# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/187e08c7-020d-49d0-a0fa-1847fa135eb7/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 Ba2Zr7O16 / R-3 (148) / materials id 769802](https://mdr.nims.go.jp/datasets/383b47ee-c11a-45f3-bd08-2bf994f1cb89) ## 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-3" number: 148 Hall_symbol: "-R 3"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: - [ 3.227443870000003, 1.863365593333331, 9.033441709999991 ] # a - [ -3.227443869999997, 1.863365583333331, 9.033441709999991 ] # b - [ 0.000000000000003, -3.726731176666668, 9.033441709999991 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333690260000000, 0.333690250000002, 0.333690260000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.666309750000000, 0.666309740000003, 0.666309750000000 ] mass: 137.327000 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.000000010000002, 0.000000000000000 ] mass: 91.224000 - symbol: Zr # 4 coordinates: [ 0.513347260000000, 0.251698230000003, 0.885505030000000 ] mass: 91.224000 - symbol: Zr # 5 coordinates: [ 0.748301770000000, 0.114494970000002, 0.486652750000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.114494970000000, 0.486652750000002, 0.748301770000000 ] mass: 91.224000 - symbol: Zr # 7 coordinates: [ 0.885505030000000, 0.513347250000003, 0.251698240000000 ] mass: 91.224000 - symbol: Zr # 8 coordinates: [ 0.251698240000000, 0.885505020000003, 0.513347260000000 ] mass: 91.224000 - symbol: Zr # 9 coordinates: [ 0.486652750000000, 0.748301770000002, 0.114494970000000 ] mass: 91.224000 - symbol: O # 10 coordinates: [ 0.234357110000000, 0.234357120000003, 0.234357110000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.685970640000000, 0.219012010000003, 0.960095440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.414670650000000, 0.149701520000002, 0.847456380000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.850298480000000, 0.152543610000003, 0.585329340000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.780987990000000, 0.039904550000002, 0.314029350000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.039904550000000, 0.314029350000002, 0.780987990000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.152543610000000, 0.585329340000003, 0.850298480000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.431471160000000, 0.431471150000002, 0.431471160000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.568528850000000, 0.568528840000003, 0.568528850000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.847456380000000, 0.414670650000002, 0.149701520000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.960095440000000, 0.685970650000003, 0.219012000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.219012000000000, 0.960095450000003, 0.685970640000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.149701520000000, 0.847456380000002, 0.414670650000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.585329340000000, 0.850298480000003, 0.152543610000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.314029350000000, 0.780987990000002, 0.039904550000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.765642890000000, 0.765642890000002, 0.765642890000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.154921361824576, 0.089443889975311, 0.036899926299888 ] # a* - [ -0.154921362101712, 0.089443889975311, 0.036899926299888 ] # b* - [ 0.000000000277135, -0.178887779950621, 0.036899926299888 ] # c*unit_cell: lattice: - [ 6.454887740000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.227443870000000, 5.590096760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.100325130000002 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667023590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999643080000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000356920000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332976410000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333690250000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666309750000000 ] mass: 137.327000 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.629830420000000, 0.998011810000000, 0.883516840000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.965151940000000, 0.296497080000000, 0.783149830000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.331345140000000, 0.034848060000000, 0.783149830000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.001988190000000, 0.631818600000000, 0.883516840000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 12 coordinates: [ 0.368181400000000, 