# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9bf74174-34e6-45fb-8fc3-db0bbef922e6/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 Cs3Y2Br9 / R-3c (167) / materials id 568937](https://mdr.nims.go.jp/datasets/9264ea93-36e0-4d86-b999-a97d7e6ba0ee) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.740672750000006, 3.891729223333329, 6.404397733333326 ] # a - [ -6.740672749999993, 3.891729223333329, 6.404397733333326 ] # b - [ 0.000000000000006, -7.783458446666670, 6.404397733333326 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.087610450000000, 0.412389540000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.412389540000000, 0.750000000000000, 0.087610450000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.587610460000000, 0.250000000000001, 0.912389540000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.087610450000000, 0.412389540000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.912389540000001, 0.587610460000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.912389540000000, 0.587610460000001, 0.250000000000000 ] mass: 132.905452 - symbol: Y # 7 coordinates: [ 0.349868700000000, 0.349868710000000, 0.349868700000000 ] mass: 88.905850 - symbol: Y # 8 coordinates: [ 0.650131290000000, 0.650131300000001, 0.650131290000000 ] mass: 88.905850 - symbol: Y # 9 coordinates: [ 0.849868700000000, 0.849868710000002, 0.849868700000000 ] mass: 88.905850 - symbol: Y # 10 coordinates: [ 0.150131290000000, 0.150131300000003, 0.150131290000000 ] mass: 88.905850 - symbol: Br # 11 coordinates: [ 0.912177100000000, 0.266230490000000, 0.079612570000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.087822900000000, 0.733769530000001, 0.920387430000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.591611820000000, 0.908388190000001, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.920387430000000, 0.087822910000001, 0.733769520000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.750000000000000, 0.591611820000001, 0.908388190000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.587822900000000, 0.420387430000000, 0.233769520000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.091611820000000, 0.250000000000003, 0.408388190000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.079612570000000, 0.912177110000000, 0.266230480000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.412177100000000, 0.579612560000001, 0.766230480000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.266230480000000, 0.079612580000000, 0.912177100000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.733769520000000, 0.920387440000001, 0.087822900000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.766230480000000, 0.412177090000001, 0.579612570000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.420387430000000, 0.233769520000000, 0.587822900000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.908388190000000, 0.750000000000001, 0.591611820000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.408388190000000, 0.091611820000003, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.579612570000000, 0.766230470000001, 0.412177100000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.250000000000000, 0.408388190000003, 0.091611820000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.233769520000000, 0.587822900000000, 0.420387430000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.074176572360674, 0.042825864057395, 0.052047569063116 ] # a* - [ -0.074176572360674, 0.042825864057395, 0.052047569063117 ] # b* - [ 0.000000000000000, -0.085651728114791, 0.052047569063116 ] # c*unit_cell: lattice: - [ 13.481345500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.740672750000000, 11.675187670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.213193199999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.670943790000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.329056210000000, 0.995722880000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.337610460000000, 0.337610460000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.004277120000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.662389540000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.662389540000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.004277120000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.995722880000000, 0.329056210000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.004277120000000, 0.670943790000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.670943790000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.666666670000000, 0.995722880000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.329056210000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.337610460000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.662389540000000, 0.662389540000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.670943790000000, 0.004277120000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.337610460000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.333333330000000, 0.329056210000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.995722880000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 6 - symbol: Y # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.016535370000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.316797960000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.516535370000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816797960000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349868700000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650131300000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849868700000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150131300000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683202040000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.983464630000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.183202040000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.483464630000000 ] mass: 88.905850 reduced_to: 22 - symbol: Br # 31 coordinates: [ 0.826170380000000, 0.006394150000000, 0.086006720000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.840496280000000, 0.326939190000000, 0.247326620000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.174945150000000, 0.666666670000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.673060810000000, 0.513557100000000, 0.247326620000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.333333330000000, 0.508278480000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.507162950000000, 0.846890430000000, 0.080659950000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.174945150000000, 0.508278480000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.993605850000000, 0.819776240000000, 0.086006720000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.159503720000000, 0.486442900000000, 0.252673380000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.180223760000000, 0.173829620000000, 0.086006720000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.486442900000000, 0.159503720000000, 0.247326620000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.513557100000000, 0.673060810000000, 0.252673380000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.339727480000000, 0.492837050000000, 0.080659950000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.491721520000000, 0.825054850000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.491721520000000, 0.666666670000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.326939190000000, 0.840496280000000, 0.252673380000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.333333330000000, 0.825054850000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.153109570000000, 0.660272520000000, 0.080659950000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.492837050000000, 0.339727480000000, 0.419340050000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 50 coordinates: [ 0.507162950000000, 0.660272520000000, 0.580659950000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 51 coordinates: [ 0.841611820000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 52 coordinates: [ 0.339727480000000, 0.846890430000000, 0.580659950000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 53 coordinates: [ 0.000000000000000, 0.841611820000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 54 coordinates: [ 0.173829620000000, 0.180223760000000, 0.413993280000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 55 coordinates: [ 0.841611820000000, 0.841611820000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 56 coordinates: [ 0.660272520000000, 0.153109570000000, 0.419340050000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 57 coordinates: [ 0.826170380000000, 0.819776240000000, 0.586006720000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 58 coordinates: [ 0.846890430000000, 0.507162950000000, 0.419340050000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 59 coordinates: [ 0.153109570000000, 0.492837050000000, 0.580659950000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 60 coordinates: [ 0.180223760000000, 0.006394150000000, 0.586006720000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 61 coordinates: [ 0.006394150000000, 0.826170380000000, 0.413993280000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 62 coordinates: [ 0.158388180000000, 0.158388180000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 63 coordinates: [ 0.158388180000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 64 coordinates: [ 0.993605850000000, 0.173829620000000, 0.586006720000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 65 coordinates: [ 0.000000000000000, 0.158388180000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 66 coordinates: [ 0.819776240000000, 0.993605850000000, 0.413993280000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 67 coordinates: [ 0.159503720000000, 0.673060810000000, 0.752673380000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 68 coordinates: [ 0.173829620000000, 0.993605850000000, 0.913993280000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 69 coordinates: [ 0.508278480000000, 0.333333330000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 70 coordinates: [ 0.006394150000000, 0.180223760000000, 0.913993280000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 71 coordinates: [ 0.666666670000000, 0.174945150000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 72 coordinates: [ 0.840496280000000, 0.513557100000000, 0.747326620000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 73 coordinates: [ 0.508278480000000, 0.174945150000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 74 coordinates: [ 0.326939190000000, 0.486442900000000, 0.752673380000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 75 coordinates: [ 0.492837050000000, 0.153109570000000, 0.919340050000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 76 coordinates: [ 0.513557100000000, 0.840496280000000, 0.752673380000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 77 coordinates: [ 0.819776240000000, 0.826170380000000, 0.913993280000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 78 coordinates: [ 0.846890430000000, 0.339727480000000, 0.919340050000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 79 coordinates: [ 0.673060810000000, 0.159503720000000, 0.747326620000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 80 coordinates: [ 0.825054850000000, 0.491721520000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 81 coordinates: [ 0.825054850000000, 0.333333330000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 82 coordinates: [ 0.660272520000000, 0.507162950000000, 0.919340050000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 83 coordinates: [ 0.666666670000000, 0.491721520000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 84 coordinates: [ 0.486442900000000, 0.326939190000000, 0.747326620000000 ] mass: 79.904000 reduced_to: 48supercell: lattice: - [ 13.481345500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.740672750000000, 11.675187670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.213193199999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.666666670000000, 0.670943790000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.329056210000000, 0.995722880000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.337610460000000, 0.337610460000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.004277120000000, 0.333333330000000, 0.083333330000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.000000000000000, 0.662389540000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.662389540000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.333333330000000, 0.004277120000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.995722880000000, 0.329056210000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.004277120000000, 0.670943790000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.670943790000000, 0.666666670000000, 0.416666670000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.666666670000000, 0.995722880000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.329056210000000, 0.333333330000000, 0.583333330000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.337610460000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.662389540000000, 0.662389540000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 15 coordinates: [ 0.670943790000000, 0.004277120000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.337610460000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 17 coordinates: [ 0.333333330000000, 0.329056210000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.995722880000000, 0.666666670000000, 0.916666670000000 ] mass: 132.905452 reduced_to: 6 - symbol: Y # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.016535370000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.316797960000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.516535370000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816797960000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349868700000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650131300000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.849868700000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.150131300000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.683202040000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.983464630000000 ] mass: 88.905850 reduced_to: 20 - symbol: Y # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.183202040000000 ] mass: 88.905850 reduced_to: 21 - symbol: Y # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.483464630000000 ] mass: 88.905850 reduced_to: 22 - symbol: Br # 31 coordinates: [ 0.826170380000000, 0.006394150000000, 0.086006720000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.840496280000000, 0.326939190000000, 0.247326620000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.174945150000000, 0.666666670000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.673060810000000, 0.513557100000000, 0.247326620000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.333333330000000, 0.508278480000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.507162950000000, 0.846890430000000, 0.080659950000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.174945150000000, 0.508278480000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.993605850000000, 0.819776240000000, 0.086006720000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.159503720000000, 0.486442900000000, 0.252673380000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.180223760000000, 0.173829620000000, 0.086006720000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.486442900000000, 0.159503720000000, 0.247326620000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.513557100000000, 0.673060810000000, 0.252673380000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.339727480000000, 0.492837050000000, 0.080659950000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.491721520000000, 0.825054850000000, 0.416666670000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 45 coordinates: [ 0.491721520000000, 0.666666670000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.326939190000000, 0.840496280000000, 0.252673380000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 47 coordinates: [ 0.333333330000000, 0.825054850000000, 0.916666670000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 48 coordinates: [ 0.153109570000000, 0.660272520000000, 0.080659950000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 49 coordinates: [ 0.492837050000000, 0.339727480000000, 0.419340050000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 50 coordinates: [ 0.507162950000000, 0.660272520000000, 0.580659950000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 51 coordinates: [ 0.841611820000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 52 coordinates: [ 0.339727480000000, 0.846890430000000, 0.580659950000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 53 coordinates: [ 0.000000000000000, 0.841611820000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 54 coordinates: [ 0.173829620000000, 0.180223760000000, 0.413993280000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 55 coordinates: [ 0.841611820000000, 0.841611820000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 56 coordinates: [ 0.660272520000000, 0.153109570000000, 0.419340050000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 57 coordinates: [ 0.826170380000000, 0.819776240000000, 0.586006720000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 58 coordinates: [ 0.846890430000000, 0.507162950000000, 0.419340050000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 59 coordinates: [ 0.153109570000000, 0.492837050000000, 0.580659950000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 60 coordinates: [ 0.180223760000000, 0.006394150000000, 0.586006720000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 61 coordinates: [ 0.006394150000000, 0.826170380000000, 0.413993280000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 62 coordinates: [ 0.158388180000000, 0.158388180000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 63 coordinates: [ 0.158388180000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 64 coordinates: [ 0.993605850000000, 0.173829620000000, 0.586006720000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 65 coordinates: [ 0.000000000000000, 0.158388180000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 66 coordinates: [ 0.819776240000000, 0.993605850000000, 0.413993280000000 ] mass: 79.904000 reduced_to: 48 - symbol: Br # 67 coordinates: [ 0.159503720000000, 0.673060810000000, 0.752673380000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 68 coordinates: [ 0.173829620000000, 0.993605850000000, 0.913993280000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 69 coordinates: [ 0.508278480000000, 0.333333330000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 70 coordinates: [ 0.006394150000000, 0.180223760000000, 0.913993280000000 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 71 coordinates: [ 0.666666670000000, 0.174945150000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 72 coordinates: [ 0.840496280000000, 0.513557100000000, 0.747326620000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 73 coordinates: [ 0.508278480000000, 0.174945150000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 74 coordinates: [ 0.326939190000000, 0.486442900000000, 0.752673380000000 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 75 coordinates: [ 0.492837050000000, 0.153109570000000, 0.919340050000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 76 coordinates: [ 0.513557100000000, 0.840496280000000, 0.752673380000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 77 coordinates: [ 0.819776240000000, 0.826170380000000, 0.913993280000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 78 coordinates: [ 0.846890430000000, 0.339727480000000, 0.919340050000000 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 79 coordinates: [ 0.673060810000000, 0.159503720000000, 0.747326620000000 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 80 coordinates: [ 0.825054850000000, 0.491721520000000, 0.083333330000000 ] mass: 79.904000 reduced_to: 44 - symbol: Br # 81 coordinates: [ 0.825054850000000, 0.333333330000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 82 coordinates: [ 0.660272520000000, 0.507162950000000, 0.919340050000000 ] mass: 79.904000 reduced_to: 46 - symbol: Br # 83 coordinates: [ 0.666666670000000, 0.491721520000000, 0.583333330000000 ] mass: 79.904000 reduced_to: 47 - symbol: Br # 84 coordinates: [ 0.486442900000000, 0.326939190000000, 0.747326620000000 ] mass: 79.904000 reduced_to: 48displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0096408600000000, -0.0007706300000000, -0.0004669600000000 ] - [ 0.0007384900000000, 0.0000562800000000, -0.0000335100000000 ] - [ 0.0000539700000000, 0.0008590200000000, -0.0002912800000000 ] - [ 0.0003339200000000, 0.0001792100000000, -0.0000390100000000 ] - [ 0.0008654200000000, -0.0004283200000000, 0.0004902400000000 ] - [ -0.0005666700000000, -0.0005066800000000, -0.0002800200000000 ] - [ 0.0002353000000000, -0.0002871800000000, 0.0000305900000000 ] - [ 0.0002029900000000, 0.0003065500000000, 0.0000302000000000 ] - [ -0.0000232400000000, -0.0002254800000000, 0.0000271900000000 ] - [ -0.0004841900000000, -0.0000020300000000, 0.0000172100000000 ] - [ -0.0001633600000000, 0.0001426100000000, 0.0000249500000000 ] - [ 0.0002256800000000, 0.0000755500000000, 0.0000262200000000 ] - [ -0.0001126800000000, 0.0004777800000000, 0.0000057700000000 ] - [ -0.0004478000000000, -0.0003767300000000, -0.0000345200000000 ] - [ -0.0002935000000000, -0.0006851300000000, 0.0002564400000000 ] - [ 0.0005445600000000, -0.0001014600000000, 0.0000007000000000 ] - [ -0.0003297900000000, 0.0006631100000000, 0.0002528600000000 ] - [ 0.0009453800000000, -0.0000367300000000, -0.0005479900000000 ] - [ 0.0041839100000000, -0.0000258000000000, 0.0016489500000000 ] - [ 0.0012630000000000, 0.0000136200000000, -0.0007699800000000 ] - [ 0.0000987000000000, 0.0000083100000000, -0.0001541000000000 ] - [ 0.0008091500000000, -0.0000075100000000, 0.0009397900000000 ] - [ 0.0001317700000000, 0.0003962200000000, 0.0005207400000000 ] - [ 0.0000243500000000, 0.0000437800000000, -0.0000673800000000 ] - [ 0.0002280800000000, 0.0005952000000000, -0.0004217100000000 ] - [ -0.0006868600000000, 0.0029752500000000, 0.0008572600000000 ] - [ 0.0000179700000000, -0.0000794600000000, -0.0000384900000000 ] - [ -0.0002177300000000, -0.0017860700000000, -0.0007818500000000 ] - [ -0.0002348700000000, -0.0017967700000000, 0.0006796200000000 ] - [ 0.0000117900000000, -0.0000787200000000, 0.0001059900000000 ] - [ 0.0009307400000000, -0.0002547000000000, 0.0002617700000000 ] - [ -0.0002253900000000, 0.0001750200000000, -0.0002428400000000 ] - [ -0.0001819900000000, -0.0000086000000000, 0.0001464200000000 ] - [ 0.0005134800000000, 0.0000426000000000, 0.0001652500000000 ] - [ -0.0000095200000000, -0.0001090400000000, 0.0002128700000000 ] - [ -0.0001593000000000, -0.0000468800000000, -0.0003150600000000 ] - [ -0.0003780400000000, -0.0002137500000000, -0.0003915500000000 ] - [ 0.0014407200000000, -0.0005952700000000, -0.0005688400000000 ] - [ -0.0002362400000000, -0.0001557000000000, 0.0000938200000000 ] - [ -0.0000928100000000, -0.0006442200000000, 0.0002045400000000 ] - [ 0.0001613900000000, 0.0003626600000000, -0.0001466400000000 ] - [ -0.0002136400000000, -0.0000202500000000, 0.0001206000000000 ] - [ 0.0003918700000000, 0.0005428800000000, -0.0003791700000000 ] - [ -0.0000266800000000, 0.0000985800000000, 0.0002281800000000 ] - [ -0.0002491700000000, -0.0000168200000000, -0.0004558200000000 ] - [ -0.0002773200000000, 0.0001451100000000, 0.0000687300000000 ] - [ -0.0003613400000000, 0.0002382000000000, -0.0004021800000000 ] - [ -0.0011341900000000, -0.0000172200000000, 0.0003046000000000 ] - [ 0.0000634000000000, 0.0000153300000000, -0.0000300200000000 ] - [ 0.0000573800000000, -0.0000090700000000, -0.0000055900000000 ] - [ 0.0000456800000000, -0.0000591500000000, 0.0001278100000000 ] - [ -0.0000150200000000, 0.0000326900000000, 0.0000020000000000 ] - [ 0.0000018500000000, -0.0000406600000000, 0.0001074900000000 ] - [ -0.0000323300000000, -0.0001723400000000, -0.0001217200000000 ] - [ 0.0000881000000000, -0.0002393800000000, -0.0002250000000000 ] - [ 0.0000067200000000, 0.0000584700000000, 0.0000111500000000 ] - [ 0.0000302300000000, -0.0000062100000000, 0.0000304800000000 ] - [ 0.0000166600000000, 0.0000300900000000, -0.0000681700000000 ] - [ -0.0000250100000000, -0.0000318700000000, -0.0000012600000000 ] - [ 0.0000141500000000, -0.0000089800000000, 0.0000280900000000 ] - [ -0.0000362500000000, 0.0000118800000000, -0.0001508200000000 ] - [ 0.0000068600000000, -0.0000730900000000, 0.0000771900000000 ] - [ -0.0000249800000000, -0.0001689300000000, -0.0002592500000000 ] - [ 0.0000173600000000, -0.0000173400000000, 0.0000351000000000 ] - [ 0.0001058300000000, -0.0002637600000000, -0.0001599500000000 ] - [ 0.0001668400000000, -0.0000356000000000, -0.0001641800000000 ] - [ -0.0003404200000000, 0.0000188500000000, -0.0001518100000000 ] - [ -0.0000536600000000, -0.0001069800000000, 0.0000928300000000 ] - [ 0.0005723700000000, 0.0003000400000000, 0.0000169200000000 ] - [ 0.0000382500000000, -0.0001689600000000, -0.0000571300000000 ] - [ 0.0000104000000000, 0.0005494400000000, 0.0000224600000000 ] - [ -0.0000067800000000, 0.0000258400000000, 0.0000493000000000 ] - [ 0.0000161000000000, -0.0000011300000000, -0.0000144400000000 ] - [ 0.0000367200000000, -0.0002099300000000, -0.0002078700000000 ] - [ 0.0001484200000000, 0.0004002700000000, 0.0001663200000000 ] - [ 0.0000634100000000, 0.0001977000000000, -0.0002212600000000 ] - [ 0.0001831000000000, -0.0002478400000000, 0.0000264400000000 ] - [ -0.0002531300000000, 0.0001647600000000, 0.0002788600000000 ] - [ 0.0000068100000000, 0.0000733800000000, -0.0000276900000000 ] - [ 0.0008466800000000, 0.0007697800000000, -0.0000156500000000 ] - [ 0.0000359400000000, 0.0000181600000000, -0.0000171300000000 ] - [ 0.0005118500000000, 0.0000422800000000, -0.0000663400000000 ] - [ 0.0000176500000000, 0.0000200200000000, -0.0000127400000000 ] - [ 0.0000734100000000, 0.0000118300000000, 0.0000129400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0099040700000000, 0.0005936100000000, 0.0004701900000000 ] - [ -0.0004806900000000, 0.0003680000000000, 0.0000345000000000 ] - [ 0.0003828500000000, -0.0001099200000000, 0.0002921500000000 ] - [ -0.0008236700000000, -0.0001691300000000, 0.0000397800000000 ] - [ -0.0004277400000000, -0.0003376300000000, -0.0004867900000000 ] - [ -0.0003098200000000, 0.0005025500000000, 0.0002811400000000 ] - [ 0.0000232000000000, -0.0001304100000000, -0.0000312500000000 ] - [ 0.0000351100000000, 0.0001258200000000, -0.0000307800000000 ] - [ -0.0002158400000000, -0.0002142000000000, -0.0000266900000000 ] - [ -0.0000020300000000, -0.0000107000000000, -0.0000189400000000 ] - [ -0.0000947500000000, 0.0002704800000000, -0.0000247600000000 ] - [ 0.0002624700000000, -0.0000693500000000, -0.0000251800000000 ] - [ -0.0003242000000000, 0.0002810400000000, -0.0000055900000000 ] - [ 0.0000143100000000, -0.0003798600000000, 0.0000354800000000 ] - [ 0.0000368200000000, 0.0002581400000000, -0.0002580900000000 ] - [ 0.0003339400000000, 0.0001022700000000, -0.0000007400000000 ] - [ 0.0000964700000000, -0.0002406700000000, -0.0002546800000000 ] - [ -0.0004551500000000, 0.0000181700000000, 0.0005434600000000 ] - [ -0.0042199500000000, 0.0000209600000000, -0.0016513500000000 ] - [ -0.0012607500000000, -0.0000191400000000, 0.0007559300000000 ] - [ -0.0000963600000000, -0.0000122300000000, 0.0001710000000000 ] - [ -0.0008063300000000, 0.0000043400000000, -0.0009591900000000 ] - [ -0.0001331100000000, -0.0004009100000000, -0.0005313500000000 ] - [ -0.0000253100000000, -0.0000470200000000, 0.0000771900000000 ] - [ -0.0002298500000000, -0.0006037800000000, 0.0004165900000000 ] - [ 0.0006734100000000, -0.0029677000000000, -0.0008422500000000 ] - [ -0.0000216900000000, 0.0000781900000000, 0.0000558100000000 ] - [ 0.0002064300000000, 0.0017827200000000, 0.0007600900000000 ] - [ 0.0002238700000000, 0.0017926900000000, -0.0006569400000000 ] - [ -0.0000131500000000, 0.0000779100000000, -0.0001235300000000 ] - [ -0.0009680600000000, 0.0002520200000000, -0.0002112800000000 ] - [ 0.0001997900000000, -0.0001902200000000, 0.0001972900000000 ] - [ 0.0001230100000000, -0.0000128400000000, -0.0001459400000000 ] - [ -0.0004850700000000, -0.0000735100000000, -0.0002073900000000 ] - [ 0.0000412800000000, 0.0000578600000000, -0.0002125300000000 ] - [ 0.0000874500000000, 0.0000453300000000, 0.0002685900000000 ] - [ 0.0003456900000000, 0.0001749900000000, 0.0003924400000000 ] - [ -0.0013359000000000, 0.0005953800000000, 0.0006157400000000 ] - [ 0.0002604000000000, 0.0001689400000000, -0.0000487100000000 ] - [ 0.0001156800000000, 0.0006799100000000, -0.0001570300000000 ] - [ -0.0001582400000000, -0.0003375200000000, 0.0001011800000000 ] - [ 0.0001745100000000, 0.0000287200000000, -0.0000562200000000 ] - [ -0.0004625400000000, -0.0005517400000000, 0.0003316700000000 ] - [ 0.0000406500000000, -0.0000541200000000, -0.0002288700000000 ] - [ 0.0002954000000000, 0.0000099100000000, 0.0004442200000000 ] - [ 0.0002784000000000, -0.0001750200000000, -0.0000249100000000 ] - [ 0.0003485500000000, -0.0001814600000000, 0.0004025200000000 ] - [ 0.0011665900000000, 0.0000053700000000, -0.0003503100000000 ] - [ -0.0000297400000000, -0.0000078800000000, 0.0000767900000000 ] - [ -0.0000904100000000, -0.0000046400000000, -0.0000409700000000 ] - [ -0.0000971600000000, 0.0000494100000000, -0.0001258900000000 ] - [ 0.0000385400000000, -0.0000596500000000, -0.0000477000000000 ] - [ 0.0000185500000000, -0.0000113700000000, -0.0001060700000000 ] - [ 0.0000543600000000, 0.0002067600000000, 0.0000724300000000 ] - [ -0.0001046500000000, 0.0002042200000000, 0.0002262100000000 ] - [ -0.0000299100000000, -0.0000369100000000, 0.0000345100000000 ] - [ -0.0000518400000000, -0.0000346300000000, 0.0000180800000000 ] - [ -0.0000230800000000, -0.0000664600000000, 0.0001143000000000 ] - [ 0.0000316900000000, 0.0000607100000000, -0.0000446500000000 ] - [ 0.0000300600000000, 0.0000039900000000, 0.0000197300000000 ] - [ 0.0000581800000000, -0.0000531100000000, 0.0001012900000000 ] - [ 0.0000142300000000, 0.0001070600000000, -0.0000768000000000 ] - [ 0.0000776900000000, 0.0001726300000000, 0.0002556700000000 ] - [ -0.0000390100000000, 0.0000528400000000, 0.0000137200000000 ] - [ -0.0001247200000000, 0.0003096800000000, 0.0001580500000000 ] - [ -0.0002099000000000, 0.0000352100000000, 0.0001155800000000 ] - [ 0.0003657300000000, -0.0000094500000000, 0.0001973700000000 ] - [ 0.0000958000000000, 0.0001039100000000, -0.0001403000000000 ] - [ -0.0006249400000000, -0.0002986800000000, -0.0000143400000000 ] - [ -0.0000622500000000, 0.0002016000000000, 0.0000089500000000 ] - [ 0.0000045500000000, -0.0006123600000000, -0.0000197000000000 ] - [ -0.0000166600000000, -0.0000448000000000, -0.0000953200000000 ] - [ -0.0000295500000000, -0.0000488200000000, 0.0000145600000000 ] - [ -0.0000596500000000, 0.0002267200000000, 0.0002546200000000 ] - [ -0.0001221500000000, -0.0003816800000000, -0.0001199300000000 ] - [ -0.0000656000000000, -0.0002292100000000, 0.0002673300000000 ] - [ -0.0002006400000000, 0.0002119600000000, -0.0000798400000000 ] - [ 0.0002226300000000, -0.0001575200000000, -0.0002328000000000 ] - [ -0.0000080400000000, -0.0000487700000000, -0.0000175900000000 ] - [ -0.0007703500000000, -0.0007571900000000, 0.0000172400000000 ] - [ 0.0000220700000000, -0.0000031000000000, 0.0000160800000000 ] - [ -0.0005004600000000, -0.0000846400000000, 0.0001114500000000 ] - [ -0.0000488300000000, 0.0000245600000000, 0.0000116300000000 ] - [ -0.0000447200000000, -0.0000265700000000, -0.0000594100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003564400000000, -0.0004718300000000, -0.0070714500000000 ] - [ 0.0001630500000000, 0.0001865600000000, -0.0003635700000000 ] - [ -0.0000396800000000, -0.0000961100000000, -0.0000528200000000 ] - [ -0.0002500700000000, 0.0000500000000000, -0.0003636300000000 ] - [ 0.0007065300000000, -0.0003703300000000, -0.0000869800000000 ] - [ -0.0006928100000000, 0.0004823900000000, -0.0000527400000000 ] - [ 0.0001349000000000, -0.0001748200000000, 0.0001864600000000 ] - [ 0.0000884300000000, 0.0002009800000000, 0.0001876400000000 ] - [ -0.0001464700000000, -0.0002041700000000, 0.0003401500000000 ] - [ -0.0001903100000000, 0.0000049300000000, 0.0006579600000000 ] - [ -0.0001044500000000, 0.0002224100000000, 0.0003317200000000 ] - [ 0.0002426900000000, -0.0000257300000000, 0.0003404400000000 ] - [ -0.0001876600000000, 0.0003700300000000, 0.0001874000000000 ] - [ -0.0001825300000000, -0.0003360600000000, 0.0006564400000000 ] - [ 0.0001615700000000, -0.0006731000000000, -0.0000514800000000 ] - [ 0.0004096300000000, -0.0000161700000000, 0.0001884400000000 ] - [ 0.0001355400000000, 0.0006303000000000, -0.0000853900000000 ] - [ -0.0002921600000000, 0.0000060900000000, -0.0000513900000000 ] - [ 0.0013415000000000, 0.0000392400000000, -0.0016211100000000 ] - [ -0.0018105900000000, -0.0000431800000000, 0.0009453200000000 ] - [ -0.0000697500000000, -0.0000058600000000, 0.0008908600000000 ] - [ 0.0011092700000000, -0.0000044300000000, 0.0008797300000000 ] - [ 0.0005523200000000, 0.0009657900000000, 0.0008850200000000 ] - [ -0.0000402700000000, -0.0000581400000000, 0.0008859500000000 ] - [ -0.0009374400000000, -0.0015420400000000, 0.0009482300000000 ] - [ 0.0007020500000000, 0.0011388000000000, -0.0016419900000000 ] - [ -0.0000659500000000, 0.0001225500000000, 0.0008084800000000 ] - [ -0.0010503500000000, 0.0017791900000000, -0.0019010700000000 ] - [ 0.0010170300000000, -0.0018016400000000, -0.0018948700000000 ] - [ 0.0000732100000000, -0.0001160800000000, 0.0007906800000000 ] - [ 0.0002656800000000, -0.0001338800000000, 0.0007447800000000 ] - [ -0.0001517200000000, 0.0000718900000000, 0.0001374600000000 ] - [ 0.0001261600000000, -0.0000133700000000, -0.0004004300000000 ] - [ -0.0002545600000000, 0.0005109500000000, 0.0017996200000000 ] - [ 0.0001191500000000, 0.0000303500000000, -0.0004331200000000 ] - [ 0.0000122500000000, 0.0003040500000000, 0.0006951000000000 ] - [ -0.0002447100000000, -0.0001439300000000, 0.0001944300000000 ] - [ -0.0002261800000000, 0.0002144300000000, 0.0007532600000000 ] - [ 0.0002391200000000, 0.0002422700000000, 0.0001642500000000 ] - [ -0.0001509000000000, -0.0002401600000000, 0.0003667300000000 ] - [ -0.0000011100000000, 0.0001680600000000, 0.0001440200000000 ] - [ 0.0006264200000000, 0.0000450600000000, 0.0003061900000000 ] - [ 0.0000788200000000, -0.0003037600000000, 0.0007034500000000 ] - [ 0.0001163500000000, -0.0000338100000000, -0.0004523000000000 ] - [ -0.0007627300000000, -0.0000132900000000, 0.0003873200000000 ] - [ 0.0002367200000000, -0.0002437700000000, 0.0001682000000000 ] - [ -0.0002348300000000, 0.0001532000000000, 0.0001962100000000 ] - [ -0.0002922800000000, -0.0000153800000000, 0.0003201600000000 ] - [ -0.0001426800000000, 0.0000938600000000, -0.0002650200000000 ] - [ -0.0001648400000000, -0.0000004900000000, -0.0003186900000000 ] - [ -0.0000242700000000, 0.0001195900000000, -0.0004506600000000 ] - [ 0.0001000300000000, -0.0001535500000000, -0.0002905500000000 ] - [ 0.0001098900000000, 0.0000346700000000, -0.0004322300000000 ] - [ -0.0001205300000000, -0.0002297300000000, -0.0002254700000000 ] - [ -0.0004075600000000, -0.0006849500000000, 0.0004191700000000 ] - [ 0.0000301200000000, -0.0000687200000000, -0.0001467700000000 ] - [ -0.0000818600000000, -0.0001517600000000, -0.0002716900000000 ] - [ 0.0000061600000000, 0.0001469700000000, -0.0002547300000000 ] - [ 0.0000968000000000, 0.0001537400000000, -0.0002854500000000 ] - [ 0.0001898600000000, 0.0000115100000000, -0.0002391700000000 ] - [ -0.0001688600000000, 0.0000299400000000, -0.0002866700000000 ] - [ 0.0000857200000000, 0.0001572800000000, -0.0004001500000000 ] - [ -0.0001948000000000, -0.0001317300000000, 0.0001966600000000 ] - [ -0.0000903700000000, 0.0001678600000000, -0.0002436200000000 ] - [ -0.0000191100000000, -0.0002328500000000, 0.0001993300000000 ] - [ 0.0001080900000000, -0.0001335600000000, -0.0002986500000000 ] - [ -0.0002699300000000, 0.0000168900000000, -0.0001794400000000 ] - [ 0.0003368700000000, 0.0000793200000000, 0.0001162200000000 ] - [ -0.0000436300000000, 0.0000128900000000, 0.0010494800000000 ] - [ -0.0000936800000000, 0.0003368800000000, 0.0001208000000000 ] - [ 0.0000001100000000, -0.0000355400000000, 0.0007161100000000 ] - [ -0.0000143600000000, -0.0001881100000000, -0.0003107400000000 ] - [ -0.0000068800000000, -0.0000248800000000, -0.0003305600000000 ] - [ -0.0000573600000000, -0.0001719100000000, -0.0002395300000000 ] - [ 0.0000101500000000, -0.0001495800000000, 0.0001815700000000 ] - [ -0.0000511500000000, 0.0001673300000000, -0.0002523800000000 ] - [ 0.0003578700000000, 0.0005408100000000, 0.0002126400000000 ] - [ 0.0001181800000000, -0.0000735500000000, 0.0001878600000000 ] - [ -0.0000490300000000, 0.0000892600000000, -0.0001925300000000 ] - [ 0.0000166300000000, 0.0000005700000000, 0.0010490800000000 ] - [ 0.0000306500000000, 0.0000099800000000, -0.0003311400000000 ] - [ 0.0003400400000000, -0.0005425600000000, 0.0017815300000000 ] - [ -0.0000176400000000, 0.0000247300000000, -0.0003519300000000 ] - [ 0.0001588900000000, -0.0000791300000000, -0.0003004400000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0043135000000000, -0.0000598600000000, 0.0013462500000000 ] - [ -0.0005688600000000, -0.0025784000000000, -0.0007026700000000 ] - [ 0.0004252000000000, -0.0002331700000000, 0.0009375100000000 ] - [ -0.0010545900000000, 0.0029102000000000, -0.0006351100000000 ] - [ 0.0014551900000000, -0.0003787600000000, -0.0018060800000000 ] - [ -0.0002487000000000, 0.0005857100000000, 0.0008647900000000 ] - [ 0.0001290900000000, -0.0002899400000000, -0.0000646800000000 ] - [ 0.0001115600000000, 0.0002922300000000, -0.0000739900000000 ] - [ -0.0000416800000000, -0.0002212200000000, 0.0000708500000000 ] - [ -0.0001106800000000, -0.0000023000000000, 0.0001375900000000 ] - [ -0.0001238700000000, 0.0002594800000000, -0.0000401000000000 ] - [ 0.0002373500000000, -0.0000337300000000, -0.0000300000000000 ] - [ -0.0001062100000000, 0.0007644500000000, 0.0005520200000000 ] - [ 0.0005674400000000, -0.0003852300000000, -0.0011089400000000 ] - [ -0.0003798200000000, 0.0015641400000000, -0.0010160100000000 ] - [ 0.0005500300000000, -0.0003950200000000, 0.0005596300000000 ] - [ -0.0003506500000000, -0.0015941700000000, -0.0010500000000000 ] - [ 0.0030955900000000, -0.0000076200000000, 0.0020599600000000 ] - [ -0.0948494200000000, 0.0000724800000000, -0.0004372200000000 ] - [ -0.0020664400000000, -0.0000010000000000, -0.0000094600000000 ] - [ -0.0002610100000000, -0.0000146800000000, 0.0000086000000000 ] - [ -0.0127737900000000, 0.0000901200000000, 0.0000130300000000 ] - [ 0.0003117200000000, -0.0000648800000000, -0.0000037500000000 ] - [ 0.0002333600000000, 0.0000000900000000, 0.0000043500000000 ] - [ 0.0010355200000000, 0.0008770100000000, -0.0000037200000000 ] - [ 0.0011691500000000, -0.0017110400000000, 0.0000060000000000 ] - [ 0.0003100500000000, 0.0000663300000000, 0.0000079700000000 ] - [ 0.0016273900000000, -0.0000044100000000, -0.0000075900000000 ] - [ 0.0010333500000000, 0.0008731600000000, 0.0000090400000000 ] - [ 0.0001781200000000, 0.0000680000000000, -0.0000082200000000 ] - [ -0.0008980500000000, -0.0004044600000000, -0.0003200400000000 ] - [ -0.0003336600000000, -0.0003166200000000, 0.0000200100000000 ] - [ 0.0001488800000000, -0.0000117300000000, 0.0000280100000000 ] - [ -0.0004490500000000, 0.0000735600000000, -0.0000506200000000 ] - [ 0.0002035500000000, -0.0000131200000000, -0.0000008500000000 ] - [ 0.0125561900000000, 0.0157972800000000, 0.0103852100000000 ] - [ 0.0068204800000000, 0.0058889000000000, 0.0029187700000000 ] - [ -0.0016107300000000, 0.0012042500000000, 0.0006751700000000 ] - [ 0.0010029600000000, -0.0001201100000000, 0.0005180500000000 ] - [ 0.0001684300000000, 0.0010739500000000, -0.0002831600000000 ] - [ -0.0000471800000000, 0.0000245400000000, -0.0000401900000000 ] - [ 0.0007646300000000, 0.0000071600000000, -0.0010444900000000 ] - [ 0.0147919300000000, -0.0174616600000000, 0.0117632800000000 ] - [ 0.0001997700000000, 0.0000166400000000, -0.0000265800000000 ] - [ 0.0171069400000000, 0.0000698600000000, -0.0057356400000000 ] - [ 0.0009988300000000, 0.0001048100000000, 0.0005917600000000 ] - [ 0.0067520700000000, -0.0056058700000000, 0.0025317400000000 ] - [ 0.0414501500000000, 0.0010587500000000, -0.0215137600000000 ] - [ -0.0000785100000000, 0.0000281400000000, -0.0000521600000000 ] - [ 0.0000914000000000, -0.0000029700000000, 0.0000465100000000 ] - [ -0.0002066700000000, -0.0001005200000000, 0.0000544300000000 ] - [ 0.0001136800000000, -0.0000141500000000, -0.0000552300000000 ] - [ -0.0001947100000000, 0.0000355100000000, -0.0000756800000000 ] - [ 0.0000225800000000, 0.0000840200000000, -0.0000489600000000 ] - [ -0.0002973600000000, -0.0000334700000000, -0.0000587900000000 ] - [ -0.0000055600000000, -0.0000376900000000, -0.0000058400000000 ] - [ -0.0000991600000000, -0.0000976300000000, 0.0000480500000000 ] - [ -0.0001122200000000, -0.0001199400000000, 0.0001282600000000 ] - [ 