600000000 ] - [ 0.0011243100000000, -0.0010809500000000, -0.0003410200000000 ] - [ 0.0011243100000000, 0.0010809500000000, -0.0003410200000000 ] - [ -0.0005437300000000, 0.0006658300000000, -0.0013980300000000 ] - [ -0.0005437300000000, -0.0006658300000000, -0.0013980300000000 ] - [ 0.0003808600000000, 0.0000000000000000, -0.0134673100000000 ] - [ 0.0001878900000000, 0.0000000000000000, -0.0013400900000000 ] - [ -0.0026846100000000, 0.0000000000000000, 0.2461233800000000 ] - [ -0.0002507700000000, 0.0000000000000000, 0.0002869400000000 ] - [ 0.0066111200000000, 0.0000000000000000, -0.5076603400000000 ] - [ 0.0009638800000000, 0.0000000000000000, -0.0017537300000000 ] - [ 0.0003489900000000, 0.0000000000000000, 0.0152064900000000 ] - [ 0.0002677800000000, 0.0000000000000000, 0.0009671300000000 ] - [ -0.0013198800000000, 0.0017042500000000, 0.0006663800000000 ] - [ -0.0013198800000000, -0.0017042500000000, 0.0006663800000000 ] - [ 0.0008622600000000, -0.0030725100000000, 0.0006575800000000 ] - [ 0.0008622600000000, 0.0030725100000000, 0.0006575800000000 ] - [ 0.0004207900000000, 0.0008145000000000, 0.0045575900000000 ] - [ 0.0004207900000000, -0.0008145000000000, 0.0045575900000000 ] - [ -0.0012302200000000, -0.0015851400000000, -0.0062808700000000 ] - [ -0.0012302200000000, 0.0015851400000000, -0.0062808700000000 ] - [ -0.0008260100000000, 0.0000000000000000, 0.0018518400000000 ] - [ 0.0000019400000000, 0.0000000000000000, 0.0003164000000000 ] - [ 0.0014042700000000, 0.0000000000000000, -0.0016155700000000 ] - [ -0.0001407800000000, 0.0000000000000000, -0.0000385000000000 ] - [ -0.0190015300000000, 0.0000000000000000, 0.0164695000000000 ] - [ -0.0001550500000000, 0.0000000000000000, -0.0000861800000000 ] - [ 0.0186629200000000, 0.0000000000000000, 0.0115504100000000 ] - [ 0.0001010300000000, 0.0000000000000000, -0.0004551300000000 ] - [ 0.0001755800000000, 0.0019367600000000, -0.0070212100000000 ] - [ 0.0001755800000000, -0.0019367600000000, -0.0070212100000000 ] - [ 0.0005466200000000, -0.0011317900000000, 0.0022678800000000 ] - [ 0.0005466200000000, 0.0011317900000000, 0.0022678800000000 ] - [ 0.0004288900000000, 0.0008690200000000, 0.0005261900000000 ] - [ 0.0004288900000000, -0.0008690200000000, 0.0005261900000000 ] - [ -0.0009408000000000, -0.0007363100000000, 0.0006335900000000 ] - [ -0.0009408000000000, 0.0007363100000000, 0.0006335900000000 ] - [ -0.0013177100000000, 0.0000000000000000, 0.0032917200000000 ] - [ -0.0001821200000000, 0.0000000000000000, 0.0008787000000000 ] - [ 0.0002325000000000, 0.0000000000000000, -0.0077102500000000 ] - [ -0.0001826400000000, 0.0000000000000000, -0.0004277000000000 ] - [ 0.0121112600000000, 0.0196682300000000, 0.0204292900000000 ] - [ 0.0003699300000000, -0.0011545300000000, 0.0003354200000000 ] - [ -0.0100292700000000, -0.0162640200000000, 0.0133720900000000 ] - [ 0.0001608100000000, 0.0015987900000000, 0.0003806100000000 ] - [ -0.0000678500000000, -0.0006629300000000, 0.0022126000000000 ] - [ -0.0001042200000000, -0.0000700300000000, 0.0007632500000000 ] - [ -0.0003641100000000, 0.0008444700000000, -0.0030715900000000 ] - [ -0.0003576300000000, -0.0001009400000000, -0.0008912400000000 ] - [ 0.0003699300000000, 0.0011545300000000, 0.0003354200000000 ] - [ 0.0121112600000000, -0.0196682300000000, 0.0204292900000000 ] - [ 0.0001608100000000, -0.0015987900000000, 0.0003806100000000 ] - [ -0.0100292700000000, 0.0162640200000000, 0.0133720900000000 ] - [ -0.0001042200000000, 0.0000700300000000, 0.0007632500000000 ] - [ -0.0000678500000000, 0.0006629300000000, 0.0022126000000000 ] - [ -0.0003576300000000, 0.0001009400000000, -0.0008912400000000 ] - [ -0.0003641100000000, -0.0008444700000000, -0.0030715900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0016298200000000, 0.0010491800000000, 0.0025493700000000 ] - [ 0.0005357800000000, -0.0001159900000000, 0.0006901600000000 ] - [ -0.0028250000000000, -0.0019690000000000, -0.0043103400000000 ] - [ -0.0001371400000000, 0.0012414600000000, -0.0011163700000000 ] - [ 0.0000856000000000, 0.0005879900000000, -0.0004749300000000 ] - [ -0.0004771600000000, -0.0003747100000000, -0.0005410700000000 ] - [ -0.0004950500000000, -0.0004972300000000, 0.0000586000000000 ] - [ -0.0006533400000000, 0.0000879800000000, -0.0000968100000000 ] - [ 0.0286585400000000, 0.0518789300000000, -0.0672453700000000 ] - [ 0.0000647400000000, 0.0009703900000000, -0.0000200700000000 ] - [ 0.0004688600000000, 0.0014966900000000, 0.0082456200000000 ] - [ -0.0002946900000000, -0.0000465400000000, 0.0007940500000000 ] - [ 0.0004283700000000, 0.0004603000000000, 0.0009848500000000 ] - [ -0.0007516100000000, -0.0021596000000000, 0.0024836700000000 ] - [ -0.0001475700000000, -0.0009548200000000, -0.0008032500000000 ] - [ 0.0036664600000000, 0.0040371600000000, -0.0018021800000000 ] - [ 0.0286585400000000, -0.0518789300000000, -0.0672453700000000 ] - [ 0.0000647400000000, -0.0009703900000000, -0.0000200700000000 ] - [ 0.0004688600000000, -0.0014966900000000, 0.0082456200000000 ] - [ -0.0002946900000000, 0.0000465400000000, 0.0007940500000000 ] - [ -0.0007516100000000, 0.0021596000000000, 0.0024836700000000 ] - [ 0.0004283700000000, -0.0004603000000000, 0.0009848500000000 ] - [ 0.0036664600000000, -0.0040371600000000, -0.0018021800000000 ] - [ -0.0001475700000000, 0.0009548200000000, -0.0008032500000000 ] - [ 0.0005357800000000, 0.0001159900000000, 0.0006901600000000 ] - [ 0.0016298200000000, -0.0010491800000000, 0.0025493700000000 ] - [ -0.0001371400000000, -0.0012414600000000, -0.0011163700000000 ] - [ -0.0028250000000000, 0.0019690000000000, -0.0043103400000000 ] - [ 0.0000856000000000, -0.0005879900000000, -0.0004749300000000 ] - [ -0.0004771600000000, 0.0003747100000000, -0.0005410700000000 ] - [ -0.0004950500000000, 0.0004972300000000, 0.0000586000000000 ] - [ -0.0006533400000000, -0.0000879800000000, -0.0000968100000000 ] - [ -0.0521500400000000, 0.0000000000000000, -0.0644244500000000 ] - [ 0.0011764800000000, 0.0000000000000000, -0.0000844200000000 ] - [ -0.0002105300000000, 0.0000000000000000, 0.0091036400000000 ] - [ 0.0008771500000000, 0.0000000000000000, 0.0010589900000000 ] - [ -0.0012412700000000, 0.0002912800000000, 0.0011388100000000 ] - [ -0.0012412700000000, -0.0002912800000000, 0.0011388100000000 ] - [ -0.0002512100000000, -0.0006447300000000, -0.0001597200000000 ] - [ -0.0002512100000000, 0.0006447300000000, -0.0001597200000000 ] - [ -0.0005042400000000, 0.0017604400000000, 0.0027277500000000 ] - [ -0.0005042400000000, -0.0017604400000000, 0.0027277500000000 ] - [ -0.0011161600000000, -0.0044200800000000, -0.0046458600000000 ] - [ -0.0011161600000000, 0.0044200800000000, -0.0046458600000000 ] - [ -0.0023396600000000, 0.0000000000000000, -0.0011213600000000 ] - [ 0.0006075800000000, 0.0000000000000000, -0.0005765400000000 ] - [ 0.0047767200000000, 0.0000000000000000, 0.0012829900000000 ] - [ 0.0006804300000000, 0.0000000000000000, -0.0002659800000000 ] - [ -0.0001628500000000, 0.0000000000000000, 0.0021480600000000 ] - [ 0.0000949000000000, 0.0000000000000000, 0.0008575500000000 ] - [ 0.0012377500000000, 0.0000000000000000, -0.0013851200000000 ] - [ -0.0000364700000000, 0.0000000000000000, 0.0002973500000000 ] - [ 0.0014104000000000, 0.0024493800000000, -0.0023881100000000 ] - [ 0.0014104000000000, -0.0024493800000000, -0.0023881100000000 ] - [ -0.0018471200000000, -0.0026444700000000, 0.0043410400000000 ] - [ -0.0018471200000000, 0.0026444700000000, 0.0043410400000000 ] - [ -0.0014619600000000, 0.0010756600000000, -0.0008543300000000 ] - [ -0.0014619600000000, -0.0010756600000000, -0.0008543300000000 ] - [ 0.0001978400000000, -0.0006643600000000, 0.0002154400000000 ] - [ 0.0001978400000000, 0.0006643600000000, 0.0002154400000000 ] - [ -0.0000338600000000, 0.0000000000000000, 0.0123956500000000 ] - [ 0.0001564200000000, 0.0000000000000000, 0.0001400000000000 ] - [ 0.0025493200000000, 0.0000000000000000, -0.2303453600000000 ] - [ 0.0005947800000000, 0.0000000000000000, -0.0014763100000000 ] - [ -0.0058191000000000, 0.0000000000000000, 0.4905124000000000 ] - [ -0.0006549200000000, 0.0000000000000000, 0.0014870000000000 ] - [ -0.0000495700000000, 0.0000000000000000, -0.0155814500000000 ] - [ 0.0000309400000000, 0.0000000000000000, -0.0012315900000000 ] - [ 0.0010185200000000, -0.0017150600000000, -0.0009113100000000 ] - [ 0.0010185200000000, 0.0017150600000000, -0.0009113100000000 ] - [ -0.0011637900000000, 0.0030615100000000, -0.0009186600000000 ] - [ -0.0011637900000000, -0.0030615100000000, -0.0009186600000000 ] - [ -0.0007265200000000, -0.0008228400000000, -0.0042946300000000 ] - [ -0.0007265200000000, 0.0008228400000000, -0.0042946300000000 ] - [ 0.0009354900000000, 0.0016028900000000, 0.0065279200000000 ] - [ 0.0009354900000000, -0.0016028900000000, 0.0065279200000000 ] - [ 0.0011338700000000, 0.0000000000000000, -0.0015830300000000 ] - [ 0.0002989200000000, 0.0000000000000000, -0.0000501000000000 ] - [ -0.0010988000000000, 0.0000000000000000, 0.0018770100000000 ] - [ 0.0004421600000000, 0.0000000000000000, 0.0002960200000000 ] - [ 0.0191752200000000, 0.0000000000000000, -0.0172137500000000 ] - [ 0.0000236100000000, 0.0000000000000000, -0.0005417100000000 ] - [ -0.0187396500000000, 0.0000000000000000, -0.0121239000000000 ] - [ -0.0002314500000000, 0.0000000000000000, -0.0001786400000000 ] - [ -0.0000476100000000, -0.0019342100000000, 0.0063794300000000 ] - [ -0.0000476100000000, 0.0019342100000000, 0.0063794300000000 ] - [ -0.0004113300000000, 0.0011224700000000, -0.0029006200000000 ] - [ -0.0004113300000000, -0.0011224700000000, -0.0029006200000000 ] - [ -0.0002992100000000, -0.0008667800000000, 0.0001090700000000 ] - [ -0.0002992100000000, 0.0008667800000000, 0.0001090700000000 ] - [ 0.0010702300000000, 0.0007377000000000, -0.0000044300000000 ] - [ 0.0010702300000000, -0.0007377000000000, -0.0000044300000000 ] - [ 0.0011761000000000, 0.0000000000000000, -0.0026633800000000 ] - [ 0.0000498700000000, 0.0000000000000000, -0.0002495400000000 ] - [ -0.0003452100000000, 0.0000000000000000, 0.0083279400000000 ] - [ 0.0000510600000000, 0.0000000000000000, 0.0010558100000000 ] - [ -0.0123130400000000, -0.0199684400000000, -0.0205803300000000 ] - [ -0.0003684100000000, 0.0011539900000000, -0.0003300400000000 ] - [ 0.0100015700000000, 0.0162324100000000, -0.0133089100000000 ] - [ -0.0001595500000000, -0.0015966500000000, -0.0003832300000000 ] - [ 0.0000718900000000, 0.0006628000000000, -0.0022148400000000 ] - [ 0.0001047600000000, 0.0000699800000000, -0.0007641600000000 ] - [ 0.0003580500000000, -0.0008411400000000, 0.0030636600000000 ] - [ 0.0003554900000000, 0.0000997700000000, 0.0008882200000000 ] - [ -0.0003684100000000, -0.0011539900000000, -0.0003300400000000 ] - [ -0.0123130400000000, 0.0199684400000000, -0.0205803300000000 ] - [ -0.0001595500000000, 0.0015966500000000, -0.0003832300000000 ] - [ 0.0100015700000000, -0.0162324100000000, -0.0133089100000000 ] - [ 0.0001047600000000, -0.0000699800000000, -0.0007641600000000 ] - [ 0.0000718900000000, -0.0006628000000000, -0.0022148400000000 ] - [ 0.0003554900000000, -0.0000997700000000, 0.0008882200000000 ] - [ 0.0003580500000000, 0.0008411400000000, 0.0030636600000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0025031900000000, -0.0005115900000000, -0.0008017700000000 ] - [ -0.0006724600000000, 0.0008138600000000, -0.0000143700000000 ] - [ -0.0013283300000000, 0.0001514200000000, -0.0003136500000000 ] - [ -0.0004042800000000, 0.0006723200000000, 0.0000437000000000 ] - [ -0.0067598200000000, 0.0031685500000000, -0.0016760000000000 ] - [ -0.0010304300000000, -0.0003443900000000, -0.0005007700000000 ] - [ -0.0018082400000000, 0.0003516300000000, -0.0001174400000000 ] - [ -0.0009501000000000, -0.0001971200000000, -0.0003214600000000 ] - [ 0.0069963000000000, 0.0025919300000000, 0.0011356600000000 ] - [ 0.0001037000000000, -0.0003302500000000, 0.0000230300000000 ] - [ 0.0016774800000000, 0.0027785600000000, -0.0033806300000000 ] - [ 0.0001400100000000, 0.0001780700000000, 0.0003539200000000 ] - [ 0.0011579800000000, 0.0021528900000000, 0.0009159400000000 ] - [ 0.0086607800000000, 0.0004741000000000, -0.0006645700000000 ] - [ 0.0014925300000000, -0.0000679700000000, 0.0007511300000000 ] - [ 0.0028855800000000, -0.0000879600000000, -0.0000283900000000 ] - [ 0.0069963000000000, -0.0025919300000000, 0.0011356600000000 ] - [ 0.0001037000000000, 0.0003302500000000, 0.0000230300000000 ] - [ 0.0016774800000000, -0.0027785600000000, -0.0033806300000000 ] - [ 0.0001400100000000, -0.0001780700000000, 0.0003539200000000 ] - [ 0.0086607800000000, -0.0004741000000000, -0.0006645700000000 ] - [ 0.0011579800000000, -0.0021528900000000, 0.0009159400000000 ] - [ 0.0028855800000000, 0.0000879600000000, -0.0000283900000000 ] - [ 0.0014925300000000, 0.0000679700000000, 0.0007511300000000 ] - [ -0.0006724600000000, -0.0008138600000000, -0.0000143700000000 ] - [ -0.0025031900000000, 0.0005115900000000, -0.0008017700000000 ] - [ -0.0004042800000000, -0.0006723200000000, 0.0000437000000000 ] - [ -0.0013283300000000, -0.0001514200000000, -0.0003136500000000 ] - [ -0.0067598200000000, -0.0031685500000000, -0.0016760000000000 ] - [ -0.0010304300000000, 0.0003443900000000, -0.0005007700000000 ] - [ -0.0018082400000000, -0.0003516300000000, -0.0001174400000000 ] - [ -0.0009501000000000, 0.0001971200000000, -0.0003214600000000 ] - [ -0.0051466900000000, 0.0000000000000000, 0.0023860600000000 ] - [ 0.0006554900000000, 0.0000000000000000, 0.0006636300000000 ] - [ -0.0026518400000000, 0.0000000000000000, -0.0031869600000000 ] - [ 0.0008082600000000, 0.0000000000000000, 0.0006236100000000 ] - [ -0.0017164600000000, 0.0016713900000000, 0.0008138800000000 ] - [ -0.0017164600000000, -0.0016713900000000, 0.0008138800000000 ] - [ -0.0006667300000000, 0.0011986500000000, -0.0008597200000000 ] - [ -0.0006667300000000, -0.0011986500000000, -0.0008597200000000 ] - [ -0.0013909900000000, -0.0022498800000000, -0.0016822500000000 ] - [ -0.0013909900000000, 0.0022498800000000, -0.0016822500000000 ] - [ -0.0015196300000000, -0.0011919200000000, -0.0000107500000000 ] - [ -0.0015196300000000, 0.0011919200000000, -0.0000107500000000 ] - [ 0.0232261000000000, 0.0000000000000000, 0.0098426500000000 ] - [ 0.0007199300000000, 0.0000000000000000, -0.0004359000000000 ] - [ 0.0013682000000000, 0.0000000000000000, 0.0012937400000000 ] - [ 0.0008199300000000, 0.0000000000000000, -0.0000462000000000 ] - [ -0.0075761500000000, 0.0000000000000000, 0.0050435500000000 ] - [ -0.0003073000000000, 0.0000000000000000, 0.0006304600000000 ] - [ -0.0015211800000000, 0.0000000000000000, -0.0015607100000000 ] - [ -0.0002073700000000, 0.0000000000000000, 0.0004053600000000 ] - [ -0.0021591900000000, -0.0013705100000000, 0.0013515500000000 ] - [ -0.0021591900000000, 0.0013705100000000, 0.0013515500000000 ] - [ -0.0010352000000000, -0.0006063500000000, 0.0004320900000000 ] - [ -0.0010352000000000, 0.0006063500000000, 0.0004320900000000 ] - [ 0.0009419700000000, 0.0027434100000000, -0.0018961300000000 ] - [ 0.0009419700000000, -0.0027434100000000, -0.0018961300000000 ] - [ 0.0006822000000000, 0.0005118700000000, 0.0003212100000000 ] - [ 0.0006822000000000, -0.0005118700000000, 0.0003212100000000 ] - [ 0.0063866100000000, 0.0000000000000000, -0.0034245500000000 ] - [ 0.0006950300000000, 0.0000000000000000, -0.0007361900000000 ] - [ -0.0010185100000000, 0.0000000000000000, 0.0039774100000000 ] - [ 0.0004249400000000, 0.0000000000000000, -0.0005194400000000 ] - [ 0.0143567200000000, 0.0000000000000000, -0.0191091400000000 ] - [ 0.0000401800000000, 0.0000000000000000, -0.0002200600000000 ] - [ 0.0012344800000000, 0.0000000000000000, 0.0185319500000000 ] - [ -0.0003205400000000, 0.0000000000000000, 0.0000328400000000 ] - [ 0.0009900200000000, -0.0068618700000000, -0.0002601500000000 ] - [ 0.0009900200000000, 0.0068618700000000, -0.0002601500000000 ] - [ -0.0016291600000000, -0.0000923900000000, -0.0006078000000000 ] - [ -0.0016291600000000, 0.0000923900000000, -0.0006078000000000 ] - [ 0.0016902300000000, 0.0011463200000000, 0.0004928300000000 ] - [ 0.0016902300000000, -0.0011463200000000, 0.0004928300000000 ] - [ 0.0016591000000000, 0.0006230100000000, -0.0008692500000000 ] - [ 0.0016591000000000, -0.0006230100000000, -0.0008692500000000 ] - [ 0.0231831200000000, 0.0000000000000000, -0.0001163100000000 ] - [ 0.0006629100000000, 0.0000000000000000, 0.0002503400000000 ] - [ 0.0010981900000000, 0.0000000000000000, 0.0013823400000000 ] - [ 0.0005093400000000, 0.0000000000000000, 0.0002473800000000 ] - [ -0.1012732400000000, 0.0000000000000000, 0.0006518700000000 ] - [ -0.0013658400000000, 0.0000000000000000, 0.0001680600000000 ] - [ -0.0043876300000000, 0.0000000000000000, -0.0004626500000000 ] - [ -0.0007792000000000, 0.0000000000000000, -0.0004347700000000 ] - [ -0.0035019400000000, 0.0034781600000000, -0.0013940200000000 ] - [ -0.0035019400000000, -0.0034781600000000, -0.0013940200000000 ] - [ -0.0034920900000000, 0.0014120400000000, -0.0009504400000000 ] - [ -0.0034920900000000, -0.0014120400000000, -0.0009504400000000 ] - [ 0.0029376700000000, -0.0014051000000000, -0.0001128800000000 ] - [ 0.0029376700000000, 0.0014051000000000, -0.0001128800000000 ] - [ 0.0016749600000000, -0.0003393400000000, 0.0003196900000000 ] - [ 0.0016749600000000, 0.0003393400000000, 0.0003196900000000 ] - [ 0.0057236000000000, 0.0000000000000000, -0.0005270600000000 ] - [ 0.0007828100000000, 0.0000000000000000, 0.0003721700000000 ] - [ 0.0054273200000000, 0.0000000000000000, 0.0009622300000000 ] - [ 0.0008721900000000, 0.0000000000000000, 0.0004746800000000 ] - [ 0.0122853300000000, 0.0093911800000000, -0.0003673500000000 ] - [ 0.0000473300000000, -0.0011620500000000, -0.0000009100000000 ] - [ 