0.370169580000000, 0.883516840000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 13 coordinates: [ 0.703502920000000, 0.668654860000000, 0.783149830000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 15 coordinates: [ 0.296497080000000, 0.331345140000000, 0.216850170000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 16 coordinates: [ 0.631818600000000, 0.629830420000000, 0.116483160000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 17 coordinates: [ 0.998011810000000, 0.368181400000000, 0.116483160000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 18 coordinates: [ 0.668654860000000, 0.965151940000000, 0.216850170000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 19 coordinates: [ 0.034848060000000, 0.703502920000000, 0.216850170000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 20 coordinates: [ 0.370169580000000, 0.001988190000000, 0.116483160000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 22 coordinates: [ 0.963163750000000, 0.664678480000000, 0.550183510000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 23 coordinates: [ 0.298485270000000, 0.963163750000000, 0.449816490000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 24 coordinates: [ 0.664678480000000, 0.701514730000000, 0.449816490000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 25 coordinates: [ 0.335321520000000, 0.298485270000000, 0.550183510000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 26 coordinates: [ 0.701514730000000, 0.036836250000000, 0.550183510000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 27 coordinates: [ 0.036836250000000, 0.335321520000000, 0.449816490000000 ] mass: 91.224000 reduced_to: 13 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.901023780000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.730944610000000, 0.994930590000000, 0.955026030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.610727800000000, 0.956486470000000, 0.803942850000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.987574670000000, 0.277394470000000, 0.862723810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.069347360000000, 0.397611280000000, 0.711640630000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.328263920000000, 0.930652640000000, 0.711640630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.289819800000000, 0.012425330000000, 0.862723810000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.764804490000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901862180000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.043513530000000, 0.654241330000000, 0.803942850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.005069410000000, 0.736014030000000, 0.955026030000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.263985970000000, 0.269055390000000, 0.955026030000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.345758670000000, 0.389272200000000, 0.803942850000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.722605530000000, 0.710180200000000, 0.862723810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.602388720000000, 0.671736080000000, 0.711640630000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765642890000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234357110000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.397611280000000, 0.328263920000000, 0.288359370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.277394470000000, 0.289819800000000, 0.137276190000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.654241330000000, 0.610727800000000, 0.196057150000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.736014030000000, 0.730944610000000, 0.044973970000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.994930590000000, 0.263985970000000, 0.044973970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.956486470000000, 0.345758670000000, 0.196057150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098137820000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.235195510000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.710180200000000, 0.987574670000000, 0.137276190000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.671736080000000, 0.069347360000000, 0.288359370000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.930652640000000, 0.602388720000000, 0.288359370000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.012425330000000, 0.722605530000000, 0.137276190000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 57 coordinates: [ 0.389272200000000, 0.043513530000000, 0.196057150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.269055390000000, 