0.0001057900000000, 0.0000240300000000, -0.0000616400000000 ] - [ -0.0000567900000000, 0.0000158100000000, 0.0000125800000000 ] - [ -0.0001144200000000, 0.0001170600000000, 0.0000217200000000 ] - [ -0.0000482200000000, 0.0000172300000000, 0.0000246700000000 ] - [ -0.0002193400000000, 0.0001901000000000, 0.0000390900000000 ] - [ -0.0000101800000000, -0.0000222600000000, 0.0000138300000000 ] - [ -0.0000998600000000, 0.0000708100000000, 0.0000167100000000 ] - [ -0.0001358800000000, -0.0000164400000000, -0.0000478200000000 ] - [ 0.0010492900000000, -0.0000580300000000, -0.0005074000000000 ] - [ -0.0006649800000000, 0.0004316900000000, -0.0003489100000000 ] - [ -0.0009297400000000, 0.0000835500000000, -0.0000300700000000 ] - [ 0.0000667300000000, -0.0005679000000000, -0.0001351700000000 ] - [ 0.0000098900000000, -0.0006864200000000, -0.0000164000000000 ] - [ -0.0002694800000000, -0.0001203000000000, -0.0001764900000000 ] - [ -0.0000238500000000, -0.0000015200000000, -0.0000072100000000 ] - [ 0.0015695300000000, 0.0002989500000000, 0.0001833100000000 ] - [ 0.0000584600000000, 0.0005279600000000, 0.0002377600000000 ] - [ 0.0016132200000000, -0.0003737000000000, 0.0003957300000000 ] - [ -0.0011926300000000, -0.0007549500000000, 0.0004115900000000 ] - [ -0.0008003000000000, -0.0005220800000000, 0.0001122000000000 ] - [ -0.0000025200000000, -0.0000541400000000, -0.0000199900000000 ] - [ -0.0010708900000000, -0.0010531600000000, 0.0000486900000000 ] - [ -0.0000330400000000, -0.0000069100000000, -0.0000152700000000 ] - [ -0.0012699700000000, 0.0006964400000000, -0.0002778400000000 ] - [ -0.0000865700000000, 0.0000631400000000, 0.0000217700000000 ] - [ -0.0001517900000000, 0.0001256100000000, 0.0001272500000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040532700000000, -0.0003663900000000, -0.0013325300000000 ] - [ 0.0008342200000000, 0.0030166800000000, 0.0007043400000000 ] - [ 0.0000085500000000, 0.0009875400000000, -0.0009433000000000 ] - [ 0.0005699500000000, -0.0029071200000000, 0.0006362600000000 ] - [ -0.0010237700000000, -0.0003828400000000, 0.0018097300000000 ] - [ -0.0006304600000000, -0.0005913300000000, -0.0008707400000000 ] - [ 0.0001300000000000, -0.0001253500000000, 0.0000645400000000 ] - [ 0.0001267300000000, 0.0001440100000000, 0.0000742300000000 ] - [ -0.0001976400000000, -0.0002166300000000, -0.0000704300000000 ] - [ -0.0003778200000000, -0.0000071600000000, -0.0001392300000000 ] - [ -0.0001352500000000, 0.0001578100000000, 0.0000399900000000 ] - [ 0.0002517000000000, 0.0000428700000000, 0.0000311200000000 ] - [ -0.0003296400000000, -0.0000023600000000, -0.0005507500000000 ] - [ -0.0010028200000000, -0.0003677800000000, 0.0011112600000000 ] - [ 0.0001188500000000, -0.0019884000000000, 0.0010195600000000 ] - [ 0.0003280000000000, 0.0003977400000000, -0.0005580400000000 ] - [ 0.0001134000000000, 0.0020195000000000, 0.0010520100000000 ] - [ -0.0026250600000000, -0.0000074800000000, -0.0020770800000000 ] - [ 0.0959929000000000, 0.0000719300000000, -0.0004577500000000 ] - [ 0.0020752900000000, -0.0000009100000000, -0.0000075500000000 ] - [ 0.0002633900000000, 0.0000139400000000, 0.0000066800000000 ] - [ 0.0127553300000000, -0.0000872700000000, 0.0000153200000000 ] - [ -0.0003122700000000, 0.0000667500000000, -0.0000058200000000 ] - [ -0.0002341700000000, 0.0000002000000000, 0.0000060700000000 ] - [ -0.0010337900000000, -0.0008753400000000, -0.0000056000000000 ] - [ -0.0011719700000000, 0.0017218700000000, 0.0000079900000000 ] - [ -0.0003142800000000, -0.0000659600000000, 0.0000062200000000 ] - [ -0.0016297300000000, -0.0000041000000000, -0.0000057800000000 ] - [ -0.0010359300000000, -0.0008790800000000, 0.0000070200000000 ] - [ -0.0001795800000000, -0.0000662600000000, -0.0000061500000000 ] - [ 0.0008562900000000, 0.0004036100000000, 0.0003695900000000 ] - [ 0.0003070800000000, 0.0003044600000000, -0.0000667300000000 ] - [ -0.0002064200000000, -0.0000066900000000, -0.0000272500000000 ] - [ 0.0004735200000000, -0.0000919200000000, 0.0000019200000000 ] - [ -0.0001733000000000, -0.0000329800000000, 0.0000014600000000 ] - [ -0.0125953100000000, -0.0155708800000000, -0.0102683700000000 ] - [ -0.0068493700000000, -0.0059670300000000, -0.0029512000000000 ] - [ 0.0016410400000000, -0.0012462200000000, -0.0006299100000000 ] - [ -0.0009822400000000, 0.0001379400000000, -0.0004767500000000 ] - [ -0.0001469200000000, -0.0010411800000000, 0.0003330500000000 ] - [ 0.0000496300000000, 0.0000054000000000, -0.0000070900000000 ] - [ -0.0007937100000000, 0.0000048300000000, 0.0010937300000000 ] - [ -0.0147589000000000, 0.0171545000000000, -0.0115847600000000 ] - [ -0.0001873400000000, 0.0000288600000000, 0.0000261800000000 ] - [ -0.0165585800000000, -0.0000736900000000, 0.0052438500000000 ] - [ -0.0010021200000000, -0.0001340300000000, -0.0005510800000000 ] - [ -0.0067708400000000, 0.0057088000000000, -0.0025715200000000 ] - [ -0.0430677400000000, -0.0011300800000000, 0.0225002500000000 ] - [ 0.0001123300000000, -0.0000169100000000, 0.0000999800000000 ] - [ -0.0001253000000000, -0.0000082900000000, -0.0000942000000000 ] - [ 0.0001575800000000, 0.0000931900000000, -0.0000514400000000 ] - [ -0.0000893900000000, -0.0000100800000000, 0.0000082000000000 ] - [ 0.0002134600000000, -0.0000832000000000, 0.0000785100000000 ] - [ -0.0000019700000000, -0.0000477400000000, -0.0000013800000000 ] - [ 0.0002785900000000, -0.0000019500000000, 0.0000569600000000 ] - [ -0.0000183400000000, 0.0000621900000000, 0.0000527700000000 ] - [ 0.0000776600000000, 0.0000592900000000, 0.0000018000000000 ] - [ 0.0001056800000000, 0.0000863200000000, -0.0000812300000000 ] - [ -0.0000996700000000, 0.0000087700000000, 0.0000147200000000 ] - [ 0.0001004200000000, -0.0000173300000000, 0.0000368700000000 ] - [ 0.0001360000000000, -0.0001546900000000, -0.0000724400000000 ] - [ 0.0000679500000000, 0.0000174400000000, -0.0000233800000000 ] - [ 0.0002694100000000, -0.0001836800000000, -0.0000421200000000 ] - [ -0.0000120900000000, 0.0000607100000000, 0.0000363000000000 ] - [ 0.0000811800000000, -0.0000243600000000, -0.0000184000000000 ] - [ 0.0000941100000000, 0.0000183900000000, -0.0000021100000000 ] - [ -0.0010239800000000, 0.0000704000000000, 0.0005515100000000 ] - [ 0.0007037400000000, -0.0004324400000000, 0.0002999000000000 ] - [ 0.0008738000000000, -0.0000779000000000, 0.0000321100000000 ] - [ -0.0000898300000000, 0.0006009100000000, 0.0000856800000000 ] - [ 0.0000014200000000, 0.0006322200000000, 0.0000186900000000 ] - [ 0.0002455500000000, 0.0001059900000000, 0.0001309700000000 ] - [ 0.0000110300000000, -0.0000436900000000, 0.0000075600000000 ] - [ -0.0015906600000000, -0.0002805700000000, -0.0001333800000000 ] - [ -0.0000324600000000, -0.0005039500000000, -0.0001893500000000 ] - [ -0.0016126900000000, 0.0003456600000000, -0.0003462600000000 ] - [ 0.0011711300000000, 0.0007162200000000, -0.0004586000000000 ] - [ 0.0007692300000000, 0.0005342300000000, -0.0000645100000000 ] - [ 0.0000015400000000, 0.0000824100000000, -0.0000263600000000 ] - [ 0.0011086500000000, 0.0010950500000000, -0.0000485700000000 ] - [ 0.0000890500000000, 0.0000251700000000, 0.0000143400000000 ] - [ 0.0012741000000000, -0.0007260200000000, 0.0003271000000000 ] - [ 0.0000560800000000, -0.0000173400000000, -0.0000226000000000 ] - [ 0.0001810700000000, -0.0001372000000000, -0.0001745600000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0017652800000000, -0.0001873200000000, -0.0016366200000000 ] - [ -0.0007204200000000, 0.0016224400000000, -0.0016366200000000 ] - [ 0.0006370600000000, -0.0002590200000000, 0.0009483900000000 ] - [ -0.0010448700000000, -0.0014351200000000, -0.0016366200000000 ] - [ -0.0005428400000000, -0.0004222000000000, 0.0009483900000000 ] - [ -0.0000942100000000, 0.0006812200000000, 0.0009483900000000 ] - [ 0.0000807400000000, -0.0000493000000000, 0.0007976400000000 ] - [ 0.0000023300000000, 0.0000945800000000, 0.0007976400000000 ] - [ 0.0000439800000000, -0.0002055600000000, 0.0008801200000000 ] - [ -0.0000830700000000, -0.0000452700000000, 0.0007976400000000 ] - [ -0.0002000100000000, 0.0000646900000000, 0.0008801200000000 ] - [ 0.0001560300000000, 0.0001408700000000, 0.0008801200000000 ] - [ 0.0003046500000000, 0.0011682200000000, 0.0008882800000000 ] - [ -0.0011640300000000, -0.0003202700000000, 0.0008882800000000 ] - [ -0.0007944600000000, -0.0014827100000000, -0.0018936200000000 ] - [ 0.0008593800000000, -0.0008479400000000, 0.0008882800000000 ] - [ -0.0008868300000000, 0.0014293800000000, -0.0018936200000000 ] - [ 0.0016812900000000, 0.0000533300000000, -0.0018936200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0888306500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039826300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026542000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0171129100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013619700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013191400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000308800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003371900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013765200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042969500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000233700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016751200000000 ] - [ -0.0004507000000000, -0.0002640300000000, 0.0002461700000000 ] - [ 0.0001033100000000, 0.0000588000000000, -0.0000813600000000 ] - [ 0.0000526500000000, -0.0000034300000000, -0.0012133400000000 ] - [ -0.0001025800000000, 0.0000600600000000, -0.0000813600000000 ] - [ -0.0000233600000000, 0.0000473100000000, -0.0012133400000000 ] - [ 0.0096577100000000, 0.0177468200000000, 0.0146889600000000 ] - [ 0.0052988000000000, 0.0091438100000000, 0.0123159000000000 ] - [ 0.0004540100000000, -0.0002583000000000, 0.0002461700000000 ] - [ -0.0000121900000000, -0.0000345800000000, -0.0011516600000000 ] - [ -0.0000033100000000, 0.0005223300000000, 0.0002461700000000 ] - [ -0.0000007300000000, -0.0001188700000000, -0.0000813600000000 ] - [ 0.0000360500000000, 0.0000067300000000, -0.0011516600000000 ] - [ 0.0105403400000000, -0.0172372300000000, 0.0146889600000000 ] - [ -0.0000292900000000, -0.0000438800000000, -0.0012133400000000 ] - [ -0.0105681700000000, 0.0000169800000000, 0.0123159000000000 ] - [ -0.0000238500000000, 0.0000278500000000, -0.0011516600000000 ] - [ 0.0052693800000000, -0.0091608000000000, 0.0123159000000000 ] - [ -0.0201980500000000, -0.0005095900000000, 0.0146889600000000 ] - [ -0.0003127900000000, 0.0000273300000000, -0.0005184100000000 ] - [ -0.0004231700000000, 0.0000071400000000, -0.0008879800000000 ] - [ 0.0001079000000000, 0.0000445700000000, -0.0002693600000000 ] - [ 0.0002054000000000, -0.0003700400000000, -0.0008879800000000 ] - [ -0.0000925500000000, 0.0000711600000000, -0.0002693600000000 ] - [ -0.0000986700000000, -0.0001534600000000, -0.0005218800000000 ] - [ -0.0000884800000000, -0.0000837500000000, -0.0003870500000000 ] - [ 0.0001327300000000, -0.0002845500000000, -0.0005184100000000 ] - [ -0.0000895400000000, -0.0001906100000000, -0.0004593700000000 ] - [ 0.0001800600000000, 0.0002572200000000, -0.0005184100000000 ] - [ 0.0002177700000000, 0.0003629100000000, -0.0008879800000000 ] - [ 0.0002098400000000, 0.0000177600000000, -0.0004593700000000 ] - [ -0.0000835700000000, 0.0001621800000000, -0.0005218800000000 ] - [ -0.0000153600000000, -0.0001157300000000, -0.0002693600000000 ] - [ 0.0001167700000000, -0.0000347500000000, -0.0003870500000000 ] - [ -0.0001203000000000, 0.0001728500000000, -0.0004593700000000 ] - [ -0.0000282900000000, 0.0001185100000000, -0.0003870500000000 ] - [ 0.0001822400000000, -0.0000087200000000, -0.0005218800000000 ] - [ -0.0019883500000000, 0.0000841800000000, -0.0019880000000000 ] - [ -0.0003735200000000, 0.0002995300000000, 0.0003221700000000 ] - [ -0.0006107300000000, 0.0001453400000000, 0.0009454800000000 ] - [ -0.0000726400000000, -0.0004732400000000, 0.0003221700000000 ] - [ 0.0001794900000000, -0.0006015800000000, 0.0009454800000000 ] - [ -0.0002482400000000, -0.0002803800000000, -0.0003051100000000 ] - [ 0.0000068300000000, 0.0000122700000000, -0.0006874200000000 ] - [ 0.0009212700000000, -0.0017640600000000, -0.0019880000000000 ] - [ 0.0003130500000000, 0.0011212800000000, 0.0010887800000000 ] - [ 0.0010670800000000, 0.0016798800000000, -0.0019880000000000 ] - [ 0.0004461600000000, 0.0001737100000000, 0.0003221700000000 ] - [ -0.0011275800000000, -0.0002895300000000, 0.0010887800000000 ] - [ -0.0001187000000000, 0.0003551800000000, -0.0003051100000000 ] - [ 0.0004312400000000, 0.0004562400000000, 0.0009454800000000 ] - [ -0.0000140400000000, -0.0000002100000000, -0.0006874200000000 ] - [ 0.0008145300000000, -0.0008317400000000, 0.0010887800000000 ] - [ 0.0000072100000000, -0.0000120500000000, -0.0006874200000000 ] - [ 0.0003669400000000, -0.0000747900000000, -0.0003051100000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015378300000000, -0.0002439900000000, 0.0016403200000000 ] - [ 0.0009802200000000, -0.0012098100000000, 0.0016403200000000 ] - [ -0.0001997200000000, 0.0010185800000000, -0.0009570700000000 ] - [ 0.0005576200000000, 0.0014538000000000, 0.0016403200000000 ] - [ 0.0009819800000000, -0.0003363200000000, -0.0009570700000000 ] - [ -0.0007822600000000, -0.0006822600000000, -0.0009570700000000 ] - [ 0.0001745500000000, -0.0003686700000000, -0.0008008300000000 ] - [ 0.0002320000000000, 0.0003355000000000, -0.0008008300000000 ] - [ -0.0002801600000000, -0.0002259100000000, -0.0008827600000000 ] - [ -0.0004065500000000, 0.0000331700000000, -0.0008008300000000 ] - [ -0.0000555600000000, 0.0003555800000000, -0.0008827600000000 ] - [ 0.0003357200000000, -0.0001296700000000, -0.0008827600000000 ] - [ -0.0007445600000000, -0.0004120500000000, -0.0008881200000000 ] - [ 