0.0013962700000000, 0.0017558300000000, 0.0001220900000000 ] - [ -0.0000370200000000, -0.0006742100000000, -0.0002368700000000 ] - [ 0.0022041000000000, -0.0039976600000000, -0.0057063500000000 ] - [ 0.0003205200000000, 0.0007759200000000, -0.0006983500000000 ] - [ 0.0012950900000000, -0.0061505600000000, 0.0072858500000000 ] - [ 0.0001461900000000, 0.0008987300000000, 0.0005294800000000 ] - [ 0.0000473300000000, 0.0011620500000000, -0.0000009100000000 ] - [ 0.0122853300000000, -0.0093911800000000, -0.0003673500000000 ] - [ -0.0000370200000000, 0.0006742100000000, -0.0002368700000000 ] - [ 0.0013962700000000, -0.0017558300000000, 0.0001220900000000 ] - [ 0.0003205200000000, -0.0007759200000000, -0.0006983500000000 ] - [ 0.0022041000000000, 0.0039976600000000, -0.0057063500000000 ] - [ 0.0001461900000000, -0.0008987300000000, 0.0005294800000000 ] - [ 0.0012950900000000, 0.0061505600000000, 0.0072858500000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0033335900000000, 0.0008709000000000, 0.0001710200000000 ] - [ 0.0015034900000000, -0.0004702200000000, -0.0006221700000000 ] - [ 0.0021547100000000, 0.0002046200000000, -0.0003271000000000 ] - [ 0.0012352200000000, -0.0003310900000000, -0.0006849000000000 ] - [ 0.0059136400000000, -0.0035041300000000, 0.0010159400000000 ] - [ 0.0002037400000000, -0.0000066200000000, -0.0001355500000000 ] - [ 0.0009813800000000, -0.0006955000000000, -0.0005177400000000 ] - [ 0.0001213000000000, -0.0001508100000000, -0.0003174400000000 ] - [ -0.0080351200000000, -0.0021030500000000, -0.0002933900000000 ] - [ -0.0009384400000000, 0.0006774500000000, 0.0006152200000000 ] - [ -0.0025254400000000, -0.0024373600000000, 0.0040263400000000 ] - [ -0.0009743000000000, 0.0001677000000000, 0.0002821700000000 ] - [ -0.0003250700000000, -0.0025324100000000, -0.0002798200000000 ] - [ -0.0077911000000000, -0.0007251500000000, 0.0012718200000000 ] - [ -0.0006584800000000, -0.0002763800000000, -0.0001121200000000 ] - [ -0.0020485000000000, -0.0002609300000000, 0.0006646200000000 ] - [ -0.0080351200000000, 0.0021030500000000, -0.0002933900000000 ] - [ -0.0009384400000000, -0.0006774500000000, 0.0006152200000000 ] - [ -0.0025254400000000, 0.0024373600000000, 0.0040263400000000 ] - [ -0.0009743000000000, -0.0001677000000000, 0.0002821700000000 ] - [ -0.0077911000000000, 0.0007251500000000, 0.0012718200000000 ] - [ -0.0003250700000000, 0.0025324100000000, -0.0002798200000000 ] - [ -0.0020485000000000, 0.0002609300000000, 0.0006646200000000 ] - [ -0.0006584800000000, 0.0002763800000000, -0.0001121200000000 ] - [ 0.0015034900000000, 0.0004702200000000, -0.0006221700000000 ] - [ 0.0033335900000000, -0.0008709000000000, 0.0001710200000000 ] - [ 0.0012352200000000, 0.0003310900000000, -0.0006849000000000 ] - [ 0.0021547100000000, -0.0002046200000000, -0.0003271000000000 ] - [ 0.0059136400000000, 0.0035041300000000, 0.0010159400000000 ] - [ 0.0002037400000000, 0.0000066200000000, -0.0001355500000000 ] - [ 0.0009813800000000, 0.0006955000000000, -0.0005177400000000 ] - [ 0.0001213000000000, 0.0001508100000000, -0.0003174400000000 ] - [ 0.0067262100000000, 0.0000000000000000, -0.0015538600000000 ] - [ 0.0009418100000000, 0.0000000000000000, 0.0002056400000000 ] - [ 0.0042287700000000, 0.0000000000000000, 0.0040464400000000 ] - [ 0.0007833100000000, 0.0000000000000000, 0.0002437300000000 ] - [ 0.0001536400000000, -0.0016738300000000, 0.0000563500000000 ] - [ 0.0001536400000000, 0.0016738300000000, 0.0000563500000000 ] - [ -0.0009162000000000, -0.0011905200000000, 0.0017183300000000 ] - [ -0.0009162000000000, 0.0011905200000000, 0.0017183300000000 ] - [ -0.0002063200000000, 0.0022624900000000, 0.0008234800000000 ] - [ -0.0002063200000000, -0.0022624900000000, 0.0008234800000000 ] - [ -0.0000778600000000, 0.0011910200000000, -0.0008535100000000 ] - [ -0.0000778600000000, -0.0011910200000000, -0.0008535100000000 ] - [ -0.0201761900000000, 0.0000000000000000, -0.0098353300000000 ] - [ 0.0008697600000000, 0.0000000000000000, -0.0004249400000000 ] - [ 0.0002263100000000, 0.0000000000000000, -0.0021580600000000 ] - [ 0.0007724000000000, 0.0000000000000000, -0.0008229000000000 ] - [ 0.0078407900000000, 0.0000000000000000, -0.0038151000000000 ] - [ 0.0006568800000000, 0.0000000000000000, 0.0005631100000000 ] - [ 0.0018667400000000, 0.0000000000000000, 0.0027482200000000 ] - [ 0.0005532300000000, 0.0000000000000000, 0.0007815900000000 ] - [ 0.0018143200000000, 0.0013797200000000, -0.0001680100000000 ] - [ 0.0018143200000000, -0.0013797200000000, -0.0001680100000000 ] - [ 0.0006882200000000, 0.0006083400000000, 0.0007648100000000 ] - [ 0.0006882200000000, -0.0006083400000000, 0.0007648100000000 ] - [ -0.0012666700000000, -0.0027443100000000, 0.0007339500000000 ] - [ -0.0012666700000000, 0.0027443100000000, 0.0007339500000000 ] - [ -0.0010213800000000, -0.0005113600000000, -0.0015200500000000 ] - [ -0.0010213800000000, 0.0005113600000000, -0.0015200500000000 ] - [ -0.0067820700000000, 0.0000000000000000, 0.0018137400000000 ] - [ -0.0003555000000000, 0.0000000000000000, -0.0004542000000000 ] - [ 0.0013575800000000, 0.0000000000000000, -0.0051688600000000 ] - [ -0.0000832500000000, 0.0000000000000000, -0.0006601200000000 ] - [ -0.0140839700000000, 0.0000000000000000, 0.0190645500000000 ] - [ 0.0002695000000000, 0.0000000000000000, -0.0000424100000000 ] - [ -0.0009324100000000, 0.0000000000000000, -0.0188737200000000 ] - [ 0.0006259000000000, 0.0000000000000000, -0.0002943700000000 ] - [ -0.0013517500000000, 0.0068990600000000, -0.0000335500000000 ] - [ -0.0013517500000000, -0.0068990600000000, -0.0000335500000000 ] - [ 0.0013231800000000, 0.0000901700000000, 0.0003501700000000 ] - [ 0.0013231800000000, -0.0000901700000000, 0.0003501700000000 ] - [ -0.0019856400000000, -0.0011584800000000, -0.0002364400000000 ] - [ -0.0019856400000000, 0.0011584800000000, -0.0002364400000000 ] - [ -0.0019505500000000, -0.0006250600000000, 0.0011406800000000 ] - [ -0.0019505500000000, 0.0006250600000000, 0.0011406800000000 ] - [ -0.0226774000000000, 0.0000000000000000, 0.0004620400000000 ] - [ -0.0003690600000000, 0.0000000000000000, 0.0000128800000000 ] - [ -0.0008085200000000, 0.0000000000000000, -0.0011100500000000 ] - [ -0.0002117100000000, 0.0000000000000000, 0.0000125800000000 ] - [ 0.1009752700000000, 0.0000000000000000, -0.0023290100000000 ] - [ 0.0012391300000000, 0.0000000000000000, -0.0008031500000000 ] - [ 0.0042559900000000, 0.0000000000000000, -0.0001637000000000 ] - [ 0.0006484800000000, 0.0000000000000000, -0.0001949000000000 ] - [ 0.0036369200000000, -0.0034676300000000, 0.0007516700000000 ] - [ 0.0036369200000000, 0.0034676300000000, 0.0007516700000000 ] - [ 0.0036461800000000, -0.0013975200000000, 0.0003370300000000 ] - [ 0.0036461800000000, 0.0013975200000000, 0.0003370300000000 ] - [ -0.0028115000000000, 0.0013894400000000, 0.0007407800000000 ] - [ -0.0028115000000000, -0.0013894400000000, 0.0007407800000000 ] - [ -0.0015461300000000, 0.0003356800000000, 0.0003109700000000 ] - [ -0.0015461300000000, -0.0003356800000000, 0.0003109700000000 ] - [ -0.0058357100000000, 0.0000000000000000, 0.0011402300000000 ] - [ -0.0009145700000000, 0.0000000000000000, 0.0002577700000000 ] - [ -0.0055542300000000, 0.0000000000000000, -0.0003193300000000 ] - [ -0.0010042400000000, 0.0000000000000000, 0.0001555900000000 ] - [ -0.0123947300000000, -0.0094977300000000, 0.0003744600000000 ] - [ -0.0000413700000000, 0.0011668300000000, 0.0000003300000000 ] - [ -0.0013909900000000, -0.0017565900000000, -0.0001240100000000 ] - [ 0.0000408700000000, 0.0006761800000000, 0.0002367400000000 ] - [ -0.0022356600000000, 0.0039569200000000, 0.0056802800000000 ] - [ -0.0003281200000000, -0.0007786400000000, 0.0007034200000000 ] - [ -0.0013027500000000, 0.0061189800000000, -0.0072535200000000 ] - [ -0.0001509100000000, -0.0008975900000000, -0.0005332900000000 ] - [ -0.0000413700000000, -0.0011668300000000, 0.0000003300000000 ] - [ -0.0123947300000000, 0.0094977300000000, 0.0003744600000000 ] - [ 0.0000408700000000, -0.0006761800000000, 0.0002367400000000 ] - [ -0.0013909900000000, 0.0017565900000000, -0.0001240100000000 ] - [ -0.0003281200000000, 0.0007786400000000, 0.0007034200000000 ] - [ -0.0022356600000000, -0.0039569200000000, 0.0056802800000000 ] - [ -0.0001509100000000, 0.0008975900000000, -0.0005332900000000 ] - [ -0.0013027500000000, -0.0061189800000000, -0.0072535200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002700300000000, 0.0008406000000000, -0.0008775900000000 ] - [ 0.0008383800000000, -0.0007785200000000, -0.0001748000000000 ] - [ 0.0000760700000000, 0.0007618300000000, -0.0002585100000000 ] - [ 0.0007232200000000, -0.0005034100000000, -0.0004374600000000 ] - [ -0.0004256500000000, 0.0018221800000000, -0.0003454600000000 ] - [ -0.0006353600000000, -0.0019193200000000, -0.0003047600000000 ] - [ 0.0002050700000000, 