0.005069410000000, 0.044973970000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.098976220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567690450000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 61 coordinates: [ 0.064277940000000, 0.661597250000000, 0.621692700000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.944061130000000, 0.623153130000000, 0.470609520000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 63 coordinates: [ 0.320908000000000, 0.944061130000000, 0.529390480000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 64 coordinates: [ 0.402680690000000, 0.064277940000000, 0.378307300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 65 coordinates: [ 0.661597250000000, 0.597319310000000, 0.378307300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.623153130000000, 0.679092000000000, 0.529390480000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.431471160000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.568528840000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 69 coordinates: [ 0.376846870000000, 0.320908000000000, 0.470609520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.338402750000000, 0.402680690000000, 0.621692700000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.597319310000000, 0.935722060000000, 0.621692700000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.679092000000000, 0.055938870000000, 0.470609520000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.055938870000000, 0.376846870000000, 0.529390480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.935722060000000, 0.338402750000000, 0.378307300000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432309550000000 ] mass: 15.999400 reduced_to: 43supercell: lattice: - [ 6.454887740000000, 0.000000010000000, 0.000000000000000 ] # a - [ -3.227443870000000, 5.590096760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.100325130000002 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.667023590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999643080000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000356920000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.332976410000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333690250000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666309750000000 ] mass: 137.327000 reduced_to: 2 - symbol: Zr # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.629830420000000, 0.998011810000000, 0.883516840000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.965151940000000, 0.296497080000000, 0.783149830000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.331345140000000, 0.034848060000000, 0.783149830000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.001988190000000, 0.631818600000000, 0.883516840000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 12 coordinates: [ 0.368181400000000, 0.370169580000000, 0.883516840000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 13 coordinates: [ 0.703502920000000, 0.668654860000000, 0.783149830000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 15 coordinates: [ 0.296497080000000, 0.331345140000000, 0.216850170000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 16 coordinates: [ 0.631818600000000, 0.629830420000000, 0.116483160000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 17 coordinates: [ 0.998011810000000, 0.368181400000000, 0.116483160000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 18 coordinates: [ 0.668654860000000, 0.965151940000000, 0.216850170000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 19 coordinates: [ 0.034848060000000, 0.703502920000000, 0.216850170000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 20 coordinates: [ 0.370169580000000, 0.001988190000000, 0.116483160000000 ] mass: 91.224000 reduced_to: 13 - symbol: Zr # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 22 coordinates: [ 0.963163750000000, 0.664678480000000, 0.550183510000000 ] mass: 91.224000 reduced_to: 8 - symbol: Zr # 23 coordinates: [ 0.298485270000000, 0.963163750000000, 0.449816490000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 24 coordinates: [ 0.664678480000000, 0.701514730000000, 0.449816490000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 25 coordinates: [ 0.335321520000000, 0.298485270000000, 0.550183510000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 26 coordinates: [ 0.701514730000000, 0.036836250000000, 0.550183510000000 ] mass: 91.224000 reduced_to: 12 - symbol: Zr # 27 coordinates: [ 0.036836250000000, 