0.0007291300000000, -0.0004387900000000, -0.0008881200000000 ] - [ 0.0005415800000000, 0.0010693100000000, 0.0019048000000000 ] - [ 0.0000154300000000, 0.0008508400000000, -0.0008881200000000 ] - [ 0.0006552500000000, -0.0010036800000000, 0.0019048000000000 ] - [ -0.0011968400000000, -0.0000656300000000, 0.0019048000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0896741000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039939000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026455100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0173877900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013778300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013135600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000276600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003368100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013624700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043026100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000343200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016979200000000 ] - [ 0.0004107000000000, 0.0002642100000000, -0.0001973100000000 ] - [ -0.0001279200000000, -0.0000707300000000, 0.0000380400000000 ] - [ -0.0001071900000000, -0.0000077200000000, 0.0012168800000000 ] - [ 0.0001252200000000, -0.0000754200000000, 0.0000380400000000 ] - [ 0.0000602900000000, -0.0000889700000000, 0.0012168800000000 ] - [ -0.0094777900000000, -0.0173842300000000, -0.0146694600000000 ] - [ -0.0055306700000000, -0.0095225500000000, -0.0125990000000000 ] - [ -0.0004341600000000, 0.0002235700000000, -0.0001973100000000 ] - [ 0.0000386300000000, 0.0000561100000000, 0.0011970500000000 ] - [ 0.0000234600000000, -0.0004877800000000, -0.0001973100000000 ] - [ 0.0000027100000000, 0.0001461500000000, 0.0000380400000000 ] - [ -0.0000679100000000, 0.0000054000000000, 0.0011970500000000 ] - [ -0.0103163000000000, 0.0169001200000000, -0.0146694600000000 ] - [ 0.0000469100000000, 0.0000967000000000, 0.0012168800000000 ] - [ 0.0110121100000000, -0.0000284300000000, -0.0125990000000000 ] - [ 0.0000292700000000, -0.0000615100000000, 0.0011970500000000 ] - [ -0.0054814400000000, 0.0095509800000000, -0.0125990000000000 ] - [ 0.0197940800000000, 0.0004841100000000, -0.0146694600000000 ] - [ 0.0003454700000000, -0.0000172500000000, 0.0005673200000000 ] - [ 0.0003916500000000, -0.0000172000000000, 0.0008450700000000 ] - [ -0.0001581700000000, -0.0000449300000000, 0.0002714500000000 ] - [ -0.0001809300000000, 0.0003477800000000, 0.0008450700000000 ] - [ 0.0001180000000000, -0.0001145100000000, 0.0002714500000000 ] - [ 0.0001216700000000, 0.0001918400000000, 0.0004752100000000 ] - [ 0.0000635700000000, 0.0000404000000000, 0.0003897500000000 ] - [ -0.0001577900000000, 0.0003078200000000, 0.0005673200000000 ] - [ 0.0000662200000000, 0.0001520600000000, 0.0005098600000000 ] - [ -0.0001876800000000, -0.0002905600000000, 0.0005673200000000 ] - [ -0.0002107200000000, -0.0003305700000000, 0.0008450700000000 ] - [ -0.0001648000000000, -0.0000186800000000, 0.0005098600000000 ] - [ 0.0001053000000000, -0.0002012900000000, 0.0004752100000000 ] - [ 0.0000401700000000, 0.0001594500000000, 0.0002714500000000 ] - [ -0.0000667700000000, 0.0000348500000000, 0.0003897500000000 ] - [ 0.0000985800000000, -0.0001333800000000, 0.0005098600000000 ] - [ 0.0000032000000000, -0.0000752500000000, 0.0003897500000000 ] - [ -0.0002269700000000, 0.0000094500000000, 0.0004752100000000 ] - [ 0.0020273300000000, -0.0000728900000000, 0.0020473100000000 ] - [ 0.0004179000000000, -0.0002997600000000, -0.0003720300000000 ] - [ 0.0005586000000000, -0.0001351100000000, -0.0009469400000000 ] - [ 0.0000506500000000, 0.0005118000000000, -0.0003720300000000 ] - [ -0.0001622900000000, 0.0005513100000000, -0.0009469400000000 ] - [ 0.0002255800000000, 0.0002649900000000, 0.0002595000000000 ] - [ -0.0000247600000000, -0.0000656400000000, 0.0006898400000000 ] - [ -0.0009505400000000, 0.0017921700000000, 0.0020473100000000 ] - [ -0.0002896600000000, -0.0011059600000000, -0.0010465200000000 ] - [ -0.0010767900000000, -0.0017192700000000, 0.0020473100000000 ] - [ -0.0004685500000000, -0.0002120300000000, -0.0003720300000000 ] - [ 0.0011026200000000, 0.0003021300000000, -0.0010465200000000 ] - [ 0.0001167000000000, -0.0003278600000000, 0.0002595000000000 ] - [ -0.0003963000000000, -0.0004162100000000, -0.0009469400000000 ] - [ 0.0000692300000000, 0.0000113800000000, 0.0006898400000000 ] - [ -0.0008129600000000, 0.0008038400000000, -0.0010465200000000 ] - [ -0.0000444700000000, 0.0000542600000000, 0.0006898400000000 ] - [ -0.0003422800000000, 0.0000628600000000, 0.0002595000000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010462100000000, -0.0008854600000000, 0.0002876600000000 ] - [ -0.0010430800000000, 0.0002711000000000, 0.0003084500000000 ] - [ -0.0000396700000000, -0.0002032900000000, -0.0001337800000000 ] - [ 0.0006829300000000, 0.0008610800000000, 0.0003202100000000 ] - [ -0.0000141700000000, 0.0002107100000000, -0.0001404600000000 ] - [ -0.0000692500000000, -0.0000007200000000, 0.0006185100000000 ] - [ -0.0002457000000000, -0.0002189000000000, -0.0002835800000000 ] - [ 0.0002877900000000, 0.0000760800000000, -0.0001310700000000 ] - [ -0.0001478800000000, -0.0001598400000000, -0.0001672700000000 ] - [ -0.0001021100000000, 0.0001486700000000, -0.0001336200000000 ] - [ -0.0000752000000000, 0.0002031600000000, -0.0001495900000000 ] - [ 0.0002157200000000, -0.0000519400000000, -0.0001675400000000 ] - [ -0.0001920400000000, 0.0003921400000000, -0.0001588700000000 ] - [ -0.0001789700000000, -0.0004020100000000, -0.0001462400000000 ] - [ -0.0003510000000000, -0.0002057700000000, -0.0006635200000000 ] - [ 0.0003377600000000, 0.0000113500000000, -0.0000903900000000 ] - [ -0.0002124600000000, -0.0000492700000000, 0.0003171400000000 ] - [ 0.0001340400000000, 0.0002601200000000, 0.0003187000000000 ] - [ -0.0008779500000000, -0.0016534400000000, -0.0004169600000000 ] - [ -0.0003201000000000, -0.0001654300000000, 0.0001062700000000 ] - [ -0.0000774000000000, -0.0000858100000000, -0.0001790400000000 ] - [ -0.0001664900000000, -0.0001638000000000, -0.0003635200000000 ] - [ 0.0010448500000000, 0.0000253300000000, -0.0020140100000000 ] - [ 0.0001085200000000, -0.0000032600000000, -0.0004060200000000 ] - [ 0.0007875500000000, -0.0000076300000000, -0.0000604700000000 ] - [ 0.0430695700000000, -0.0014777600000000, 0.0205159700000000 ] - [ -0.0000980100000000, 0.0001103100000000, -0.0003203500000000 ] - [ -0.0006851800000000, 0.0010208900000000, -0.0003994500000000 ] - [ -0.0007859000000000, 0.0009907600000000, 0.0011211700000000 ] - [ -0.0001167700000000, 0.0001412500000000, -0.0002145000000000 ] - [ -0.0557188700000000, 0.0007539700000000, -0.0259661900000000 ] - [ -0.0000846300000000, -0.0002540000000000, -0.0002744000000000 ] - [ 0.0000671500000000, -0.0000061000000000, 0.0000387100000000 ] - [ 0.0001506700000000, -0.0003714500000000, -0.0002414400000000 ] - [ 0.0000152000000000, 0.0000618700000000, 0.0000329300000000 ] - [ 0.0035712300000000, 0.0026473500000000, 0.0007289100000000 ] - [ 0.0001043700000000, 0.0001289300000000, 0.0001926300000000 ] - [ 0.0021852100000000, -0.0030148200000000, -0.0010386000000000 ] - [ 0.0000158500000000, 0.0001337600000000, -0.0000125900000000 ] - [ 0.0025029000000000, 0.0028330900000000, -0.0010589100000000 ] - [ 0.0005029500000000, 0.0001689200000000, -0.0002913900000000 ] - [ 0.0000569100000000, 0.0001807800000000, -0.0001760000000000 ] - [ -0.0001616000000000, 0.0006054300000000, -0.0002813100000000 ] - [ 0.0000609100000000, 0.0001092800000000, -0.0000477900000000 ] - [ 0.0001198300000000, 0.0001570300000000, 0.0001628400000000 ] - [ 0.0003659100000000, -0.0000301800000000, -0.0000392700000000 ] - [ 0.0001536500000000, 0.0001010300000000, 0.0001560700000000 ] - [ 0.0007400800000000, -0.0000547800000000, -0.0002933700000000 ] - [ 0.0001533900000000, 0.0000220500000000, 0.0001122800000000 ] - [ 0.0000118100000000, 0.0000095100000000, 0.0000597600000000 ] - [ -0.0001545800000000, -0.0000016200000000, 0.0001667300000000 ] - [ 0.0000309200000000, 0.0000074100000000, 0.0000598600000000 ] - [ -0.0000579100000000, -0.0000319000000000, 0.0001280200000000 ] - [ 0.0000877200000000, 0.0003927600000000, 0.0004450400000000 ] - [ -0.0007649800000000, -0.0012153200000000, 0.0018379700000000 ] - [ 0.0000317800000000, -0.0000723300000000, -0.0000745400000000 ] - [ -0.0000143800000000, 0.0000299300000000, 0.0001610600000000 ] - [ -0.0000352500000000, -0.0001412000000000, 0.0000902800000000 ] - [ -0.0000019000000000, 0.0000103700000000, 0.0000539800000000 ] - [ -0.0000532500000000, -0.0000035500000000, 0.0001850700000000 ] - [ 0.0000992900000000, -0.0003895500000000, 0.0004495800000000 ] - [ -0.0000555400000000, 0.0000284300000000, 0.0001350800000000 ] - [ 0.0029693000000000, 0.0000893600000000, 0.0042747700000000 ] - [ -0.0000128200000000, -0.0000264100000000, 0.0001624100000000 ] - [ -0.0007038600000000, 0.0012798300000000, 0.0020959600000000 ] - [ -0.0006701800000000, -0.0000149700000000, 0.0003103100000000 ] - [ 0.0001490500000000, 0.0000113700000000, 0.0001305100000000 ] - [ -0.0001476300000000, 0.0000048900000000, -0.0003633400000000 ] - [ 0.0006355700000000, -0.0001787900000000, -0.0001673800000000 ] - [ -0.0004959800000000, 0.0002116000000000, -0.0000461100000000 ] - [ 0.0023372900000000, -0.0021519400000000, -0.0000703600000000 ] - [ 0.0000086800000000, -0.0000070100000000, 0.0000565400000000 ] - [ 0.0000262500000000, -0.0000191300000000, 0.0001206400000000 ] - [ -0.0000517600000000, 0.0001290600000000, 0.0001313000000000 ] - [ 0.0002937700000000, -0.0000225400000000, 0.0001031000000000 ] - [ 0.0000449600000000, 0.0000693000000000, 0.0001945300000000 ] - [ -0.0005385500000000, -0.0001874900000000, 0.0000000000000000 ] - [ 0.0000558100000000, -0.0002452800000000, 0.0001108000000000 ] - [ 0.0000974300000000, -0.0001366500000000, 0.0001863900000000 ] - [ 0.0000008900000000, -0.0003938800000000, -0.0001624900000000 ] - [ 0.0000256200000000, -0.0000104200000000, 0.0001212100000000 ] - [ 0.0001184800000000, -0.0001735200000000, 0.0000743200000000 ] - [ 0.0000020400000000, -0.0000029100000000, 0.0001201100000000 ] - [ 0.0000152400000000, -0.0000081600000000, 0.0000419100000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008142900000000, 0.0004489500000000, -0.0002850600000000 ] - [ 0.0012983500000000, 0.0001517600000000, -0.0003048900000000 ] - [ 0.0004769000000000, 0.0009558900000000, 0.0001321900000000 ] - [ -0.0011738200000000, -0.0008359900000000, -0.0003180900000000 ] - [ 0.0004520800000000, -0.0009727600000000, 0.0001385600000000 ] - [ -0.0008367600000000, -0.0000027700000000, -0.0005864500000000 ] - [ 0.0005011300000000, -0.0001940400000000, 0.0002795500000000 ] - [ -0.0000512300000000, 0.0003577000000000, 0.0001302600000000 ] - [ -0.0000898100000000, -0.0002742200000000, 0.0001670700000000 ] - [ -0.0003831900000000, -0.0001584800000000, 0.0001324200000000 ] - [ -0.0001828300000000, 0.0002102000000000, 0.0001492400000000 ] - [ 0.0002692000000000, 0.0000617100000000, 0.0001676800000000 ] - [ -0.0002472800000000, 0.0003739500000000, 0.0001576800000000 ] - [ -0.0002587500000000, -0.0003550400000000, 0.0001447700000000 ] - [ 0.0000776300000000, -0.0002167500000000, 0.0006460100000000 ] - [ 0.0005442100000000, -0.0000083400000000, 0.0000900200000000 ] - [ -0.0000203800000000, 0.0004742200000000, -0.0003161500000000 ] - [ 0.0003537700000000, -0.0002760000000000, -0.0003170500000000 ] - [ 0.0008795000000000, 0.0016612000000000, 0.0004455600000000 ] - [ 0.0003197900000000, 0.0001667500000000, -0.0001281100000000 ] - [ 0.0000783700000000, 0.0000856500000000, 0.0001973200000000 ] - [ 0.0001681100000000, 0.0001651700000000, 0.0003440200000000 ] - [ -0.0010268100000000, -0.0000259000000000, 0.0020050300000000 ] - [ -0.0001097000000000, 0.0000029900000000, 0.0004060400000000 ] - [ -0.0007733000000000, 0.0000065800000000, 0.0000438300000000 ] - [ -0.0414500600000000, 0.0014167000000000, -0.0194904500000000 ] - [ 0.0000952000000000, -0.0001095100000000, 0.0003400100000000 ] - [ 0.0006831200000000, -0.0010277400000000, 0.0003889100000000 ] - [ 0.0007821300000000, -0.0009980700000000, -0.0011070800000000 ] - [ 0.0001150700000000, -0.0001405800000000, 0.0001922800000000 ] - [ 0.0542127700000000, -0.0006741600000000, 0.0249717900000000 ] - [ 0.0000619600000000, 0.0002417000000000, 0.0002299500000000 ] - [ -0.0001267200000000, -0.0000124700000000, -0.0000373600000000 ] - [ -0.0001296900000000, 0.0003546700000000, 0.0001954200000000 ] - [ 0.0000167800000000, -0.0001115600000000, -0.0000319400000000 ] - [ -0.0036656900000000, -0.0027196400000000, -0.0007829700000000 ] - [ -0.0001399600000000, -0.0001692400000000, -0.0001969200000000 ] - [ -0.0021466000000000, 0.0029562500000000, 0.0010798800000000 ] - [ 0.0000068900000000, -0.0001194600000000, 0.0000580000000000 ] - [ -0.0024639800000000, -0.0027721500000000, 0.0011006000000000 ] - [ -0.0005001300000000, -0.0001401000000000, 0.0002459200000000 ] - [ -0.0000828100000000, -0.0001696300000000, 0.0002209100000000 ] - [ 0.0001556300000000, -0.0005750700000000, 0.0002347300000000 ] - [ -0.0000467300000000, -0.0000614700000000, 0.0000483000000000 ] - [ -0.0000601300000000, -0.0001612000000000, -0.0001669000000000 ] - [ -0.0003632600000000, 0.0000013400000000, 0.0000858600000000 ] - [ -0.0001684200000000, -0.0000403300000000, -0.0001605700000000 ] - [ -0.0007110100000000, 0.0000424700000000, 0.0002473600000000 ] - [ -0.0001208500000000, -0.0000114700000000, -0.0000653600000000 ] - [ -0.0000436300000000, -0.0000198100000000, -0.0001055200000000 ] - [ 0.0001022400000000, -0.0000055300000000, -0.0001617800000000 ] - [ -0.0000084500000000, -0.0000315900000000, -0.0001053500000000 ] - [ 0.0000763300000000, -0.0000175300000000, -0.0001233200000000 ] - [ -0.0000684500000000, -0.0003545200000000, -0.0004942300000000 ] - [ 0.0007262100000000, 0.0011769500000000, -0.0018492600000000 ] - [ -0.0000550100000000, 0.0000975400000000, 0.0001212100000000 ] - [ -0.0000077800000000, -0.0000664400000000, -0.0001108200000000 ] - [ 0.0000282500000000, 0.0001093300000000, -0.0000443500000000 ] - [ 0.0000077600000000, 0.0000207400000000, -0.0000992700000000 ] - [ 0.0000943000000000, 0.0000009700000000, -0.0001356300000000 ] - [ -0.0000812400000000, 0.0003504800000000, -0.0004988000000000 ] - [ 0.0000747300000000, 0.0000085500000000, -0.0001311100000000 ] - [ -0.0028862000000000, -0.0000811500000000, -0.0042364000000000 ] - [ -0.0000082700000000, 0.0000638600000000, -0.0001119100000000 ] - [ 0.0006647700000000, -0.0012285400000000, -0.0021084800000000 ] - [ 0.0006245800000000, 0.0000177500000000, -0.0003583600000000 ] - [ -0.0001248400000000, 0.0000005600000000, -0.0000860500000000 ] - [ 0.0001841400000000, -0.0000038700000000, 0.0003129700000000 ] - [ -0.0006973800000000, 0.0001858800000000, 0.0001690600000000 ] - [ 0.0004649900000000, -0.0001776400000000, 0.0000098700000000 ] - [ -0.0023674900000000, 0.0021274100000000, 0.0000711000000000 ] - [ -0.0000328400000000, -0.0000088200000000, -0.0001025700000000 ] - [ -0.0000409400000000, -0.0000287500000000, -0.0001198000000000 ] - [ 0.0000293600000000, -0.0001106500000000, -0.0000855500000000 ] - [ -0.0002698200000000, 0.0000449900000000, -0.0000577600000000 ] - [ -0.0000470400000000, -0.0000972200000000, -0.0001502000000000 ] - [ 0.0005113500000000, 0.0001499000000000, -0.0000353800000000 ] - [ -0.0000843400000000, 0.0002547300000000, -0.0000663900000000 ] - [ -0.0000992800000000, 0.0001643500000000, -0.0002323900000000 ] - [ 0.0000331100000000, 0.0004330100000000, 0.0001630700000000 ] - [ 0.0000332900000000, 0.0000286300000000, -0.0001215000000000 ] - [ -0.0001138000000000, 0.0001452600000000, -0.0000287500000000 ] - [ -0.0000345900000000, 0.0000521000000000, -0.0001203700000000 ] - [ 0.0000115900000000, -0.0000026700000000, -0.0000878100000000 ]- atom: 31 displacement: [ -0.0050000000032746, 0.0086602540359538, 0.0000000000000000 ] forces: - [ -0.0005662700000000, 0.0001138200000000, -0.0002593900000000 ] - [ 0.0007248000000000, 0.0004116300000000, -0.0001622400000000 ] - [ 0.0002090000000000, 0.0005341100000000, -0.0000019500000000 ] - [ -0.0004807500000000, 0.0003763700000000, -0.0000827400000000 ] - [ 0.0004927600000000, -0.0008646600000000, 0.0001364900000000 ] - [ -0.0006428200000000, 0.0004463600000000, -0.0003245200000000 ] - [ 0.0003278600000000, -0.0001670600000000, 0.0001496400000000 ] - [ 0.0000641800000000, 0.0002380900000000, -0.0000514800000000 ] - [ -0.0000987900000000, -0.0002611200000000, 0.0000945600000000 ] - [ -0.0003501600000000, -0.0001449800000000, 0.0001794900000000 ] - [ -0.0001580700000000, 0.0002213800000000, 0.0000793400000000 ] - [ 0.0002505700000000, 0.0000192500000000, 0.0000797600000000 ] - [ -0.0002231800000000, 0.0003417800000000, 0.0001562300000000 ] - [ -0.0002544000000000, -0.0003991100000000, 0.0000090700000000 ] - [ -0.0000010600000000, 0.0000633200000000, 0.0003613500000000 ] - [ 0.0004943800000000, 0.0000178800000000, 0.0000488900000000 ] - [ -0.0001604800000000, 0.0002458100000000, -0.0000900100000000 ] - [ 0.0003955100000000, -0.0002647000000000, -0.0002359400000000 ] - [ 0.0000874500000000, 0.0002323000000000, -0.0000034400000000 ] - [ -0.0001097600000000, -0.0001209500000000, -0.0000117300000000 ] - [ 0.0000251400000000, 0.0000141300000000, 0.0001190900000000 ] - [ -0.0000296000000000, -0.0000193200000000, 0.0001089600000000 ] - [ -0.0005722700000000, 0.0015315700000000, 0.0010717900000000 ] - [ -0.0000531000000000, 0.0000882200000000, 0.0002174800000000 ] - [ -0.0003894400000000, 0.0009323700000000, 0.0000213600000000 ] - [ -0.0218998100000000, 0.0043914800000000, -0.0103113100000000 ] - [ 0.0000664800000000, -0.0000855600000000, 0.0001938800000000 ] - [ 0.0007183800000000, -0.0009549500000000, 0.0004518200000000 ] - [ 0.0008515700000000, -0.0009823700000000, -0.0008089700000000 ] - [ 0.0000728000000000, -0.0001008700000000, 0.0000849800000000 ] - [ 0.0279195600000000, -0.0079616500000000, 0.0129888000000000 ] - [ -0.0001899400000000, 0.0001995000000000, 0.0001683100000000 ] - [ -0.0000708500000000, 0.0000104100000000, -0.0000330100000000 ] - [ -0.0001933600000000, 0.0004542400000000, 0.0001111300000000 ] - [ 0.0000351000000000, -0.0000337400000000, -0.0000246900000000 ] - [ -0.0000989500000000, -0.0005493400000000, -0.0001132000000000 ] - [ 0.0000282500000000, 0.0000729800000000, -0.0000892300000000 ] - [ -0.0024319300000000, 0.0014271200000000, 0.0002055100000000 ] - [ 0.0000983000000000, 0.0001542700000000, 0.0001691200000000 ] - [ -0.0000193100000000, -0.0017045800000000, 0.0009685800000000 ] - [ -0.0002982300000000, -0.0000974500000000, 0.0001711000000000 ] - [ 0.0001694300000000, -0.0000191300000000, -0.0000291300000000 ] - [ 0.0002396000000000, -0.0000278600000000, 0.0000657700000000 ] - [ -0.0000022900000000, -0.0000128900000000, 0.0000111500000000 ] - [ 0.0000922800000000, -0.0000414000000000, 0.0000107900000000 ] - [ -0.0001907800000000, 0.0000117100000000, 0.0000247900000000 ] - [ -0.0000576100000000, 0.0000143600000000, -0.0000132200000000 ] - [ -0.0003052300000000, 0.0003607400000000, 0.0000940900000000 ] - [ -0.0000486200000000, 0.0000150200000000, -0.0000194700000000 ] - [ -0.0000164900000000, -0.0000074100000000, -0.0000653200000000 ] - [ 0.0000387200000000, -0.0000697500000000, -0.0000811300000000 ] - [ 0.0000033100000000, -0.0000208700000000, -0.0000675300000000 ] - [ 0.0000293000000000, -0.0000833200000000, -0.0000288200000000 ] - [ 0.0000402500000000, -0.0003258300000000, -0.0001511500000000 ] - [ -0.0006669900000000, 0.0004602300000000, -0.0028693800000000 ] - [ -0.0000443100000000, 0.0000455400000000, 0.0000839000000000 ] - [ -0.0000130200000000, -0.0000685100000000, -0.0000580100000000 ] - [ -0.0000038800000000, 0.0000821300000000, -0.0000144300000000 ] - [ 0.0000150900000000, 0.0000388600000000, -0.0000664900000000 ] - [ 0.0000621300000000, -0.0000251800000000, -0.0000617800000000 ] - [ -0.0000815300000000, 0.0000319200000000, -0.0003732600000000 ] - [ 0.0000633900000000, -0.0000510000000000, -0.0001147300000000 ] - [ -0.0015881300000000, 0.0000374000000000, -0.0023342300000000 ] - [ -0.0000074200000000, 0.0000199800000000, -0.0000375900000000 ] - [ 0.0014786000000000, -0.0008548300000000, 0.0010160700000000 ] - [ 0.0003154100000000, -0.0001415200000000, -0.0002092800000000 ] - [ -0.0000425800000000, 0.0000217100000000, -0.0000210200000000 ] - [ 0.0001078100000000, -0.0000940700000000, 0.0001592300000000 ] - [ -0.0005175200000000, 0.0003330300000000, 0.0000848900000000 ] - [ 0.0006247300000000, -0.0002225000000000, -0.0007924900000000 ] - [ -0.0023825300000000, 0.0018036400000000, -0.0000063800000000 ] - [ -0.0000350400000000, 0.0000179000000000, -0.0000633700000000 ] - [ -0.0000280200000000, -0.0000247300000000, -0.0000629200000000 ] - [ 0.0000220100000000, -0.0000086800000000, -0.0000218800000000 ] - [ -0.0001794000000000, -0.0000036000000000, -0.0000773700000000 ] - [ -0.0000130800000000, -0.0000649400000000, -0.0000558100000000 ] - [ -0.0001225600000000, -0.0000405100000000, 0.0007564700000000 ] - [ -0.0002017700000000, 0.0001920600000000, -0.0000954900000000 ] - [ -0.0000639000000000, 0.0000902100000000, -0.0001469000000000 ] - [ -0.0000738900000000, 0.0004223700000000, 0.0000820300000000 ] - [ 0.0000225700000000, 0.0000245500000000, -0.0000637500000000 ] - [ -0.0001889900000000, 0.0002971600000000, -0.0000061700000000 ] - [ -0.0000330600000000, 0.0000531400000000, -0.0000644700000000 ] - [ 0.0000144400000000, 0.0000088400000000, -0.0000590900000000 ]- atom: 31 displacement: [ 0.0050000000032746, -0.0086602540359538, 0.0000000000000000 ] forces: - [ 0.0008030700000000, -0.0006042500000000, 0.0002602200000000 ] - [ -0.0004659600000000, 0.0000116500000000, 0.0001629000000000 ] - [ 0.0002285500000000, 0.0002221800000000, 0.0000015000000000 ] - [ -0.0000040700000000, -0.0002883300000000, 0.0000811800000000 ] - [ -0.0000551300000000, 0.0000991000000000, -0.0001386300000000 ] - [ -0.0002443100000000, -0.0004471600000000, 0.0003283300000000 ] - [ -0.0000698200000000, -0.0002462500000000, -0.0001501300000000 ] - [ 0.0001721800000000, 0.0001967000000000, 0.0000509100000000 ] - [ -0.0001391700000000, -0.0001732900000000, -0.0000938200000000 ] - [ -0.0001353200000000, 0.0001347300000000, -0.0001802700000000 ] - [ -0.0000998000000000, 0.0001925800000000, -0.0000785600000000 ] - [ 0.0002352000000000, -0.0000095800000000, -0.0000782100000000 ] - [ -0.0002149600000000, 0.0004224900000000, -0.0001552000000000 ] - [ -0.0001820900000000, -0.0003567800000000, -0.0000090400000000 ] - [ -0.0002583400000000, -0.0004850800000000, -0.0003614400000000 ] - [ 0.0003865600000000, -0.0000145900000000, -0.0000484000000000 ] - [ -0.0000733600000000, 0.0001800100000000, 0.0000887400000000 ] - [ 0.0000923300000000, 0.0002478800000000, 0.0002368300000000 ] - [ -0.0000903900000000, -0.0002363200000000, 0.0000239900000000 ] - [ 0.0001101300000000, 0.0001178400000000, -0.0000082900000000 ] - [ -0.0000236400000000, -0.0000148500000000, -0.0000996600000000 ] - [ 0.0000312700000000, 0.0000183900000000, -0.0001267900000000 ] - [ 0.0005743000000000, -0.0015346900000000, -0.0010724100000000 ] - [ 0.0000518300000000, -0.0000880400000000, -0.0002113000000000 ] - [ 0.0003935000000000, -0.0009280100000000, -0.0000306300000000 ] - [ 0.0222457100000000, -0.0042486000000000, 0.0105451000000000 ] - [ -0.0000693500000000, 0.0000866100000000, -0.0001735400000000 ] - [ -0.0007158800000000, 0.0009499600000000, -0.0004631700000000 ] - [ -0.0008487900000000, 0.0009774400000000, 0.0008191600000000 ] - [ -0.0000737700000000, 0.0001026800000000, -0.0001040300000000 ] - [ -0.0282719200000000, 0.0078105600000000, -0.0131715400000000 ] - [ 0.0001653000000000, -0.0002124800000000, -0.0002105700000000 ] - [ 0.0000101300000000, -0.0000286500000000, 0.0000339000000000 ] - [ 0.0002141900000000, -0.0004705500000000, -0.0001552400000000 ] - [ -0.0000022400000000, -0.0000167300000000, 0.0000252400000000 ] - [ 0.0000827100000000, 0.0005321400000000, 0.0000694800000000 ] - [ -0.0000617500000000, -0.0001104000000000, 0.0000864400000000 ] - [ 0.0024869800000000, -0.0014676700000000, -0.0001498000000000 ] - [ -0.0000741900000000, -0.0001386900000000, -0.0001222000000000 ] - [ 0.0000280000000000, 0.0017369400000000, -0.0009225800000000 ] - [ 0.0002979200000000, 0.0001227200000000, -0.0002138800000000 ] - [ -0.0001947600000000, 0.0000312400000000, 0.0000738700000000 ] - [ -0.0002443700000000, 0.0000591300000000, -0.0001118200000000 ] - [ 0.0000173100000000, 0.0000622200000000, -0.0000113200000000 ] - [ -0.0000323500000000, 0.0000379000000000, -0.0000137900000000 ] - [ 0.0001914000000000, -0.0000376300000000, 0.0000200300000000 ] - [ 0.0000427900000000, 0.0000480500000000, 0.0000104700000000 ] - [ 0.0003369400000000, -0.0003668100000000, -0.0001396900000000 ] - [ 0.0000799600000000, -0.0000045600000000, 0.0000651700000000 ] - [ -0.0000149200000000, -0.0000031700000000, 0.0000196600000000 ] - [ -0.0000922200000000, 0.0000622500000000, 0.0000837100000000 ] - [ 0.0000192000000000, -0.0000023200000000, 0.0000223300000000 ] - [ -0.0000089800000000, 0.0000323100000000, 0.0000310000000000 ] - [ -0.0000187700000000, 0.0003635300000000, 0.0001010700000000 ] - [ 0.0006502000000000, -0.0004975100000000, 0.0028818000000000 ] - [ 0.0000217400000000, -0.0000224500000000, -0.0000389200000000 ] - [ -0.0000094900000000, 0.0000300600000000, 0.0001061900000000 ] - [ -0.0000023700000000, -0.0001134300000000, 0.0000596700000000 ] - [ -0.0000094400000000, -0.0000080600000000, 0.0000213800000000 ] - [ -0.0000174800000000, 0.0000228200000000, 0.0001090400000000 ] - [ 0.0001024700000000, -0.0000698300000000, 0.0003236300000000 ] - [ -0.0000421200000000, 0.0000887800000000, 0.0001154600000000 ] - [ 0.0016379600000000, -0.0000356700000000, 0.0023260200000000 ] - [ -0.0000145400000000, 0.0000188800000000, 0.0000860700000000 ] - [ -0.0015028300000000, 0.0008977400000000, -0.0010290200000000 ] - [ -0.0003594800000000, 0.0001443100000000, 0.0001605000000000 ] - [ 0.0000662200000000, -0.0000092600000000, 0.0000647400000000 ] - [ -0.0000664400000000, 0.0000944800000000, -0.0002067500000000 ] - [ 0.0004531700000000, -0.0003277600000000, -0.0000819000000000 ] - [ -0.0006471200000000, 0.0002542800000000, 0.0007442700000000 ] - [ 0.0023437500000000, -0.0018346600000000, 0.0000074000000000 ] - [ 0.0000112400000000, -0.0000331300000000, 0.0000175200000000 ] - [ 0.0000129800000000, -0.0000242000000000, 0.0000629300000000 ] - [ -0.0000438300000000, 0.0000266700000000, 0.0000668700000000 ] - [ 0.0002028300000000, 0.0000238500000000, 0.0001218500000000 ] - [ 0.0000119100000000, 0.0000383200000000, 0.0000996900000000 ] - [ 0.0001002200000000, -0.0000029500000000, -0.0008050600000000 ] - [ 0.0001708000000000, -0.0001826100000000, 0.0001390600000000 ] - [ 0.0000627300000000, -0.0000635000000000, 0.0001016200000000 ] - [ 0.0001068100000000, -0.0003826800000000, -0.0000800900000000 ] - [ 0.0000373400000000, -0.0000065000000000, 0.0000627400000000 ] - [ 0.0001934400000000, -0.0003262100000000, 0.0000511600000000 ] - [ 0.0000002000000000, -0.0000034100000000, 0.0000634100000000 ] - [ 0.0000123200000000, -0.0000200900000000, 0.0000134000000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003531800000000, -0.0006874700000000, 0.0007171100000000 ] - [ -0.0001970800000000, 0.0002319700000000, 0.0003421000000000 ] - [ -0.0000373000000000, 0.0000872000000000, 0.0001660100000000 ] - [ -0.0000089600000000, 0.0005546300000000, 0.0007252100000000 ] - [ -0.0000011400000000, -0.0000903500000000, 0.0001588200000000 ] - [ -0.0007442800000000, -0.0000586600000000, 0.0018224300000000 ] - [ -0.0000451700000000, -0.0002185400000000, -0.0002012500000000 ] - [ 0.0002592600000000, 0.0000160000000000, -0.0002748900000000 ] - [ -0.0001235400000000, -0.0001950900000000, -0.0002624400000000 ] - [ -0.0001378600000000, 0.0002017900000000, -0.0002625200000000 ] - [ -0.0001110900000000, 0.0002045700000000, -0.0002956000000000 ] - [ 0.0002295500000000, -0.0000159200000000, -0.0002672200000000 ] - [ -0.0002714200000000, 0.0004950600000000, -0.0002874400000000 ] - [ -0.0002534600000000, -0.0005024400000000, -0.0002769200000000 ] - [ -0.0002315100000000, -0.0002024500000000, 0.0002396200000000 ] - [ 0.0004463400000000, 0.0000112100000000, -0.0001700200000000 ] - [ -0.0000010600000000, 0.0002283600000000, 0.0001387500000000 ] - [ 0.0003242200000000, -0.0000158600000000, 0.0001437000000000 ] - [ -0.0003430600000000, -0.0005529200000000, 0.0002295000000000 ] - [ 0.0000445500000000, 0.0000043700000000, -0.0000680100000000 ] - [ 0.0000130800000000, 0.0000196900000000, -0.0004745800000000 ] - [ -0.0001489600000000, -0.0000902100000000, -0.0002927900000000 ] - [ -0.0005316900000000, 0.0001231900000000, -0.0020201500000000 ] - [ 0.0000700500000000, -0.0000037300000000, -0.0008620900000000 ] - [ 0.0010673300000000, -0.0000434400000000, -0.0011758300000000 ] - [ 0.0222149600000000, -0.0007843000000000, 0.0147004100000000 ] - [ -0.0000771100000000, 0.0000779600000000, -0.0005320100000000 ] - [ -0.0003242100000000, 0.0003140200000000, 0.0003356200000000 ] - [ -0.0000890100000000, 0.0002974600000000, 0.0010760600000000 ] - [ 0.0000228200000000, -0.0000403600000000, -0.0005066700000000 ] - [ -0.0256771700000000, 0.0004093600000000, -0.0234577600000000 ] - [ -0.0002644900000000, 0.0000662500000000, -0.0003143500000000 ] - [ 0.0000035400000000, -0.0000173500000000, 0.0001181500000000 ] - [ 0.0000879600000000, -0.0002757700000000, -0.0002665700000000 ] - [ 0.0000005600000000, 0.0000144500000000, 0.0001202300000000 ] - [ 0.0006537100000000, 0.0004789300000000, -0.0002549000000000 ] - [ 0.0000059400000000, -0.0000348700000000, 0.0000008100000000 ] - [ 0.0001402700000000, -0.0011841900000000, -0.0014276100000000 ] - [ -0.0000069300000000, 0.0001116600000000, -0.0000427700000000 ] - [ 0.0001823300000000, 0.0011374100000000, -0.0014276100000000 ] - [ 0.0001336700000000, 0.0001894700000000, -0.0002659900000000 ] - [ -0.0001018700000000, -0.0000780500000000, -0.0000559200000000 ] - [ -0.0000914300000000, 0.0002619000000000, -0.0002478800000000 ] - [ -0.0000447300000000, -0.0000479000000000, 0.0001516200000000 ] - [ 0.0001670100000000, 0.0000956300000000, 0.0000131100000000 ] - [ 0.0000285400000000, -0.0000563800000000, -0.0000609200000000 ] - [ 0.0000575200000000, 0.0000923900000000, -0.0000118900000000 ] - [ 0.0002850600000000, -0.0000261900000000, -0.0002284700000000 ] - [ 0.0001246900000000, 0.0000185900000000, 0.0001356400000000 ] - [ 0.0000661500000000, -0.0000068800000000, 0.0001507800000000 ] - [ -0.0000846600000000, -0.0000017600000000, 0.0004173400000000 ] - [ -0.0000204700000000, 0.0000573500000000, 0.0001400700000000 ] - [ -0.0001098000000000, 0.0000001500000000, 0.0004047600000000 ] - [ 0.0003546900000000, 0.0003619800000000, 0.0005593400000000 ] - [ 0.0012931600000000, -0.0014416500000000, 0.0027888500000000 ] - [ -0.0001062900000000, 0.0001565100000000, 0.0001966800000000 ] - [ 0.0000432600000000, 0.0001067800000000, 0.0002902100000000 ] - [ -0.0000472400000000, -0.0001158000000000, 0.0001392900000000 ] - [ -0.0000417400000000, -0.0000529200000000, 0.0001401100000000 ] - [ -0.0001381600000000, -0.0000068400000000, 0.0003061500000000 ] - [ 0.0003596900000000, -0.0003644300000000, 0.0005063200000000 ] - [ -0.0001081600000000, 0.0000039500000000, 0.0004197200000000 ] - [ 0.0009639400000000, 0.0000441100000000, 0.0014169700000000 ] - [ 0.0000508300000000, -0.0001037500000000, 0.0002955700000000 ] - [ 0.0016349200000000, 0.0016001400000000, 0.0034274800000000 ] - [ -0.0003552100000000, -0.0000192900000000, 0.0004063100000000 ] - [ 0.0001014400000000, 0.0000087800000000, 0.0001352700000000 ] - [ -0.0003159200000000, 0.0000160800000000, -0.0001469700000000 ] - [ 0.0001201500000000, -0.0000465200000000, -0.0002981400000000 ] - [ -0.0008038600000000, -0.0004157300000000, 0.0013683600000000 ] - [ 0.0004039900000000, -0.0004721700000000, -0.0005121400000000 ] - [ 0.0000266300000000, 0.0000609400000000, 0.0001199200000000 ] - [ 0.0000016500000000, -0.0000203600000000, 0.0002331500000000 ] - [ -0.0000416300000000, 0.0000697200000000, 0.0001398700000000 ] - [ 0.0001229900000000, -0.0000925200000000, -0.0000414800000000 ] - [ 0.0000603700000000, 0.0000626600000000, 0.0001962200000000 ] - [ -0.0007730100000000, 0.0004496400000000, 0.0013684000000000 ] - [ 0.0001819700000000, -0.0001683600000000, -0.0000548500000000 ] - [ 0.0001233700000000, -0.0001551600000000, 0.0002233900000000 ] - [ 0.0000185300000000, -0.0001050600000000, -0.0002994600000000 ] - [ 0.0000291300000000, 0.0000062100000000, 0.0002412800000000 ] - [ 0.0000010000000000, 0.0000539000000000, -0.0000590900000000 ] - [ -0.0000128800000000, 0.0000195300000000, 0.0002341800000000 ] - [ -0.0000504400000000, -0.0000102800000000, 0.0001043000000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001207800000000, 0.0002610400000000, -0.0007216500000000 ] - [ 0.0004571600000000, 0.0001912900000000, -0.0003432900000000 ] - [ 0.0004737500000000, 0.0006687600000000, -0.0001652200000000 ] - [ -0.0004816400000000, -0.0005398000000000, -0.0007306900000000 ] - [ 0.0004385000000000, -0.0006750800000000, -0.0001585800000000 ] - [ -0.0001863500000000, 0.0000540700000000, -0.0017597100000000 ] - [ 0.0003035100000000, -0.0001946500000000, 0.0002023000000000 ] - [ -0.0000216800000000, 0.0004180100000000, 0.0002748700000000 ] - [ -0.0001144000000000, -0.0002393200000000, 0.0002638600000000 ] - [ -0.0003472400000000, -0.0002115500000000, 0.0002622400000000 ] - [ -0.0001461600000000, 0.0002093400000000, 0.0002971000000000 ] - [ 0.0002562400000000, 0.0000252500000000, 0.0002690900000000 ] - [ -0.0001657100000000, 0.0002679800000000, 0.0002888000000000 ] - [ -0.0001821100000000, -0.0002517000000000, 0.0002780800000000 ] - [ -0.0000537200000000, -0.0002212000000000, -0.0002801600000000 ] - [ 0.0004345800000000, -0.0000080600000000, 0.0001697600000000 ] - [ -0.0002339900000000, 0.0001965900000000, -0.0001425000000000 ] - [ 0.0001622800000000, 0.0000003900000000, -0.0001464200000000 ] - [ 0.0003464500000000, 0.0005557300000000, -0.0002151200000000 ] - [ -0.0000426900000000, -0.0000069100000000, 0.0000509800000000 ] - [ -0.0000107900000000, -0.0000204900000000, 0.0004959300000000 ] - [ 0.0001530100000000, 0.0000913100000000, 0.0002728500000000 ] - [ 0.0005282700000000, -0.0001221000000000, 0.0020172700000000 ] - [ -0.0000713700000000, 0.0000037300000000, 0.0008720400000000 ] - [ -0.0010723200000000, 0.0000422800000000, 0.0011722200000000 ] - [ -0.0217871500000000, 0.0007712200000000, -0.0146608000000000 ] - [ 0.0000750300000000, -0.0000775300000000, 0.0005535900000000 ] - [ 0.0003248100000000, -0.0003154500000000, -0.0003599600000000 ] - [ 0.0000870800000000, -0.0002982600000000, -0.0010594400000000 ] - [ -0.0000237800000000, 0.0000418800000000, 0.0004897500000000 ] - [ 0.0252453800000000, -0.0003971500000000, 0.0234703500000000 ] - [ 0.0002410800000000, -0.0000797800000000, 0.0002698000000000 ] - [ -0.0000639200000000, -0.0000009300000000, -0.0001188400000000 ] - [ -0.0000654600000000, 0.0002573700000000, 0.0002205900000000 ] - [ 0.0000321800000000, -0.0000645200000000, -0.0001212500000000 ] - [ -0.0006742700000000, -0.0004985400000000, 0.0002124300000000 ] - [ -0.0000401300000000, -0.0000032500000000, -0.0000012400000000 ] - [ -0.0001274800000000, 0.0011540200000000, 0.0014768500000000 ] - [ 0.0000301800000000, -0.0000968800000000, 0.0000875600000000 ] - [ -0.0001737300000000, -0.0011030800000000, 0.0014769200000000 ] - [ -0.0001327800000000, -0.0001627200000000, 0.0002212500000000 ] - [ 0.0000763800000000, 0.0000900800000000, 0.0001000800000000 ] - [ 0.0000861100000000, -0.0002325400000000, 0.0002029300000000 ] - [ 0.0000596700000000, 0.0000969000000000, -0.0001532500000000 ] - [ -0.0001089100000000, -0.0001001200000000, -0.0000148000000000 ] - [ -0.0000286400000000, 0.0000307700000000, 0.0001049100000000 ] - [ -0.0000726400000000, -0.0000310900000000, 0.0000105900000000 ] - [ -0.0002570400000000, 0.0000166400000000, 0.0001849400000000 ] - [ -0.0000929400000000, -0.0000081000000000, -0.0000908900000000 ] - [ -0.0000983800000000, -0.0000037400000000, -0.0001978200000000 ] - [ 0.0000318900000000, -0.0000054100000000, -0.0004173900000000 ] - [ 0.0000435600000000, -0.0000812400000000, -0.0001865800000000 ] - [ 0.0001315300000000, -0.0000509200000000, -0.0004053900000000 ] - [ -0.0003314900000000, -0.0003252900000000, -0.0006085700000000 ] - [ -0.0012921000000000, 0.0013835000000000, -0.0027619100000000 ] - [ 0.0000837500000000, -0.0001330100000000, -0.0001524600000000 ] - [ -0.0000656900000000, -0.0001457100000000, -0.0002433000000000 ] - [ 0.0000413400000000, 0.0000844600000000, -0.0000952500000000 ] - [ 0.0000480000000000, 0.0000846200000000, -0.0001864900000000 ] - [ 0.0001836700000000, 0.0000045400000000, -0.0002600800000000 ] - [ -0.0003375300000000, 0.0003269500000000, -0.0005565000000000 ] - [ 0.0001307100000000, 0.0000342000000000, -0.0004214000000000 ] - [ -0.0009292400000000, -0.0000370800000000, -0.0014379000000000 ] - [ -0.0000728100000000, 0.0001431200000000, -0.0002482800000000 ] - [ -0.0016264300000000, -0.0015232700000000, -0.0033893600000000 ] - [ 0.0003119300000000, 0.0000218400000000, -0.0004559900000000 ] - [ -0.0000771900000000, 0.0000034600000000, -0.0000913500000000 ] - [ 0.0003612800000000, -0.0000156700000000, 0.0001009400000000 ] - [ -0.0001801900000000, 0.0000501200000000, 0.0003020000000000 ] - [ 0.0007918400000000, 0.0004658200000000, -0.0014409500000000 ] - [ -0.0003858700000000, 0.0004089200000000, 0.0005184300000000 ] - [ -0.0000503500000000, -0.0000767600000000, -0.0001662500000000 ] - [ -0.0000163300000000, -0.0000282000000000, -0.0002344600000000 ] - [ 0.0000195300000000, -0.0000511900000000, -0.0000946700000000 ] - [ -0.0000986900000000, 0.0001158200000000, 0.0000888900000000 ] - [ -0.0000628100000000, -0.0000913300000000, -0.0001526800000000 ] - [ 0.0007636700000000, -0.0005035400000000, -0.0014409400000000 ] - [ -0.0002143700000000, 0.0001789800000000, 0.0001014000000000 ] - [ -0.0001254400000000, 0.0001836000000000, -0.0002703500000000 ] - [ 0.0000156000000000, 0.0001440300000000, 0.0003023900000000 ] - [ 0.0000306400000000, 0.0000120000000000, -0.0002436200000000 ] - [ 0.0000056800000000, -0.0000864800000000, 0.0001068100000000 ] - [ -0.0000195800000000, 0.0000299000000000, -0.0002365500000000 ] - [ 0.0000779900000000, -0.0000009300000000, -0.0001504800000000 ]- atom: 33 displacement: [ -0.0050000000032746, 0.0086602540359538, 0.0000000000000000 ] forces: - [ 0.0002058800000000, -0.0001859900000000, -0.0000817100000000 ] - [ 0.0001494900000000, 0.0001616100000000, 0.0001090200000000 ] - [ 0.0004024700000000, 0.0000430700000000, -0.0002272000000000 ] - [ -0.0003098000000000, -0.0000641000000000, -0.0000994000000000 ] - [ 0.0003509000000000, -0.0001938900000000, 0.0003829400000000 ] - [ -0.0005415400000000, 0.0000508300000000, 0.0000081000000000 ] - [ 0.0000967000000000, -0.0004743300000000, 0.0000161600000000 ] - [ -0.0004313300000000, 0.0007818200000000, 0.0000007500000000 ] - [ 0.0000384700000000, -0.0000361900000000, -0.0004028900000000 ] - [ 0.0002714600000000, 0.0002697800000000, 0.0000065900000000 ] - [ -0.0002404200000000, 0.0002460600000000, -0.0000055600000000 ] - [ 0.0004169700000000, -0.0003288800000000, 0.0002276700000000 ] - [ -0.0002920900000000, 0.0003176500000000, 0.0001057700000000 ] - [ -0.0001330300000000, -0.0003571700000000, 0.0000751900000000 ] - [ -0.0001304900000000, -0.0002091200000000, 0.0000004500000000 ] - [ 0.0004591700000000, -0.0000399700000000, -0.0001024000000000 ] - [ -0.0001012900000000, 0.0001803600000000, 0.0000000400000000 ] - [ 0.0002337200000000, 0.0000022900000000, 0.0000009100000000 ] - [ -0.0000906000000000, 0.0001711900000000, -0.0000286300000000 ] - [ -0.0083122300000000, 0.0031050300000000, 0.0053465700000000 ] - [ -0.0084379500000000, 0.0029492900000000, -0.0053089400000000 ] - [ -0.0000855300000000, 0.0001678000000000, 0.0000327200000000 ] - [ 0.0005256900000000, -0.0009625900000000, 0.0004133800000000 ] - [ 0.0002858500000000, -0.0001697000000000, -0.0000732700000000 ] - [ 0.0000453200000000, -0.0000576700000000, -0.0000289600000000 ] - [ 0.0001759500000000, -0.0001350100000000, 0.0001099600000000 ] - [ 0.0000054000000000, -0.0000621400000000, -0.0000190400000000 ] - [ 0.0000160800000000, -0.0000105500000000, 0.0000067800000000 ] - [ -0.0000417700000000, -0.0001278000000000, 0.0000253200000000 ] - [ 0.0003787000000000, 0.0002252900000000, -0.0001816400000000 ] - [ -0.0000674400000000, 0.0000156700000000, 0.0000001400000000 ] - [ 0.0000808900000000, -0.0000286300000000, -0.0000062900000000 ] - [ 0.0250151500000000, -0.0111124400000000, 0.0005824300000000 ] - [ -0.0001559700000000, 0.0000348000000000, -0.0000003200000000 ] - [ -0.0067060000000000, 0.0026176000000000, 0.0000044200000000 ] - [ 0.0000337600000000, -0.0000851400000000, -0.0000698200000000 ] - [ 0.0000000900000000, -0.0000408600000000, -0.0000033900000000 ] - [ -0.0000313200000000, 0.0000189100000000, -0.0000283900000000 ] - [ -0.0000678800000000, 0.0008198300000000, 0.0018863100000000 ] - [ 0.0000094800000000, 0.0001067300000000, -0.0000024000000000 ] - [ 0.0000417800000000, 0.0001543700000000, -0.0001092700000000 ] - [ -0.0015575000000000, -0.0000048400000000, 0.0005353700000000 ] - [ 0.0000160700000000, -0.0000509900000000, 0.0000974600000000 ] - [ 0.0010754900000000, -0.0009756000000000, -0.0000113100000000 ] - [ 0.0000367300000000, -0.0000327400000000, 0.0000001200000000 ] - [ 0.0014963100000000, 