0.0014482900000000, -0.0012340400000000 ] - [ -0.0005910500000000, -0.0014468000000000, 0.0000721500000000 ] - [ 0.0017084200000000, 0.0130449000000000, -0.0015119100000000 ] - [ -0.0010853000000000, -0.0024240600000000, 0.0005623700000000 ] - [ 0.0013015600000000, 0.0030025700000000, 0.0017211500000000 ] - [ -0.0010578500000000, -0.0022876200000000, -0.0000601300000000 ] - [ 0.0005874800000000, -0.0067122100000000, -0.0005051500000000 ] - [ 0.0016746200000000, 0.0128532900000000, -0.0033002300000000 ] - [ 0.0004803300000000, -0.0015182800000000, 0.0006957100000000 ] - [ -0.0000594900000000, 0.0003640100000000, -0.0007991200000000 ] - [ -0.0027498000000000, 0.0124424800000000, 0.0023837200000000 ] - [ 0.0002604500000000, -0.0027738900000000, 0.0000677600000000 ] - [ -0.0021228900000000, 0.0026313800000000, -0.0010943000000000 ] - [ 0.0002316800000000, -0.0026407600000000, 0.0006989300000000 ] - [ -0.0005054800000000, 0.0121878200000000, 0.0034294300000000 ] - [ 0.0002340600000000, -0.0063652300000000, 0.0011531800000000 ] - [ 0.0008918900000000, 0.0007025900000000, 0.0014363400000000 ] - [ 0.0003501100000000, -0.0011590800000000, -0.0000640200000000 ] - [ -0.0000081700000000, -0.0011391100000000, -0.0004578400000000 ] - [ 0.0010992200000000, 0.0005038500000000, 0.0002386500000000 ] - [ 0.0001048400000000, -0.0008594000000000, -0.0001972000000000 ] - [ 0.0007524800000000, 0.0004198600000000, -0.0003755100000000 ] - [ -0.0003828400000000, 0.0021971700000000, -0.0002871500000000 ] - [ -0.0001992200000000, -0.0015678100000000, -0.0003308400000000 ] - [ -0.0010378200000000, 0.0018056200000000, 0.0006025400000000 ] - [ -0.0002420400000000, -0.0010976500000000, -0.0007059000000000 ] - [ 0.0007942500000000, 0.0056531700000000, 0.0004338800000000 ] - [ 0.0007986100000000, -0.0013196400000000, 0.0004325500000000 ] - [ 0.0007912400000000, 0.0013667000000000, 0.0004241500000000 ] - [ 0.0007938800000000, -0.0011329800000000, 0.0004333100000000 ] - [ 0.0045952500000000, -0.0030130800000000, -0.0005605100000000 ] - [ -0.0062095700000000, -0.0030191200000000, 0.0014408900000000 ] - [ -0.0000299700000000, -0.0001274000000000, 0.0003890400000000 ] - [ -0.0015725700000000, -0.0001176200000000, 0.0004817000000000 ] - [ -0.0034287300000000, -0.0009308900000000, -0.0011694600000000 ] - [ 0.0018592800000000, -0.0009251200000000, 0.0003073700000000 ] - [ -0.0020381900000000, -0.0005681400000000, 0.0004911100000000 ] - [ 0.0004471900000000, -0.0005559600000000, -0.0013541500000000 ] - [ 0.0007491400000000, 0.0076594700000000, -0.0004682200000000 ] - [ 0.0007952200000000, -0.0022043200000000, -0.0004350000000000 ] - [ 0.0007970500000000, 0.0027495800000000, -0.0004316800000000 ] - [ 0.0007982700000000, -0.0017243100000000, -0.0004330500000000 ] - [ 0.0001823500000000, 0.0033743000000000, 0.0005767900000000 ] - [ 0.0001707400000000, -0.0018464500000000, 0.0005972600000000 ] - [ 0.0001733900000000, 0.0015102100000000, 0.0005989800000000 ] - [ 0.0001689500000000, -0.0013602400000000, 0.0005889100000000 ] - [ -0.0008230800000000, -0.0004728700000000, 0.0010867500000000 ] - [ 0.0004767100000000, -0.0004629300000000, 0.0000940600000000 ] - [ -0.0004781100000000, -0.0000509900000000, 0.0000297500000000 ] - [ 0.0001349200000000, -0.0000448300000000, 0.0011662200000000 ] - [ 0.0031250900000000, -0.0044226000000000, 0.0035571200000000 ] - [ -0.0035014300000000, -0.0044572500000000, -0.0047779700000000 ] - [ 0.0005017500000000, -0.0008732700000000, -0.0024999200000000 ] - [ -0.0008462000000000, -0.0008699000000000, 0.0013246800000000 ] - [ 0.0001892900000000, 0.0083318800000000, -0.0005869500000000 ] - [ 0.0001742700000000, -0.0015346000000000, -0.0005970400000000 ] - [ 0.0001705900000000, 0.0047858500000000, -0.0005811700000000 ] - [ 0.0001731100000000, -0.0011494500000000, -0.0005921300000000 ] - [ 0.0001985000000000, -0.0238596100000000, -0.0001824100000000 ] - [ 0.0001477400000000, 0.0029161600000000, -0.0001291100000000 ] - [ 0.0001594200000000, -0.0057113700000000, -0.0000930800000000 ] - [ 0.0001448400000000, 0.0028504800000000, -0.0001339200000000 ] - [ -0.0093944800000000, 0.0173352000000000, -0.0020898100000000 ] - [ 0.0091820200000000, 0.0174787800000000, 0.0017761900000000 ] - [ -0.0005793800000000, 0.0005233400000000, 0.0009923200000000 ] - [ 0.0002768200000000, 0.0005117500000000, -0.0012605400000000 ] - [ 0.0015953200000000, 0.0001315600000000, 0.0009988400000000 ] - [ -0.0019026500000000, 0.0001229100000000, -0.0007341000000000 ] - [ 0.0011152300000000, 0.0002587500000000, -0.0006064000000000 ] - [ -0.0014101800000000, 0.0002506800000000, 0.0008691100000000 ] - [ 0.0001030600000000, -0.0038479900000000, 0.0001445700000000 ] - [ 0.0001546900000000, 0.0027362900000000, 0.0001339200000000 ] - [ 0.0001495200000000, -0.0023841300000000, 0.0001302600000000 ] - [ 0.0001505500000000, 0.0017749700000000, 0.0001303100000000 ] - [ -0.0002119700000000, -0.0705355000000000, 0.0000558700000000 ] - [ -0.0000674400000000, 0.0043471800000000, -0.0003143000000000 ] - [ -0.0000677200000000, -0.0033535300000000, -0.0003189000000000 ] - [ -0.0000647600000000, 0.0022059700000000, -0.0003168300000000 ] - [ 0.0014544900000000, 0.0044693400000000, -0.0044028200000000 ] - [ -0.0013547300000000, 0.0044659300000000, 0.0038026500000000 ] - [ 0.0035300000000000, 0.0044583000000000, 0.0047262800000000 ] - [ -0.0034161300000000, 0.0044762000000000, -0.0053948300000000 ] - [ -0.0013264700000000, 0.0000735600000000, -0.0003135200000000 ] - [ 0.0014669800000000, 0.0000614700000000, 0.0009485000000000 ] - [ -0.0002709700000000, 0.0001172300000000, 0.0003737100000000 ] - [ 0.0004035800000000, 0.0001115200000000, 0.0002546300000000 ] - [ -0.0000623500000000, -0.0017526800000000, 0.0003176600000000 ] - [ -0.0000625300000000, 0.0015151700000000, 0.0003148700000000 ] - [ -0.0000632000000000, -0.0013735900000000, 0.0003119300000000 ] - [ -0.0000624500000000, 0.0013168600000000, 0.0003168800000000 ] - [ 0.0086616600000000, -0.0003019900000000, 0.0009667600000000 ] - [ -0.0005511200000000, 0.0019775400000000, 0.0003488900000000 ] - [ 0.0005075100000000, -0.0010728900000000, -0.0001588200000000 ] - [ -0.0001695600000000, 0.0011435900000000, 0.0000731500000000 ] - [ -0.0059143900000000, -0.0031511000000000, 0.0056641500000000 ] - [ 0.0012538300000000, 0.0030365700000000, -0.0015439100000000 ] - [ -0.0038842500000000, -0.0020478300000000, -0.0029325000000000 ] - [ 0.0012024200000000, 0.0025961400000000, 0.0008670300000000 ] - [ 0.0005441900000000, 0.0019808500000000, -0.0003475200000000 ] - [ -0.0086859600000000, -0.0003455100000000, -0.0009574700000000 ] - [ 0.0001673800000000, 0.0011480100000000, -0.0000778100000000 ] - [ -0.0005027900000000, -0.0010837900000000, 0.0001544300000000 ] - [ -0.0012502500000000, 0.0030351700000000, 0.0015348600000000 ] - [ 0.0059272300000000, -0.0031830700000000, -0.0056764500000000 ] - [ -0.0011950800000000, 0.0025909800000000, -0.0008560000000000 ] - [ 0.0038942100000000, -0.0020962700000000, 0.0029260200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002683200000000, -0.0000954200000000, 0.0004677400000000 ] - [ 0.0002102400000000, 0.0003883400000000, -0.0000956200000000 ] - [ 0.0005265400000000, 0.0005513800000000, -0.0011138200000000 ] - [ 0.0006697300000000, -0.0002073600000000, -0.0005708800000000 ] - [ -0.0029917700000000, 0.0013043500000000, 0.0006275300000000 ] - [ -0.0002989400000000, -0.0002972700000000, 0.0000270200000000 ] - [ 0.0002526500000000, -0.0002867300000000, -0.0013080800000000 ] - [ -0.0003010500000000, -0.0001723000000000, -0.0006497400000000 ] - [ -0.0002877300000000, -0.0012049600000000, 0.0090757700000000 ] - [ -0.0003294900000000, 0.0008420200000000, 0.0008277900000000 ] - [ -0.0021431000000000, 0.0018115100000000, -0.0043338000000000 ] - [ -0.0007101400000000, -0.0003548200000000, -0.0001467800000000 ] - [ 0.0008589400000000, -0.0029634300000000, 0.0009044900000000 ] - [ -0.0002611400000000, -0.0022487400000000, 0.0095719600000000 ] - [ -0.0000131500000000, 0.0005210700000000, -0.0004978100000000 ] - [ -0.0002186200000000, -0.0015039000000000, -0.0025689700000000 ] - [ -0.0002877300000000, 0.0012049600000000, 0.0090757700000000 ] - [ -0.0003294900000000, -0.0008420200000000, 0.0008277900000000 ] - [ -0.0021431000000000, -0.0018115100000000, -0.0043338000000000 ] - [ -0.0007101400000000, 0.0003548200000000, -0.0001467800000000 ] - [ -0.0002611400000000, 0.0022487400000000, 0.0095719600000000 ] - [ 0.0008589400000000, 0.0029634300000000, 0.0009044900000000 ] - [ -0.0002186200000000, 0.0015039000000000, -0.0025689700000000 ] - [ -0.0000131500000000, -0.0005210700000000, -0.0004978100000000 ] - [ 0.0002102400000000, -0.0003883400000000, -0.0000956200000000 ] - [ 0.0002683200000000, 0.0000954200000000, 0.0004677400000000 ] - [ 0.0006697300000000, 0.0002073600000000, -0.0005708800000000 ] - [ 0.0005265400000000, -0.0005513800000000, -0.0011138200000000 ] - [ -0.0029917700000000, -0.0013043500000000, 0.0006275300000000 ] - [ -0.0002989400000000, 0.0002972700000000, 0.0000270200000000 ] - [ 0.0002526500000000, 0.0002867300000000, -0.0013080800000000 ] - [ -0.0003010500000000, 0.0001723000000000, -0.0006497400000000 ] - [ 0.0062958700000000, 0.0000000000000000, 0.0021182400000000 ] - [ 0.0009518200000000, 0.0000000000000000, 0.0006407900000000 ] - [ -0.0015499200000000, 0.0000000000000000, -0.0022012500000000 ] - [ 0.0005674100000000, 0.0000000000000000, 0.0001459200000000 ] - [ 0.0016567600000000, -0.0015568500000000, 0.0012736800000000 ] - [ 0.0016567600000000, 0.0015568500000000, 0.0012736800000000 ] - [ -0.0010806500000000, 0.0008261700000000, -0.0005943200000000 ] - [ -0.0010806500000000, -0.0008261700000000, -0.0005943200000000 ] - [ -0.0019820100000000, -0.0006131600000000, 0.0003954000000000 ] - [ -0.0019820100000000, 0.0006131600000000, 0.0003954000000000 ] - [ 0.0000639900000000, 0.0007036400000000, -0.0016879700000000 ] - [ 0.0000639900000000, -0.0007036400000000, -0.0016879700000000 ] - [ 0.0097506700000000, 0.0000000000000000, 0.0123119100000000 ] - [ 0.0008924700000000, 0.0000000000000000, 0.0000751900000000 ] - [ 0.0028239500000000, 0.0000000000000000, -0.0035879600000000 ] - [ 0.0008477700000000, 0.0000000000000000, -0.0009347200000000 ] - [ 0.0020349800000000, 0.0000000000000000, 0.0051199900000000 ] - [ 0.0004322300000000, 0.0000000000000000, 0.0009184800000000 ] - [ -0.0001668600000000, 0.0000000000000000, -0.0020795100000000 ] - [ 0.0001296600000000, 0.0000000000000000, 0.0003008900000000 ] - [ 0.0003701600000000, 0.0005473900000000, 0.0011490600000000 ] - [ 0.0003701600000000, -0.0005473900000000, 0.0011490600000000 ] - [ -0.0004346600000000, -0.0002018600000000, 0.0001068800000000 ] - [ -0.0004346600000000, 0.0002018600000000, 0.0001068800000000 ] - [ -0.0004137700000000, 0.0013564300000000, 0.0030981800000000 ] - [ -0.0004137700000000, -0.0013564300000000, 0.0030981800000000 ] - [ 0.0000147000000000, -0.0004874000000000, -0.0027748300000000 ] - [ 0.0000147000000000, 0.0004874000000000, -0.0027748300000000 ] - [ -0.0002360200000000, 0.0000000000000000, 0.0068544800000000 ] - [ -0.0000923900000000, 0.0000000000000000, -0.0003001900000000 ] - [ 0.0022134300000000, 0.0000000000000000, -0.0066828900000000 ] - [ 0.0002204900000000, 0.0000000000000000, -0.0008891000000000 ] - [ -0.0217812600000000, 0.0000000000000000, 0.0167588400000000 ] - [ -0.0002006900000000, 0.0000000000000000, 0.0000935300000000 ] - [ 0.0090477600000000, 0.0000000000000000, 0.0116918200000000 ] - [ 0.0006668400000000, 0.0000000000000000, -0.0002680300000000 ] - [ -0.0037614600000000, 0.0052431900000000, -0.0068469600000000 ] - [ -0.0037614600000000, -0.0052431900000000, -0.0068469600000000 ] - [ 0.0004511100000000, -0.0010834500000000, 0.0024552700000000 ] - [ 0.0004511100000000, 0.0010834500000000, 0.0024552700000000 ] - [ 0.0007278500000000, 0.0003876400000000, 0.0003453300000000 ] - [ 0.0007278500000000, -0.0003876400000000, 0.0003453300000000 ] - [ -0.0011348700000000, -0.0008786000000000, 0.0004496200000000 ] - [ -0.0011348700000000, 0.0008786000000000, 0.0004496200000000 ] - [ 0.0080495100000000, 0.0000000000000000, -0.0078781400000000 ] - [ -0.0000770800000000, 0.0000000000000000, -0.0006135600000000 ] - [ -0.0014737800000000, 0.0000000000000000, 0.0031108700000000 ] - [ 0.0000563300000000, 0.0000000000000000, 0.0006953300000000 ] - [ 0.0016315200000000, 0.0000000000000000, -0.0716896300000000 ] - [ 0.0004228100000000, 0.0000000000000000, -0.0013578200000000 ] - [ -0.0002110500000000, 0.0000000000000000, 0.0059938200000000 ] - [ -0.0001839500000000, 0.0000000000000000, 0.0004008900000000 ] - [ 0.0007066200000000, -0.0050699200000000, 0.0015797500000000 ] - [ 0.0007066200000000, 0.0050699200000000, 0.0015797500000000 ] - [ 0.0011436000000000, 0.0040926800000000, 0.0015930200000000 ] - [ 0.0011436000000000, -0.0040926800000000, 0.0015930200000000 ] - [ -0.0003649800000000, -0.0006310600000000, -0.0008497400000000 ] - [ -0.0003649800000000, 0.0006310600000000, -0.0008497400000000 ] - [ 0.0000685800000000, 0.0000594600000000, 0.0011046500000000 ] - [ 0.0000685800000000, -0.0000594600000000, 0.0011046500000000 ] - [ 0.0007670800000000, 0.0000000000000000, 0.0001469000000000 ] - [ -0.0001231900000000, 0.0000000000000000, 0.0003939700000000 ] - [ -0.0007074100000000, 0.0000000000000000, 0.0014165900000000 ] - [ -0.0002244500000000, 0.0000000000000000, 0.0002456900000000 ] - [ -0.0004958700000000, 0.0004394000000000, -0.0075348200000000 ] - [ 0.0000131000000000, 0.0001332300000000, -0.0010055300000000 ] - [ 0.0003694000000000, 0.0002635300000000, 0.0032411100000000 ] - [ 0.0001021800000000, 0.0001851000000000, 0.0008668500000000 ] - [ -0.0056640400000000, 0.0027794600000000, 0.0034699500000000 ] - [ -0.0004671400000000, -0.0006017500000000, 0.0006216200000000 ] - [ 0.0042696100000000, -0.0043687500000000, 0.0040140900000000 ] - [ 0.0002232300000000, 0.0005424100000000, -0.0001627600000000 ] - [ 0.0000131000000000, -0.0001332300000000, -0.0010055300000000 ] - [ -0.0004958700000000, -0.0004394000000000, -0.0075348200000000 ] - [ 0.0001021800000000, -0.0001851000000000, 0.0008668500000000 ] - [ 0.0003694000000000, -0.0002635300000000, 0.0032411100000000 ] - [ -0.0004671400000000, 0.0006017500000000, 0.0006216200000000 ] - [ -0.0056640400000000, -0.0027794600000000, 0.0034699500000000 ] - [ 0.0002232300000000, -0.0005424100000000, -0.0001627600000000 ] - [ 0.0042696100000000, 0.0043687500000000, 0.0040140900000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005649900000000, 0.0004410700000000, -0.0011083500000000 ] - [ 0.0006217600000000, -0.0000382000000000, -0.0005414300000000 ] - [ 0.0003070100000000, -0.0002004700000000, 0.0004832800000000 ] - [ 0.0001635200000000, 0.0005503300000000, -0.0000647100000000 ] - [ 0.0021738800000000, -0.0016595400000000, -0.0012624300000000 ] - [ -0.0005301100000000, -0.0000512400000000, -0.0006613900000000 ] - [ -0.0010865200000000, -0.0000579100000000, 0.0006699000000000 ] - [ -0.0005297000000000, -0.0001746800000000, 0.0000112800000000 ] - [ -0.0008086900000000, 0.0017578700000000, -0.0081239300000000 ] - [ -0.0005029000000000, -0.0004938000000000, -0.0001902000000000 ] - [ 0.0013419000000000, -0.0014838000000000, 0.0049901500000000 ] - [ -0.0001230500000000, 0.0007011500000000, 0.0007804700000000 ] - [ -0.0000305900000000, 0.0025886000000000, -0.0002711200000000 ] - [ 0.0011778800000000, 0.0021392700000000, -0.0090103400000000 ] - [ 0.0008442600000000, -0.0008574300000000, 0.0011352500000000 ] - [ 0.0010379600000000, 0.0011313600000000, 0.0031955600000000 ] - [ -0.0008086900000000, -0.0017578700000000, -0.0081239300000000 ] - [ -0.0005029000000000, 0.0004938000000000, -0.0001902000000000 ] - [ 0.0013419000000000, 0.0014838000000000, 0.0049901500000000 ] - [ -0.0001230500000000, -0.0007011500000000, 0.0007804700000000 ] - [ 0.0011778800000000, -0.0021392700000000, -0.0090103400000000 ] - [ -0.0000305900000000, -0.0025886000000000, -0.0002711200000000 ] - [ 0.0010379600000000, -0.0011313600000000, 0.0031955600000000 ] - [ 0.0008442600000000, 0.0008574300000000, 0.0011352500000000 ] - [ 0.0006217600000000, 0.0000382000000000, -0.0005414300000000 ] - [ 0.0005649900000000, -0.0004410700000000, -0.0011083500000000 ] - [ 0.0001635200000000, -0.0005503300000000, -0.0000647100000000 ] - [ 0.0003070100000000, 0.0002004700000000, 0.0004832800000000 ] - [ 0.0021738800000000, 0.0016595400000000, -0.0012624300000000 ] - [ -0.0005301100000000, 0.0000512400000000, -0.0006613900000000 ] - [ -0.0010865200000000, 0.0000579100000000, 0.0006699000000000 ] - [ -0.0005297000000000, 0.0001746800000000, 0.0000112800000000 ] - [ -0.0046993500000000, 0.0000000000000000, -0.0012532000000000 ] - [ 0.0006429400000000, 0.0000000000000000, 0.0002247900000000 ] - [ 0.0031485600000000, 0.0000000000000000, 0.0030529700000000 ] - [ 0.0010226500000000, 0.0000000000000000, 0.0007170300000000 ] - [ -0.0032316200000000, 0.0015490200000000, -0.0004099700000000 ] - [ -0.0032316200000000, -0.0015490200000000, -0.0004099700000000 ] - [ -0.0005107000000000, -0.0008224400000000, 0.0014611200000000 ] - [ -0.0005107000000000, 0.0008224400000000, 0.0014611200000000 ] - [ 0.0003975100000000, 0.0006149000000000, -0.0012651600000000 ] - [ 0.0003975100000000, -0.0006149000000000, -0.0012651600000000 ] - [ -0.0016469000000000, -0.0007016600000000, 0.0008296500000000 ] - [ -0.0016469000000000, 0.0007016600000000, 0.0008296500000000 ] - [ -0.0077814000000000, 0.0000000000000000, -0.0130486400000000 ] - [ 0.0007027800000000, 0.0000000000000000, -0.0009417000000000 ] - [ -0.0012716900000000, 0.0000000000000000, 0.0027356500000000 ] - [ 0.0007338700000000, 0.0000000000000000, 0.0000675900000000 ] - [ -0.0016897500000000, 0.0000000000000000, -0.0039432100000000 ] - [ -0.0000844100000000, 0.0000000000000000, 0.0002727700000000 ] - [ 0.0005077500000000, 0.0000000000000000, 0.0032928700000000 ] - [ 0.0002147900000000, 0.0000000000000000, 0.0008961300000000 ] - [ -0.0007157700000000, -0.0005482200000000, 0.0000534100000000 ] - [ -0.0007157700000000, 0.0005482200000000, 0.0000534100000000 ] - [ 0.0000903600000000, 0.0002047300000000, 0.0010961900000000 ] - [ 0.0000903600000000, -0.0002047300000000, 0.0010961900000000 ] - [ 0.0000664700000000, -0.0013563600000000, -0.0042695700000000 ] - [ 0.0000664700000000, 0.0013563600000000, -0.0042695700000000 ] - [ -0.0003639300000000, 0.0004938000000000, 0.0015680300000000 ] - [ -0.0003639300000000, -0.0004938000000000, 0.0015680300000000 ] - [ 0.0003466100000000, 0.0000000000000000, -0.0081790600000000 ] - [ 0.0004362100000000, 0.0000000000000000, -0.0008956000000000 ] - [ -0.0018504700000000, 0.0000000000000000, 0.0054965900000000 ] - [ 0.0001243200000000, 0.0000000000000000, -0.0002976900000000 ] - [ 0.0218187500000000, 0.0000000000000000, -0.0169262400000000 ] - [ 0.0005031600000000, 0.0000000000000000, -0.0003640500000000 ] - [ -0.0088805100000000, 0.0000000000000000, -0.0119822600000000 ] - [ -0.0003670000000000, 0.0000000000000000, 0.0000030100000000 ] - [ 0.0034302500000000, -0.0051946800000000, 0.0065502800000000 ] - [ 0.0034302500000000, 0.0051946800000000, 0.0065502800000000 ] - [ -0.0007391200000000, 0.0010678100000000, -0.0027168000000000 ] - [ -0.0007391200000000, -0.0010678100000000, -0.0027168000000000 ] - [ -0.0010285200000000, -0.0003916000000000, -0.0000701700000000 ] - [ -0.0010285200000000, 0.0003916000000000, -0.0000701700000000 ] - [ 0.0008328700000000, 0.0008783300000000, -0.0001860900000000 ] - [ 0.0008328700000000, -0.0008783300000000, -0.0001860900000000 ] - [ -0.0078020300000000, 0.0000000000000000, 0.0081621500000000 ] - [ 0.0003788900000000, 0.0000000000000000, 0.0008763800000000 ] - [ 0.0017988000000000, 0.0000000000000000, -0.0028440700000000 ] - [ 0.0002411300000000, 0.0000000000000000, -0.0004300800000000 ] - [ -0.0013730800000000, 0.0000000000000000, 0.0704605400000000 ] - [ -0.0005485000000000, 0.0000000000000000, 0.0007236600000000 ] - [ 0.0000873800000000, 0.0000000000000000, -0.0066275700000000 ] - [ 0.0000544400000000, 0.0000000000000000, -0.0010278400000000 ] - [ -0.0005814800000000, 0.0050506600000000, -0.0022151900000000 ] - [ -0.0005814800000000, -0.0050506600000000, -0.0022151900000000 ] - [ -0.0010011400000000, -0.0041120300000000, -0.0022020700000000 ] - [ -0.0010011400000000, 0.0041120300000000, -0.0022020700000000 ] - [ 0.0004893600000000, 0.0006325700000000, 0.0014772900000000 ] - [ 0.0004893600000000, -0.0006325700000000, 0.0014772900000000 ] - [ 0.0000614300000000, -0.0000607500000000, -0.0004760400000000 ] - [ 0.0000614300000000, 0.0000607500000000, -0.0004760400000000 ] - [ -0.0009012600000000, 0.0000000000000000, 0.0004883000000000 ] - [ -0.0000081300000000, 0.0000000000000000, 0.0002361900000000 ] - [ 0.0005735800000000, 0.0000000000000000, -0.0007945200000000 ] - [ 0.0000931400000000, 0.0000000000000000, 0.0003803900000000 ] - [ 0.0005346700000000, -0.0004213500000000, 0.0075291800000000 ] - [ -0.0000118900000000, -0.0001331900000000, 0.0010030400000000 ] - [ -0.0003824900000000, -0.0002728500000000, -0.0032504000000000 ] - [ -0.0001021800000000, -0.0001811900000000, -0.0008668900000000 ] - [ 0.0056900300000000, -0.0028146300000000, -0.0034541500000000 ] - [ 0.0004651400000000, 0.0006001700000000, -0.0006146000000000 ] - [ -0.0042276100000000, 0.0043549200000000, -0.0040257300000000 ] - [ -0.0002224300000000, -0.0005418700000000, 0.0001570000000000 ] - [ -0.0000118900000000, 0.0001331900000000, 0.0010030400000000 ] - [ 0.0005346700000000, 0.0004213500000000, 0.0075291800000000 ] - [ -0.0001021800000000, 0.0001811900000000, -0.0008668900000000 ] - [ -0.0003824900000000, 0.0002728500000000, -0.0032504000000000 ] - [ 0.0004651400000000, -0.0006001700000000, -0.0006146000000000 ] - [ 0.0056900300000000, 0.0028146300000000, -0.0034541500000000 ] - [ -0.0002224300000000, 0.0005418700000000, 0.0001570000000000 ] - [ -0.0042276100000000, -0.0043549200000000, -0.0040257300000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0121426200000000, -0.0007126600000000, 0.0007462200000000 ] - [ 0.0008685800000000, 0.0000905700000000, -0.0003450900000000 ] - [ 0.0008633400000000, 0.0007134000000000, 0.0026418800000000 ] - [ 0.0007240200000000, -0.0001131800000000, -0.0003434900000000 ] - [ -0.0064636700000000, 0.0019597200000000, 0.0012054200000000 ] - [ -0.0007120800000000, -0.0006346200000000, -0.0003011000000000 ] - [ -0.0020488400000000, 0.0004395700000000, -0.0011384600000000 ] - [ -0.0006985800000000, -0.0004477600000000, -0.0004170300000000 ] - [ 0.0018566500000000, -0.0042859800000000, -0.0007113100000000 ] - [ 0.0008384200000000, 0.0018421600000000, 0.0001135100000000 ] - [ -0.0004665000000000, -0.0010823900000000, 0.0022357900000000 ] - [ 0.0002292700000000, 0.0006762200000000, 0.0006160500000000 ] - [ -0.0008548600000000, 0.0013149300000000, 0.0006507100000000 ] - [ -0.0009769600000000, -0.0019101900000000, 0.0006903400000000 ] - [ -0.0003394300000000, 0.0004891700000000, -0.0001760900000000 ] - [ -0.0003220600000000, -0.0006987800000000, 0.0002182600000000 ] - [ 0.0119252800000000, -0.0008914200000000, 0.0019188100000000 ] - [ 0.0000365000000000, -0.0002511800000000, 0.0002945800000000 ] - [ 0.0000395600000000, 0.0003701100000000, 0.0032827900000000 ] - [ -0.0001109300000000, -0.0004540400000000, 0.0002957500000000 ] - [ -0.0056821200000000, 0.0023177900000000, 0.0018654700000000 ] - [ 0.0001278700000000, -0.0002948900000000, 0.0003380100000000 ] - [ -0.0012028700000000, 0.0007746000000000, -0.0005014100000000 ] - [ 0.0001425700000000, -0.0001109800000000, 0.0002224700000000 ] - [ 0.0026674000000000, -0.0046179600000000, -0.0013390500000000 ] - [ 0.0016631000000000, 0.0014985500000000, -0.0005256600000000 ] - [ 0.0003630100000000, -0.0014281600000000, 0.0016100700000000 ] - [ 0.0010602600000000, 0.0003372400000000, -0.0000210300000000 ] - [ -0.0016978300000000, 0.0016337000000000, 0.0000029300000000 ] - [ -0.0018187600000000, -0.0015611700000000, 0.0000443200000000 ] - [ -0.0011795400000000, 0.0008250600000000, -0.0008151700000000 ] - [ -0.0011638200000000, -0.0003584800000000, -0.0004206700000000 ] - [ 0.0131780900000000, -0.0054475600000000, -0.0030857300000000 ] - [ 0.0018823800000000, -0.0006448000000000, 0.0005203600000000 ] - [ 0.0047237900000000, 0.0010719400000000, 0.0015266400000000 ] - [ 0.0015103100000000, -0.0004145200000000, 0.0003306800000000 ] - [ -0.0053380400000000, 0.0004242800000000, 0.0002896800000000 ] - [ -0.0016746900000000, -0.0000936100000000, 0.0004687200000000 ] - [ -0.0023413600000000, 0.0000258100000000, 0.0005787700000000 ] - [ -0.0013145700000000, -0.0000384500000000, 0.0004771800000000 ] - [ 0.0114919700000000, -0.0053994800000000, -0.0039401700000000 ] - [ 0.0002800200000000, -0.0006378300000000, -0.0003557100000000 ] - [ 0.0031355200000000, 0.0010706200000000, 0.0006625600000000 ] - [ -0.0000903900000000, -0.0004133700000000, -0.0005398000000000 ] - [ -0.0037292200000000, 0.0004097200000000, -0.0005893700000000 ] - [ -0.0000672500000000, -0.0000898600000000, -0.0004046600000000 ] - [ -0.0007361900000000, 0.0000223100000000, -0.0002876900000000 ] - [ 0.0002875900000000, -0.0000362700000000, -0.0003921400000000 ] - [ -0.0022888200000000, 0.0009143400000000, 0.0000352000000000 ] - [ -0.0004497700000000, -0.0002618100000000, 0.0003847600000000 ] - [ -0.0007715100000000, 0.0003083900000000, 0.0006973300000000 ] - [ -0.0002746600000000, -0.0001419100000000, 0.0005455500000000 ] - [ 0.0090868700000000, 0.0033569400000000, -0.0005554300000000 ] - [ 0.0005156400000000, -0.0002576600000000, 0.0004238600000000 ] - [ 0.0028080000000000, -0.0017505300000000, -0.0021886600000000 ] - [ 0.0003940000000000, -0.0001313400000000, 0.0002990200000000 ] - [ -0.0026369500000000, 0.0009248700000000, -0.0011655700000000 ] - [ -0.0007913000000000, -0.0002644700000000, -0.0008081200000000 ] - [ -0.0011123800000000, 0.0003111500000000, -0.0004902600000000 ] - [ -0.0006158000000000, -0.0001431200000000, -0.0006414900000000 ] - [ 0.0095175100000000, 0.0035435400000000, -0.0018892500000000 ] - [ 0.0008653000000000, -0.0002630500000000, -0.0007715500000000 ] - [ 0.0031647700000000, -0.0017525700000000, -0.0033693200000000 ] - [ 0.0007415700000000, -0.0001325400000000, -0.0008946600000000 ] - [ -0.0115499400000000, 0.0157955000000000, 0.0120818800000000 ] - [ -0.0015415100000000, -0.0003779000000000, 0.0002369400000000 ] - [ -0.0024951300000000, 0.0016201300000000, -0.0101300200000000 ] - [ -0.0007843900000000, -0.0000308300000000, 0.0000309100000000 ] - [ 0.0051129500000000, -0.0037594300000000, 0.0002342900000000 ] - [ 0.0010792700000000, 0.0010498500000000, 0.0002234900000000 ] - [ 0.0014507100000000, -0.0007163600000000, -0.0000641700000000 ] - [ 0.0005585600000000, 0.0004482500000000, -0.0000294200000000 ] - [ -0.0117259400000000, 0.0157826900000000, 0.0123398200000000 ] - [ -0.0018345700000000, -0.0003769400000000, 0.0005030500000000 ] - [ -0.0027720600000000, 0.0016177000000000, -0.0099020400000000 ] - [ -0.0010824300000000, -0.0000340000000000, 0.0002911200000000 ] - [ 0.0053949900000000, -0.0037129800000000, 0.0004889900000000 ] - [ 0.0013820700000000, 0.0010426800000000, 0.0004907200000000 ] - [ 0.0017528700000000, -0.0007178400000000, 0.0002055700000000 ] - [ 0.0008629500000000, 0.0004498600000000, 0.0002384300000000 ] - [ 0.0123266700000000, 0.0087326900000000, -0.0008293400000000 ] - [ -0.0000235100000000, -0.0005511900000000, -0.0003023000000000 ] - [ 0.0013244200000000, 0.0005065700000000, 0.0000604900000000 ] - [ -0.0001060900000000, -0.0001694200000000, -0.0002131100000000 ] - [ 0.0022798400000000, -0.0059300200000000, 0.0053804500000000 ] - [ 0.0003856500000000, 0.0012524500000000, 0.0001505300000000 ] - [ 0.0013487800000000, -0.0039024800000000, -0.0045809600000000 ] - [ 0.0002087200000000, 0.0011974300000000, -0.0005385900000000 ] - [ 0.0123534700000000, 0.0086147300000000, -0.0002011000000000 ] - [ 0.0001133300000000, -0.0005452100000000, 0.0003269200000000 ] - [ 0.0014634600000000, 0.0005039000000000, 0.0006925100000000 ] - [ 0.0000278700000000, -0.0001682200000000, 0.0004172600000000 ] - [ 0.0021601700000000, -0.0059113300000000, 0.0059736800000000 ] - [ 0.0002626400000000, 0.0012535100000000, 0.0007814700000000 ] - [ 0.0012492700000000, -0.0038761400000000, -0.0039161200000000 ] - [ 0.0000886700000000, 0.0011998600000000, 0.0000935700000000 ] - [ -0.0630286100000000, -0.0216296900000000, -0.0077146900000000 ] - [ -0.0005096000000000, 0.0005835100000000, -0.0000032200000000 ] - [ -0.0029032600000000, -0.0017444900000000, 0.0000562000000000 ] - [ -0.0003270700000000, 0.0004130400000000, 0.0000895900000000 ] - [ 0.0033204900000000, 0.0004731600000000, -0.0005342100000000 ] - [ 0.0004588200000000, 0.0002477200000000, -0.0000668100000000 ] - [ 0.0033105200000000, 0.0004695000000000, -0.0005123700000000 ] - [ 0.0004584100000000, 0.0002480700000000, -0.0000658600000000 ] - [ -0.0059256300000000, 0.0005803300000000, 0.0010012400000000 ] - [ -0.0059229300000000, 0.0004935600000000, 0.0010061900000000 ] - [ -0.0013001700000000, 0.0006446100000000, -0.0000712400000000 ] - [ -0.0012981000000000, 0.0006399200000000, -0.0000709100000000 ] - [ 0.0012700900000000, -0.0001898600000000, -0.0001154800000000 ] - [ 0.0013482800000000, -0.0004132300000000, -0.0001203400000000 ] - [ 0.0013509600000000, -0.0004202700000000, -0.0001145800000000 ] - [ 0.0012660100000000, -0.0001814900000000, -0.0001070100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0036844400000000, 0.0111902300000000, -0.0014447900000000 ] - [ 0.0008827200000000, -0.0025982400000000, -0.0004325300000000 ] - [ -0.0001418400000000, 0.0054213800000000, 0.0022844900000000 ] - [ 0.0007645100000000, -0.0019725100000000, -0.0006926900000000 ] - [ -0.0002617400000000, 0.0032294700000000, 0.0000989000000000 ] - [ -0.0002956200000000, -0.0019817900000000, -0.0003389600000000 ] - [ -0.0009753700000000, 0.0016917800000000, -0.0006354200000000 ] - [ -0.0004122400000000, -0.0015360900000000, -0.0004218900000000 ] - [ -0.0049291200000000, -0.0024661400000000, -0.0017330100000000 ] - [ 0.0013040600000000, -0.0028262800000000, 0.0022976100000000 ] - [ -0.0014678200000000, -0.0010599900000000, 0.0033115700000000 ] - [ 0.0003683500000000, -0.0015488900000000, -0.0005867600000000 ] - [ 0.0017625700000000, 0.0000227500000000, 0.0005323600000000 ] - [ -0.0010285500000000, -0.0019549500000000, 0.0005046200000000 ] - [ 0.0006515200000000, 0.0003777700000000, 0.0004288800000000 ] - [ -0.0003019800000000, -0.0010999600000000, -0.0000712200000000 ] - [ -0.0045624700000000, 0.0108809200000000, -0.0008192500000000 ] - [ 0.0000512600000000, -0.0029467300000000, 0.0001999400000000 ] - [ -0.0009724100000000, 0.0050727600000000, 0.0029247000000000 ] - [ -0.0000687400000000, -0.0023225000000000, -0.0000511200000000 ] - [ 0.0005836600000000, 0.0035714700000000, 0.0007300400000000 ] - [ 0.0005299800000000, -0.0016228400000000, 0.0002936500000000 ] - [ -0.0001420600000000, 0.0020338500000000, 0.0000054600000000 ] - [ 0.0004168700000000, -0.0011887200000000, 0.0002127500000000 ] - [ -0.0040771300000000, -0.0028369100000000, -0.0023382100000000 ] - [ 0.0021447400000000, -0.0031985500000000, 0.0016847500000000 ] - [ -0.0006390300000000, -0.0014255500000000, 0.0026920200000000 ] - [ 0.0011970200000000, -0.0018918300000000, -0.0012222600000000 ] - [ 0.0009414700000000, 0.0003842100000000, -0.0001058000000000 ] - [ -0.0018570700000000, -0.0016137500000000, -0.0001337000000000 ] - [ -0.0001750200000000, 0.0007410900000000, -0.0002045800000000 ] - [ -0.0011261800000000, -0.0007432600000000, -0.0007008400000000 ] - [ -0.0022263300000000, 0.0173730300000000, 0.0080988900000000 ] - [ 0.0008930400000000, -0.0034863700000000, 0.0016991400000000 ] - [ 0.0030254000000000, 0.0016997900000000, 0.0043826600000000 ] - [ 0.0007968100000000, -0.0017089200000000, -0.0000735000000000 ] - [ -0.0022741400000000, 0.0008358700000000, 0.0001034300000000 ] - [ -0.0008656400000000, -0.0009238100000000, 0.0006859800000000 ] - [ -0.0015033200000000, 0.0007750700000000, 0.0001501700000000 ] - [ -0.0008509700000000, -0.0007514500000000, 0.0004474500000000 ] - [ -0.0036377100000000, 0.0166441000000000, 0.0064881300000000 ] - [ -0.0007045700000000, -0.0034987500000000, 0.0008496000000000 ] - [ 0.0014319400000000, 0.0016902900000000, 0.0035099100000000 ] - [ -0.0007947000000000, -0.0017057800000000, -0.0009425900000000 ] - [ -0.0006860600000000, 0.0008423700000000, -0.0007607700000000 ] - [ 0.0007251600000000, -0.0009254400000000, -0.0001810000000000 ] - [ 0.0000864600000000, 0.0007781600000000, -0.0007136900000000 ] - [ 0.0007459800000000, -0.0007530500000000, -0.0004211500000000 ] - [ 0.0002874100000000, 0.0011396400000000, 0.0011530700000000 ] - [ -0.0002488500000000, -0.0010564400000000, 0.0004456400000000 ] - [ 0.0006811000000000, 0.0007585900000000, -0.0001804200000000 ] - [ -0.0001730600000000, -0.0007475600000000, 0.0006057500000000 ] - [ 0.0028991200000000, 0.0130078500000000, -0.0004765400000000 ] - [ 0.0006492300000000, -0.0031321800000000, -0.0004939700000000 ] - [ -0.0019815800000000, 0.0009100700000000, -0.0041796000000000 ] - [ 0.0000275000000000, -0.0013942800000000, 0.0012854900000000 ] - [ -0.0000542700000000, 0.0011322600000000, -0.0000291500000000 ] - [ -0.0005929200000000, -0.0010536600000000, -0.0007315300000000 ] - [ 0.0003394400000000, 0.0007540100000000, -0.0013579600000000 ] - [ -0.0005169400000000, -0.0007463700000000, -0.0005691000000000 ] - [ 0.0036272200000000, 0.0135577100000000, -0.0021301200000000 ] - [ 0.0009821900000000, -0.0031238800000000, -0.0016538200000000 ] - [ -0.0016426600000000, 0.0009203600000000, -0.0053554200000000 ] - [ 0.0003722300000000, -0.0013948400000000, 0.0000887100000000 ] - [ 0.0169889400000000, 0.0047504200000000, 0.0197688500000000 ] - [ -0.0004396900000000, 0.0035778900000000, -0.0012822900000000 ] - [ 0.0017653500000000, -0.0019175800000000, -0.0163874900000000 ] - [ -0.0002823900000000, 0.0030601100000000, 0.0014593100000000 ] - [ -0.0003722600000000, -0.0020835500000000, -0.0009749100000000 ] - [ 0.0003398500000000, 0.0022833800000000, -0.0000317400000000 ] - [ 0.0003916600000000, -0.0015893300000000, 0.0005322000000000 ] - [ 0.0001325500000000, 0.0014819300000000, -0.0000593800000000 ] - [ 0.0166049600000000, 0.0048174500000000, 0.0198720600000000 ] - [ -0.0007420500000000, 0.0035884300000000, -0.0010283100000000 ] - [ 0.0014427800000000, -0.0019141400000000, -0.0161054300000000 ] - [ -0.0005825600000000, 0.0030502200000000, 0.0017372600000000 ] - [ -0.0000733100000000, -0.0021073700000000, -0.0007110400000000 ] - [ 0.0006410600000000, 0.0022824100000000, 0.0002316200000000 ] - [ 0.0006874400000000, -0.0015927000000000, 0.0007940300000000 ] - [ 0.0004386800000000, 0.0014912600000000, 0.0002021900000000 ] - [ 0.0093885000000000, -0.0003462200000000, 0.0001167800000000 ] - [ -0.0012244000000000, 0.0019771400000000, -0.0001854300000000 ] - [ 0.0016906900000000, -0.0010786400000000, -0.0000493400000000 ] - [ -0.0007385600000000, 0.0011478300000000, -0.0001328900000000 ] - [ -0.0039085000000000, -0.0031489100000000, -0.0031116300000000 ] - [ 0.0008449400000000, 0.0030362000000000, 0.0002880100000000 ] - [ -0.0060697500000000, -0.0020630500000000, 0.0040454900000000 ] - [ 0.0009671500000000, 0.0025908000000000, -0.0008611400000000 ] - [ 0.0095007700000000, -0.0003027900000000, 0.0007430900000000 ] - [ -0.0011042900000000, 0.0019800300000000, 0.0004492000000000 ] - [ 0.0018216100000000, -0.0010768900000000, 0.0005832900000000 ] - [ -0.0006111500000000, 0.0011432500000000, 0.0004982000000000 ] - [ -0.0040455000000000, -0.0031861000000000, -0.0024833900000000 ] - [ 0.0007100500000000, 0.0030368400000000, 0.0009148800000000 ] - [ -0.0061994600000000, -0.0020821600000000, 0.0046777100000000 ] - [ 0.0008301100000000, 0.0025968100000000, -0.0002248700000000 ] - [ -0.0216277000000000, -0.1241092000000000, -0.0294704600000000 ] - [ 0.0005840900000000, 0.0039688300000000, 0.0005288200000000 ] - [ -0.0017438600000000, -0.0052094200000000, 0.0002999600000000 ] - [ 0.0004131600000000, 0.0024621900000000, 0.0003030600000000 ] - [ 0.0004714600000000, -0.0018246100000000, 0.0003470000000000 ] - [ 0.0002476400000000, 0.0014541900000000, -0.0001907200000000 ] - [ 0.0004707900000000, -0.0018232500000000, 0.0003430300000000 ] - [ 0.0002476600000000, 0.0014544900000000, -0.0001904100000000 ] - [ -0.0005358100000000, 0.0221670300000000, -0.0009772200000000 ] - [ -0.0005369000000000, 0.0224609400000000, -0.0009760100000000 ] - [ -0.0006432200000000, 0.0013566700000000, 0.0002489500000000 ] - [ -0.0006401300000000, 0.0013470800000000, 0.0002462300000000 ] - [ 0.0001855700000000, 0.0003930100000000, 0.0005016500000000 ] - [ 0.0004164500000000, -0.0000461100000000, -0.0004077000000000 ] - [ 0.0004168800000000, -0.0000396700000000, -0.0004052500000000 ] - [ 0.0001843400000000, 0.0003862800000000, 0.0005017700000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009783400000000, 0.0006489400000000, 0.0075166000000000 ] - [ 0.0004351000000000, 0.0002064700000000, -0.0000109700000000 ] - [ 0.0021945700000000, 0.0009068100000000, -0.0053592900000000 ] - [ 0.0005266900000000, -0.0003471100000000, -0.0006767900000000 ] - [ 0.0013937900000000, 0.0000409600000000, 0.0017930100000000 ] - [ -0.0002900400000000, -0.0002751100000000, 0.0000143400000000 ] - [ -0.0014132600000000, 0.0002082800000000, -0.0022908600000000 ] - [ -0.0005863700000000, -0.0004546100000000, -0.0006988100000000 ] - [ -0.0037850400000000, -0.0058511000000000, 0.0020222900000000 ] - [ -0.0004131900000000, 0.0018910600000000, 0.0013028000000000 ] - [ 0.0006713700000000, 0.0024058900000000, -0.0024733200000000 ] - [ -0.0001144100000000, -0.0014034700000000, -0.0010989000000000 ] - [ 0.0013574200000000, -0.0007411200000000, 0.0013552500000000 ] - [ 0.0007322600000000, -0.0001709800000000, 0.0012183300000000 ] - [ -0.0002681000000000, 0.0004538400000000, -0.0007368400000000 ] - [ 0.0001192000000000, -0.0004254600000000, -0.0005235400000000 ] - [ -0.0014821200000000, 0.0004375500000000, 0.0085047300000000 ] - [ -0.0004039300000000, -0.0001320500000000, 0.0006331800000000 ] - [ 0.0013332500000000, 0.0005472000000000, -0.0047047100000000 ] - [ -0.0003146000000000, -0.0006823000000000, -0.0000353000000000 ] - [ 0.0022393200000000, 0.0003784300000000, 0.0024241000000000 ] - [ 0.0005460300000000, 0.0000701400000000, 0.0006510500000000 ] - [ -0.0005788200000000, 0.0005451700000000, -0.0016474700000000 ] - [ 0.0002526000000000, -0.0001183200000000, -0.0000562600000000 ] - [ -0.0029417500000000, -0.0061872100000000, 0.0013793000000000 ] - [ 0.0004248100000000, 0.0015523000000000, 0.0006555700000000 ] - [ 0.0015164500000000, 0.0020757700000000, -0.0030950200000000 ] - [ 0.0007230800000000, -0.0017475900000000, -0.0017328300000000 ] - [ 0.0005195400000000, -0.0004014400000000, 0.0007149300000000 ] - [ -0.0001104400000000, 0.0001606000000000, 0.0005749100000000 ] - [ -0.0011030400000000, 0.0007909800000000, -0.0013782400000000 ] - [ -0.0007175600000000, -0.0000846200000000, -0.0011679600000000 ] - [ -0.0004060700000000, 0.0066706200000000, 0.0143178600000000 ] - [ 0.0007365700000000, 0.0001071800000000, 0.0014509900000000 ] - [ 0.0004629200000000, 0.0018969500000000, -0.0049790300000000 ] - [ 0.0008088300000000, -0.0005442300000000, -0.0004710500000000 ] - [ -0.0010618900000000, -0.0002699000000000, 0.0013689100000000 ] - [ -0.0007703900000000, 0.0000109100000000, 0.0007903200000000 ] - [ -0.0009380200000000, 0.0002476100000000, -0.0003113300000000 ] - [ -0.0008405900000000, -0.0001717100000000, 0.0001221700000000 ] - [ -0.0019003000000000, 0.0060847100000000, 0.0129663400000000 ] - [ -0.0008621600000000, 0.0001106500000000, 0.0005780000000000 ] - [ -0.0011261400000000, 0.0019260700000000, -0.0058650700000000 ] - [ -0.0007826500000000, -0.0005465700000000, -0.0013330000000000 ] - [ 0.0005388700000000, -0.0002680100000000, 0.0004978800000000 ] - [ 0.0008255300000000, 0.0000101000000000, -0.0000796300000000 ] - [ 0.0006518000000000, 0.0002467400000000, -0.0011792300000000 ] - [ 0.0007584400000000, -0.0001713800000000, -0.0007498000000000 ] - [ -0.0008374000000000, 0.0006345500000000, 0.0023009800000000 ] - [ -0.0000798400000000, -0.0003119500000000, 0.0010768500000000 ] - [ 0.0009017800000000, -0.0000597100000000, -0.0010854000000000 ] - [ 0.0002351900000000, 0.0000483600000000, 0.0001375100000000 ] - [ -0.0028319200000000, -0.0037053500000000, 0.0117392700000000 ] - [ -0.0000409200000000, -0.0010596800000000, 0.0012586800000000 ] - [ -0.0011338100000000, -0.0017723300000000, -0.0066658800000000 ] - [ -0.0001572400000000, 0.0002285300000000, -0.0000249600000000 ] - [ -0.0011825800000000, 0.0006337300000000, 0.0011169400000000 ] - [ -0.0004244400000000, -0.0003110100000000, -0.0001131100000000 ] - [ 0.0005525100000000, -0.0000594500000000, -0.0022833700000000 ] - [ -0.0001085000000000, 0.0000481800000000, -0.0010518800000000 ] - [ -0.0022657200000000, -0.0033568400000000, 0.0102959300000000 ] - [ 0.0003045000000000, -0.0010627600000000, 0.0000611300000000 ] - [ -0.0008008000000000, -0.0017843600000000, -0.0078450000000000 ] - [ 0.0001869200000000, 0.0002311200000000, -0.0012146700000000 ] - [ 0.0146288200000000, 0.0220598300000000, 0.0204413100000000 ] - [ -0.0002246000000000, -0.0009717800000000, 0.0001982700000000 ] - [ -0.0043029500000000, -0.0074210400000000, 0.0132080500000000 ] - [ 0.0001000100000000, 0.0018520400000000, 0.0002529100000000 ] - [ -0.0003874100000000, 0.0001563400000000, -0.0031962800000000 ] - [ -0.0001333200000000, 0.0000885200000000, -0.0010236300000000 ] - [ 0.0004316400000000, -0.0004798900000000, 0.0020801600000000 ] - [ -0.0000109000000000, 0.0002612500000000, 0.0006343200000000 ] - [ 0.0141491300000000, 0.0217905700000000, 0.0205694000000000 ] - [ -0.0005256600000000, -0.0009711800000000, 0.0004690100000000 ] - [ -0.0046788600000000, -0.0075354800000000, 0.0134706000000000 ] - [ -0.0001992700000000, 0.0018499200000000, 0.0005086200000000 ] - [ -0.0000807600000000, 0.0001496800000000, -0.0029345700000000 ] - [ 0.0001707100000000, 0.0000881000000000, -0.0007605400000000 ] - [ 0.0007286600000000, -0.0004784000000000, 0.0023466000000000 ] - [ 0.0002885500000000, 0.0002601100000000, 0.0008927900000000 ] - [ -0.0004596200000000, 0.0009487900000000, -0.0078493500000000 ] - [ -0.0000658000000000, 0.0003483500000000, -0.0013202900000000 ] - [ 0.0000623800000000, -0.0001533600000000, 0.0029277400000000 ] - [ -0.0003017600000000, 0.0000758800000000, 0.0005521400000000 ] - [ 0.0057776600000000, -0.0056806000000000, 0.0031434200000000 ] - [ 0.0007654700000000, 0.0015402900000000, 0.0003013900000000 ] - [ -0.0071903000000000, 0.0029152400000000, 0.0037054700000000 ] - [ -0.0004665100000000, -0.0008628300000000, -0.0004734900000000 ] - [ -0.0002803600000000, 0.0009741200000000, -0.0072140300000000 ] - [ 0.0000648000000000, 0.0003486200000000, -0.0006887800000000 ] - [ 0.0001835700000000, -0.0001603200000000, 0.0035638300000000 ] - [ -0.0001726500000000, 0.0000763500000000, 0.0011828500000000 ] - [ 0.0056101200000000, -0.0056615400000000, 0.0037809900000000 ] - [ 0.0006354600000000, 0.0015402000000000, 0.0009352100000000 ] - [ -0.0073481400000000, 0.0029414100000000, 0.0043347600000000 ] - [ -0.0005971400000000, -0.0008617200000000, 0.0001540200000000 ] - [ -0.0077090800000000, -0.0294727800000000, -0.0991165700000000 ] - [ -0.0000029200000000, 0.0005287500000000, -0.0011082000000000 ] - [ 0.0000558400000000, 0.0003013200000000, 0.0080427300000000 ] - [ 0.0000897200000000, 0.0003042100000000, 0.0009904800000000 ] - [ 0.0005229400000000, -0.0003461800000000, 0.0003915400000000 ] - [ 0.0000659700000000, 0.0001893400000000, -0.0000058800000000 ] - [ 0.0005219100000000, -0.0003459700000000, 0.0003841100000000 ] - [ 0.0000670000000000, 0.0001896200000000, -0.0000081000000000 ] - [ 0.0010036600000000, 0.0010200200000000, -0.0097470600000000 ] - [ 0.0010040000000000, 0.0009312000000000, -0.0097519300000000 ] - [ -0.0000713700000000, -0.0002558800000000, 0.0037012000000000 ] - [ -0.0000708700000000, -0.0002431100000000, 0.0036944100000000 ] - [ 0.0001113600000000, 0.0005019200000000, 0.0003528600000000 ] - [ 0.0001162300000000, -0.0004053700000000, -0.0001296200000000 ] - [ 0.0001174400000000, -0.0004056800000000, -0.0001329400000000 ] - [ 0.0001102100000000, 0.0005024100000000, 0.0003494200000000 ]