0.335321520000000, 0.449816490000000 ] mass: 91.224000 reduced_to: 13 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.901023780000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.730944610000000, 0.994930590000000, 0.955026030000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.610727800000000, 0.956486470000000, 0.803942850000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.987574670000000, 0.277394470000000, 0.862723810000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.069347360000000, 0.397611280000000, 0.711640630000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.328263920000000, 0.930652640000000, 0.711640630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.289819800000000, 0.012425330000000, 0.862723810000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.764804490000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.901862180000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.043513530000000, 0.654241330000000, 0.803942850000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.005069410000000, 0.736014030000000, 0.955026030000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.263985970000000, 0.269055390000000, 0.955026030000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.345758670000000, 0.389272200000000, 0.803942850000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.722605530000000, 0.710180200000000, 0.862723810000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.602388720000000, 0.671736080000000, 0.711640630000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765642890000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234357110000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.397611280000000, 0.328263920000000, 0.288359370000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.277394470000000, 0.289819800000000, 0.137276190000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.654241330000000, 0.610727800000000, 0.196057150000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.736014030000000, 0.730944610000000, 0.044973970000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.994930590000000, 0.263985970000000, 0.044973970000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 50 coordinates: [ 0.956486470000000, 0.345758670000000, 0.196057150000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.098137820000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.235195510000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 53 coordinates: [ 0.710180200000000, 0.987574670000000, 0.137276190000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 54 coordinates: [ 0.671736080000000, 0.069347360000000, 0.288359370000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 55 coordinates: [ 0.930652640000000, 0.602388720000000, 0.288359370000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 56 coordinates: [ 0.012425330000000, 0.722605530000000, 0.137276190000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 57 coordinates: [ 0.389272200000000, 0.043513530000000, 0.196057150000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 58 coordinates: [ 0.269055390000000, 0.005069410000000, 0.044973970000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.098976220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 60 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567690450000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 61 coordinates: [ 0.064277940000000, 0.661597250000000, 0.621692700000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.944061130000000, 0.623153130000000, 0.470609520000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 63 coordinates: [ 0.320908000000000, 0.944061130000000, 0.529390480000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 64 coordinates: [ 0.402680690000000, 0.064277940000000, 0.378307300000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 65 coordinates: [ 0.661597250000000, 0.597319310000000, 0.378307300000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.623153130000000, 0.679092000000000, 0.529390480000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.431471160000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.568528840000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 69 coordinates: [ 0.376846870000000, 0.320908000000000, 0.470609520000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.338402750000000, 0.402680690000000, 0.621692700000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 71 coordinates: [ 0.597319310000000, 0.935722060000000, 0.621692700000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 