0.0000544700000000, -0.0016097400000000 ] - [ 0.0000105300000000, 0.0000011600000000, -0.0000016800000000 ] - [ 0.0000780600000000, -0.0000692000000000, -0.0000502500000000 ] - [ -0.0004733200000000, 0.0003323600000000, -0.0000930900000000 ] - [ -0.0014131500000000, 0.0001577200000000, -0.0004655400000000 ] - [ -0.0000519000000000, 0.0000143700000000, 0.0000160300000000 ] - [ 0.0014200600000000, -0.0000646900000000, 0.0012710300000000 ] - [ -0.0000301700000000, 0.0000150400000000, 0.0000432600000000 ] - [ -0.0000329900000000, 0.0004488000000000, 0.0000841900000000 ] - [ -0.0001247100000000, -0.0000254600000000, -0.0000969800000000 ] - [ 0.0000963300000000, 0.0000548100000000, 0.0000242700000000 ] - [ -0.0001363600000000, -0.0000257000000000, 0.0000498700000000 ] - [ -0.0003935900000000, -0.0005704900000000, 0.0002071200000000 ] - [ 0.0000176500000000, 0.0008664400000000, -0.0021832200000000 ] - [ -0.0001611300000000, 0.0001000200000000, 0.0001785300000000 ] - [ -0.0023799700000000, 0.0013459100000000, -0.0004223300000000 ] - [ -0.0000049300000000, 0.0000679100000000, 0.0000134100000000 ] - [ -0.0001058300000000, 0.0000903500000000, -0.0001408600000000 ] - [ -0.0000612200000000, 0.0001769300000000, -0.0000405200000000 ] - [ -0.0001263500000000, 0.0002239800000000, -0.0000994600000000 ] - [ -0.0001999300000000, 0.0001522300000000, 0.0000095300000000 ] - [ 0.0000785100000000, -0.0000602100000000, 0.0000531100000000 ] - [ 0.0000061900000000, 0.0000111300000000, -0.0000264200000000 ] - [ -0.0000539500000000, 0.0000198300000000, 0.0000022700000000 ] - [ -0.0000255400000000, 0.0000488800000000, -0.0000152400000000 ] - [ 0.0000105200000000, -0.0000147100000000, -0.0000061600000000 ] - [ -0.0000306600000000, -0.0000514300000000, 0.0000137800000000 ] - [ 0.0000067100000000, 0.0000430300000000, 0.0000806000000000 ] - [ 0.0000015700000000, -0.0000587800000000, -0.0000966600000000 ] - [ 0.0000154600000000, 0.0000237800000000, 0.0000243300000000 ] - [ 0.0000401100000000, -0.0000830800000000, 0.0000607400000000 ] - [ -0.0000263100000000, -0.0000273900000000, -0.0000211300000000 ] - [ 0.0000033600000000, 0.0000043500000000, 0.0000198000000000 ] - [ 0.0000183000000000, 0.0000231600000000, -0.0000069000000000 ] - [ 0.0000023600000000, -0.0000019700000000, -0.0000237000000000 ] - [ 0.0000788300000000, -0.0000084200000000, 0.0000229600000000 ] - [ -0.0000132200000000, -0.0000044400000000, 0.0000201600000000 ] - [ -0.0001315200000000, 0.0000757200000000, 0.0000342400000000 ] - [ -0.0000376100000000, 0.0000199000000000, -0.0000131000000000 ]- atom: 33 displacement: [ 0.0050000000032746, -0.0086602540359538, 0.0000000000000000 ] forces: - [ 0.0000307500000000, -0.0002401000000000, 0.0000824100000000 ] - [ 0.0001079400000000, 0.0002626100000000, -0.0001080500000000 ] - [ 0.0000346000000000, 0.0007095800000000, 0.0002286500000000 ] - [ -0.0001787500000000, 0.0000789200000000, 0.0000997300000000 ] - [ 0.0000844900000000, -0.0005685300000000, -0.0003807300000000 ] - [ -0.0003374900000000, -0.0000518100000000, -0.0000088000000000 ] - [ 0.0001586000000000, 0.0001054800000000, -0.0000166000000000 ] - [ 0.0006661300000000, -0.0004027000000000, -0.0000016900000000 ] - [ -0.0002780600000000, -0.0003979300000000, 0.0004007200000000 ] - [ -0.0007549000000000, -0.0002811500000000, -0.0000078800000000 ] - [ -0.0000169800000000, 0.0001699900000000, 0.0000067600000000 ] - [ 0.0000710000000000, 0.0003369300000000, -0.0002282900000000 ] - [ -0.0001453800000000, 0.0004450500000000, -0.0001047200000000 ] - [ -0.0003014500000000, -0.0003976000000000, -0.0000743700000000 ] - [ -0.0001271100000000, -0.0002148500000000, -0.0000013000000000 ] - [ 0.0004204200000000, 0.0000432600000000, 0.0001023500000000 ] - [ -0.0001332500000000, 0.0002446400000000, -0.0000012000000000 ] - [ 0.0002540900000000, -0.0000177300000000, -0.0000011000000000 ] - [ 0.0000912600000000, -0.0001717600000000, 0.0000469200000000 ] - [ 0.0083945100000000, -0.0030353800000000, -0.0054785800000000 ] - [ 0.0085179200000000, -0.0028780400000000, 0.0054375900000000 ] - [ 0.0000877200000000, -0.0001678900000000, -0.0000506400000000 ] - [ -0.0005181700000000, 0.0009555000000000, -0.0004142200000000 ] - [ -0.0002840700000000, 0.0001685500000000, 0.0000799900000000 ] - [ -0.0000432500000000, 0.0000562900000000, 0.0000229000000000 ] - [ -0.0001753300000000, 0.0001346200000000, -0.0001008400000000 ] - [ -0.0000092200000000, 0.0000630300000000, 0.0000356800000000 ] - [ -0.0000175300000000, 0.0000109500000000, -0.0000233100000000 ] - [ 0.0000388100000000, 0.0001274000000000, -0.0000068900000000 ] - [ -0.0003829100000000, -0.0002239900000000, 0.0001606200000000 ] - [ 0.0000246900000000, -0.0000163900000000, 0.0000478900000000 ] - [ -0.0001060100000000, 0.0000158200000000, -0.0000380700000000 ] - [ -0.0252770100000000, 0.0110371900000000, -0.0005785800000000 ] - [ 0.0001788700000000, -0.0000551900000000, -0.0000461400000000 ] - [ 0.0068592100000000, -0.0027106400000000, -0.0000035300000000 ] - [ -0.0000591400000000, 0.0000625200000000, 0.0000237900000000 ] - [ -0.0000335000000000, 0.0000034900000000, 0.0000016500000000 ] - [ 0.0000557300000000, -0.0000537300000000, 0.0000760400000000 ] - [ 0.0000942200000000, -0.0008041100000000, -0.0018530000000000 ] - [ 0.0000127200000000, -0.0000680900000000, 0.0000499800000000 ] - [ -0.0000383600000000, -0.0001255000000000, 0.0000627000000000 ] - [ 0.0015170800000000, 0.0000101300000000, -0.0004817300000000 ] - [ -0.0000225100000000, 0.0000830000000000, -0.0001435700000000 ] - [ -0.0010921700000000, 0.0010052200000000, 0.0000108900000000 ] - [ 0.0000214100000000, 0.0000288000000000, -0.0000029700000000 ] - [ -0.0014852700000000, -0.0000871600000000, 0.0016503800000000 ] - [ -0.0000244500000000, 0.0000597300000000, -0.0000007600000000 ] - [ -0.0000464300000000, 0.0000597300000000, 0.0000051300000000 ] - [ 0.0005094900000000, -0.0003205500000000, 0.0001404300000000 ] - [ 0.0013659200000000, -0.0001726400000000, 0.0004108000000000 ] - [ -0.0000006700000000, -0.0000216900000000, -0.0000136200000000 ] - [ -0.0013877800000000, 0.0000358400000000, -0.0013131200000000 ] - [ 0.0000501700000000, -0.0000649000000000, -0.0000410900000000 ] - [ 0.0000535800000000, -0.0004103100000000, -0.0001331200000000 ] - [ 0.0001028600000000, -0.0000125400000000, 0.0000944900000000 ] - [ -0.0001175100000000, -0.0000310100000000, 0.0000210200000000 ] - [ 0.0001131200000000, -0.0000122200000000, -0.0000007600000000 ] - [ 0.0003929700000000, 0.0005367400000000, -0.0001613400000000 ] - [ -0.0000096700000000, -0.0008354900000000, 0.0021524800000000 ] - [ 0.0002037200000000, -0.0001022500000000, -0.0001291300000000 ] - [ 0.0023462200000000, -0.0013576900000000, 0.0003679000000000 ] - [ 0.0000258600000000, -0.0000305900000000, -0.0000118000000000 ] - [ 0.0001578400000000, -0.0000832500000000, 0.0001368200000000 ] - [ 0.0000393600000000, -0.0001377500000000, 0.0000892200000000 ] - [ 0.0001047200000000, -0.0001725600000000, 0.0000962600000000 ] - [ 0.0001519200000000, -0.0001503500000000, -0.0000568600000000 ] - [ -0.0000526100000000, 0.0000720900000000, -0.0000084700000000 ] - [ 0.0000350300000000, -0.0000108400000000, -0.0000220200000000 ] - [ -0.0000036700000000, -0.0000166300000000, 0.0000002700000000 ] - [ 0.0000012300000000, -0.0000144300000000, -0.0000329000000000 ] - [ 0.0000037800000000, -0.0000466300000000, 0.0000081900000000 ] - [ 0.0000068000000000, 0.0000348100000000, -0.0000589500000000 ] - [ -0.0000201300000000, -0.0000907200000000, -0.0000790800000000 ] - [ -0.0000240300000000, 0.0000779400000000, 0.0001418100000000 ] - [ 0.0000102100000000, -0.0000016900000000, 0.0000220600000000 ] - [ -0.0000418000000000, 0.0000547800000000, -0.0000160600000000 ] - [ 0.0000056300000000, -0.0000109400000000, -0.0000267800000000 ] - [ -0.0000348600000000, 0.0000047900000000, 0.0000254700000000 ] - [ -0.0000192000000000, 0.0000041800000000, -0.0000383400000000 ] - [ 0.0000311300000000, 0.0000386800000000, 0.0000249800000000 ] - [ -0.0000185800000000, 0.0000261400000000, -0.0000233400000000 ] - [ 0.0000202900000000, -0.0000283200000000, 0.0000264800000000 ] - [ 0.0000991700000000, -0.0000270000000000, -0.0000344100000000 ] - [ 0.0000660400000000, -0.0000312100000000, -0.0000326500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002633700000000, -0.0002079500000000, -0.0003994900000000 ] - [ 0.0000020700000000, 0.0004019600000000, -0.0004507100000000 ] - [ 0.0004742800000000, 0.0000744700000000, 0.0001952000000000 ] - [ -0.0003494000000000, -0.0001763900000000, -0.0004322300000000 ] - [ -0.0002384500000000, -0.0003830500000000, 0.0003891800000000 ] - [ -0.0001980700000000, 0.0003216100000000, 0.0001975700000000 ] - [ 0.0001438400000000, -0.0002317300000000, 0.0010486400000000 ] - [ 0.0001024800000000, 0.0001860000000000, 0.0010485800000000 ] - [ 0.0003198500000000, -0.0002176800000000, 0.0004210800000000 ] - [ -0.0002418300000000, -0.0000292000000000, 0.0007149200000000 ] - [ -0.0003867400000000, -0.0000975400000000, 0.0001989100000000 ] - [ -0.0000014000000000, 0.0003292300000000, 0.0002014600000000 ] - [ -0.0000917700000000, 0.0005725600000000, -0.0004512400000000 ] - [ -0.0003640900000000, -0.0003728100000000, -0.0003999500000000 ] - [ -0.0001120800000000, -0.0002189900000000, -0.0003304800000000 ] - [ 0.0005460800000000, -0.0001829400000000, -0.0004325900000000 ] - [ -0.0001341200000000, 0.0002054000000000, -0.0003306300000000 ] - [ 0.0002436700000000, 0.0000065600000000, -0.0003510400000000 ] - [ 0.0000286300000000, -0.0000146500000000, -0.0012035000000000 ] - [ -0.0052651000000000, 0.0002190700000000, 0.0122817600000000 ] - [ 0.0057120400000000, 0.0002216500000000, 0.0126343500000000 ] - [ -0.0000265200000000, -0.0000149900000000, -0.0012244800000000 ] - [ -0.0000311100000000, 0.0000388900000000, 0.0009408700000000 ] - [ 0.0000401700000000, -0.0000438000000000, -0.0003831400000000 ] - [ 0.0000155800000000, -0.0000177900000000, -0.0006908400000000 ] - [ -0.0000538200000000, 0.0000585900000000, -0.0002688600000000 ] - [ 0.0000518500000000, 0.0000596300000000, -0.0002597100000000 ] - [ -0.0000157300000000, -0.0000169500000000, -0.0006977400000000 ] - [ -0.0000422200000000, -0.0000431500000000, -0.0003792000000000 ] - [ 0.0000305900000000, 0.0000382600000000, 0.0009420100000000 ] - [ 0.0000171700000000, -0.0000168800000000, 0.0001438800000000 ] - [ 0.0001523600000000, 0.0001029600000000, -0.0000067700000000 ] - [ -0.0004826700000000, 0.0006612900000000, -0.0364035600000000 ] - [ -0.0000954800000000, 0.0001533300000000, -0.0000206000000000 ] - [ -0.0000072600000000, -0.0000002800000000, -0.0029095200000000 ] - [ 0.0000053400000000, 0.0001323400000000, 0.0003977500000000 ] - [ -0.0000174000000000, -0.0000161600000000, 0.0004873200000000 ] - [ 0.0000489000000000, -0.0000514000000000, 0.0001774500000000 ] - [ -0.0010103800000000, 0.0027145400000000, 0.0027804100000000 ] - [ -0.0000142400000000, -0.0000039400000000, 0.0001460200000000 ] - [ -0.0000110500000000, -0.0001619300000000, -0.0000324600000000 ] - [ -0.0042575900000000, -0.0002273400000000, 0.0014432300000000 ] - [ 0.0000267800000000, -0.0001118000000000, 0.0003821700000000 ] - [ -0.0000082600000000, 0.0000302400000000, -0.0029105100000000 ] - [ 0.0000291000000000, -0.0000000200000000, 0.0004996700000000 ] - [ -0.0010112500000000, -0.0030087100000000, 0.0034066300000000 ] - [ -0.0000068200000000, 0.0000334000000000, 0.0004869600000000 ] - [ -0.0001490000000000, -0.0000049900000000, 0.0003955800000000 ] - [ -0.0001532000000000, 0.0000047400000000, -0.0002767400000000 ] - [ 0.0042506200000000, -0.0002397300000000, 0.0014133000000000 ] - [ -0.0000126100000000, 0.0000056600000000, 0.0002366700000000 ] - [ 0.0010538100000000, 0.0027307500000000, 0.0027719500000000 ] - [ -0.0000322100000000, 0.0000276200000000, 0.0002638000000000 ] - [ -0.0000706700000000, -0.0001214300000000, -0.0003241300000000 ] - [ -0.0001081400000000, -0.0001671000000000, -0.0001671900000000 ] - [ 0.0000702600000000, -0.0001291700000000, -0.0002777400000000 ] - [ 0.0000958300000000, 0.0001443000000000, 0.0000256600000000 ] - [ -0.0000058500000000, 0.0000719800000000, -0.0004927700000000 ] - [ 0.0010369500000000, -0.0030245100000000, 0.0034112800000000 ] - [ -0.0001426200000000, 0.0001082900000000, 0.0000380100000000 ] - [ 0.0000217800000000, 0.0000641900000000, -0.0005379900000000 ] - [ 0.0000033000000000, 0.0000000300000000, 0.0002417600000000 ] - [ 0.0001882500000000, -0.0000632200000000, -0.0001543800000000 ] - [ 0.0000008700000000, -0.0001568900000000, 0.0000134900000000 ] - [ -0.0000444600000000, 0.0001553200000000, -0.0001674400000000 ] - [ 0.0001450200000000, 0.0000001400000000, -0.0003226600000000 ] - [ 0.0001766300000000, 0.0000058000000000, 0.0004404100000000 ] - [ 0.0001421000000000, -0.0000026500000000, 0.0002190900000000 ] - [ -0.0000427700000000, 0.0000108000000000, 0.0002375400000000 ] - [ -0.0000696100000000, 0.0001231600000000, 0.0002105300000000 ] - [ 0.0000142200000000, -0.0000492800000000, 0.0002428200000000 ] - [ -0.0000490600000000, -0.0000427500000000, 0.0001298800000000 ] - [ 0.0000271600000000, 0.0001067400000000, -0.0001689800000000 ] - [ -0.0000291100000000, 0.0001529300000000, 0.0004444700000000 ] - [ 0.0000698800000000, 0.0001167800000000, 0.0002578100000000 ] - [ -0.0000306500000000, -0.0001414200000000, 0.0004284600000000 ] - [ -0.0000744900000000, -0.0001211100000000, 0.0002122300000000 ] - [ -0.0001373100000000, 0.0000016900000000, 0.0002660600000000 ] - [ 0.0000242600000000, -0.0000088100000000, 0.0000983200000000 ] - [ 0.0000588500000000, 0.0000709800000000, 0.0002641800000000 ] - [ -0.0001326700000000, -0.0000577900000000, -0.0001560600000000 ] - [ 0.0000672900000000, -0.0001181100000000, 0.0002595700000000 ] - [ 0.0000818400000000, -0.0001244200000000, -0.0001694300000000 ] - [ -0.0000237600000000, -0.0000224000000000, 0.0000958500000000 ]