72 coordinates: [ 0.679092000000000, 0.055938870000000, 0.470609520000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 73 coordinates: [ 0.055938870000000, 0.376846870000000, 0.529390480000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.935722060000000, 0.338402750000000, 0.378307300000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432309550000000 ] mass: 15.999400 reduced_to: 43displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000154921, 0.0000000000000000 ] forces: - [ -0.0841727500000000, -0.0003645100000000, 0.0000419400000000 ] - [ -0.0000098500000000, 0.0000002400000000, -0.0000069900000000 ] - [ 0.0000061600000000, 0.0000009300000000, 0.0000065000000000 ] - [ 0.0000128500000000, 0.0000000200000000, -0.0000048200000000 ] - [ 0.0000059300000000, -0.0000013000000000, 0.0000091900000000 ] - [ 0.0194298600000000, -0.0001391800000000, -0.0000093000000000 ] - [ 0.0308020600000000, 0.0001659400000000, -0.0000059600000000 ] - [ -0.0001717300000000, -0.0003979900000000, -0.0000639000000000 ] - [ 0.0016153500000000, -0.0021726200000000, 0.0141839700000000 ] - [ 0.0002767700000000, 0.0023649300000000, -0.0068373000000000 ] - [ -0.0002385100000000, 0.0003430000000000, 0.0002959300000000 ] - [ 0.0002934100000000, 0.0001057600000000, -0.0003114000000000 ] - [ -0.0029685400000000, -0.0009686300000000, -0.0072457100000000 ] - [ 0.0000086600000000, 0.0000125700000000, -0.0000008500000000 ] - [ 0.0000037700000000, -0.0000511000000000, -0.0000176800000000 ] - [ 0.0000474000000000, -0.0000271900000000, 0.0000237600000000 ] - [ -0.0000467400000000, -0.0000325400000000, 0.0000243600000000 ] - [ 0.0000468200000000, 0.0000317500000000, -0.0000174000000000 ] - [ -0.0000463200000000, 0.0000257900000000, -0.0000167500000000 ] - [ -0.0000030000000000, 0.0000527200000000, 0.0000251700000000 ] - [ -0.0000480000000000, 0.0000079800000000, 0.0000042000000000 ] - [ -0.0030411900000000, 0.0006482700000000, -0.0075110500000000 ] - [ -0.0000752400000000, 0.0004024500000000, -0.0000173300000000 ] - [ -0.0003505500000000, -0.0002764800000000, 0.0002007900000000 ] - [ 0.0012178700000000, 0.0020689500000000, 0.0141223700000000 ] - [ 0.0001282000000000, -0.0022018400000000, -0.0067315900000000 ] - [ 0.0003651900000000, -0.0000105900000000, -0.0001042600000000 ] - [ -0.0000908100000000, -0.0000372800000000, 0.0000334800000000 ] - [ 0.0000332100000000, 0.0000301700000000, 0.0000347100000000 ] - [ 0.0006433600000000, 0.0005691700000000, 0.0003175400000000 ] - [ -0.0002443400000000, 0.0000339400000000, -0.0012029700000000 ] - [ 0.0059136200000000, 0.0017247300000000, 0.0028490900000000 ] - [ 0.0011559800000000, 0.0002052000000000, -0.0019889300000000 ] - [ -0.0000946800000000, -0.0002160000000000, 0.0003830500000000 ] - [ 0.0058615900000000, -0.0013185200000000, -0.0001068500000000 ] - [ 0.0001257100000000, -0.0000129300000000, 0.0000884900000000 ] - [ 0.0007596300000000, -0.0007157500000000, -0.0006468300000000 ] - [ 0.0000183000000000, -0.0000219700000000, -0.0000115100000000 ] - [ -0.0000737000000000, -0.0000395400000000, 0.0000902800000000 ] - [ -0.0005674600000000, -0.0001183500000000, 0.0004207600000000 ] - [ 0.0000220700000000, 0.0001933600000000, 0.0007383800000000 ] - [ 0.0044137200000000, -0.0026894900000000, -0.0007253600000000 ] - [ -0.0011432600000000, 0.0021623300000000, -0.0000453300000000 ] - [ -0.0000008000000000, -0.0000013600000000, 0.0000327700000000 ] - [ 0.0000285900000000, -0.0000073100000000, 0.0000320400000000 ] - [ 0.0000091000000000, -0.0000505900000000, 0.0000259900000000 ] - [ 0.0000489200000000, -0.0000190000000000, -0.0000295500000000 ] - [ 0.0000166800000000, 0.0000173000000000, -0.0000363500000000 ] - [ 0.0000073100000000, -0.0000259500000000, -0.0000371200000000 ] - [ -0.0000400800000000, -0.0000344400000000, -0.0000302600000000 ] - [ 0.0000029600000000, 0.0000017900000000, -0.0000860500000000 ] - [ -0.0000012200000000, -0.0000025300000000, 0.0000863900000000 ] - [ 0.0000401500000000, 0.0000336700000000, 0.0000256900000000 ] - [ -0.0000021500000000, 0.0000217000000000, 0.0000310500000000 ] - [ -0.0000128400000000, -0.0000167400000000, 0.0000322600000000 ] - [ -0.0000483500000000, 0.0000193400000000, 0.0000257000000000 ] - [ -0.0000097200000000, 0.0000512600000000, -0.0000298900000000 ] - [ -0.0000267500000000, 0.0000058000000000, -0.0000380800000000 ] - [ 0.0000000600000000, 0.0000017200000000, -0.0000330600000000 ] - [ 0.0061695300000000, 0.0013001800000000, 0.0000537600000000 ] - [ 0.0057535900000000, 0.0043149300000000, -0.0016154600000000 ] - [ 0.0000282400000000, 0.0000717800000000, 0.0008753400000000 ] - [ 0.0004270700000000, -0.0009012100000000, 0.0003025800000000 ] - [ 0.0000440000000000, -0.0000125700000000, -0.0000482300000000 ] - [ 0.0000598100000000, -0.0000314000000000, -0.0001043300000000 ] - [ 0.0004927800000000, 0.0006942400000000, -0.0006067200000000 ] - [ -0.0000324300000000, -0.0000626000000000, -0.0000896100000000 ] - [ -0.0011270500000000, -0.0019840300000000, 0.0001033800000000 ] - [ 0.0001116900000000, 0.0001670700000000, -0.0012223900000000 ] - [ 0.0077625800000000, -0.0019538900000000, 0.0038003800000000 ] - [ 0.0014845000000000, -0.0011979400000000, -0.0023438700000000 ] - [ 0.0000085400000000, 0.0000988700000000, 0.0004334300000000 ] - [ -0.0009453000000000, 0.0001067600000000, 0.0002197200000000 ] - [ -0.0000073000000000, 0.0000092700000000, 0.0000399600000000 ] - [ -0.0000629200000000, 0.0000494700000000, -0.0000333700000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000154921, 0.0000000000000000 ] forces: - [ 0.0842208400000000, -0.0003643400000000, 0.0000520000000000 ] - [ 0.0000092500000000, 0.0000001700000000, -0.0000070300000000 ] - [ -0.0000057000000000, -0.0000012800000000, 0.0000063900000000 ] - [ -0.0000124000000000, -0.0000000400000000, -0.0000049100000000 ] - [ -0.0000059500000000, 0.0000010900000000, 0.0000091000000000 ] - [ -0.0194291200000000, -0.0001391900000000, -0.0000087600000000 ] - [ -0.0308007000000000, 0.0003917000000000, -0.0000050000000000 ] - [ 0.0001729400000000, 0.0002937400000000, 0.0000085200000000 ] - [ -0.0015662400000000, 0.0021102000000000, -0.0140038400000000 ] - [ -0.0003058200000000, -0.0024215500000000, 0.0068233600000000 ] - [ 0.0003336400000000, -0.0002782700000000, -0.0003475100000000 ] - [ -0.0003850000000000, -0.0000551400000000, 0.0002655600000000 ] - [ 0.0030048800000000, 0.0010295800000000, 0.0072741400000000 ] - [ -0.0000078800000000, -0.0000106600000000, -0.0000009100000000 ] - [ 0.0000028000000000, -0.0000509900000000, -0.0000158400000000 ] - [ 0.0000475900000000, -0.0000272400000000, 0.0000216300000000 ] - [ -0.0000469800000000, -0.0000316000000000, 0.0000225300000000 ] - [ 0.0000465500000000, 0.0000316300000000, -0.0000153200000000 ] - [ -0.0000463800000000, 0.0000257200000000, -0.0000144000000000 ] - [ -0.0000030900000000, 0.0000524900000000, 0.0000227000000000 ] - [ 0.0000469900000000, -0.0000091000000000, 0.0000041500000000 ] - [ 0.0030055500000000, -0.0007917700000000, 0.0074644200000000 ] - [ 0.0001759100000000, -0.0004572600000000, 0.0000693800000000 ] - [ 0.0002537700000000, 0.0002168100000000, -0.0001495100000000 ] - [ -0.0010745500000000, -0.0020154100000000, -0.0143116300000000 ] - [ -0.0002839800000000, 0.0022580500000000, 0.0067321000000000 ] - [ -0.0003780700000000, 0.0001120100000000, 0.0001525800000000 ] - [ 0.0000908400000000, 0.0000330900000000, 0.0000339400000000 ] - [ 0.0000195400000000, -0.0000432100000000, 0.0000429000000000 ] - [ -0.0006140800000000, -0.0006732100000000, -0.0002482400000000 ] - [ 0.0003404400000000, -0.0000730600000000, 0.0011383800000000 ] - [ -0.0051591800000000, -0.0015550500000000, -0.0025873500000000 ] - [ -0.0011767900000000, -0.0004139800000000, 0.0019844900000000 ] - [ 0.0000124200000000, 0.0001478300000000, -0.0004277300000000 ] - [ -0.0058420400000000, 0.0013472200000000, -0.0001066000000000 ] - [ -0.0001289800000000, 0.0000093000000000, 0.0000888900000000 ] - [ -0.0006712700000000, 0.0007815600000000, 0.0007060600000000 ] - [ -0.0000336100000000, 0.0000718100000000, 0.0000877600000000 ] - [ 0.0000384000000000, 0.0000038100000000, -0.0000156400000000 ] - [ 0.0004613700000000, 0.0001596800000000, -0.0003656000000000 ] - [ -0.0000391200000000, -0.0000921300000000, -0.0007926700000000 ] - [ -0.0045883400000000, 0.0029258800000000, 0.0007307900000000 ] - [ 0.0011274700000000, -0.0021385300000000, -0.0000457400000000 ] - [ -0.0000007200000000, -0.0000010700000000, 0.0000332200000000 ] - [ 0.0000184600000000, -0.0000055200000000, 0.0000322100000000 ] - [ 0.0000087600000000, -0.0000505400000000, 0.0000258500000000 ] - [ 0.0000484100000000, -0.0000191400000000, -0.0000302500000000 ] - [ 0.0000181800000000, 0.0000187600000000, -0.0000380400000000 ] - [ 0.0000082000000000, -0.0000240800000000, -0.0000373100000000 ] - [ -0.0000401700000000, -0.0000343700000000, -0.0000297100000000 ] - [ 0.0000006600000000, 0.0000016000000000, -0.0000863600000000 ] - [ -0.0000009200000000, -0.0000027300000000, 0.0000867900000000 ] - [ 0.0000399500000000, 0.0000333500000000, 0.0000261400000000 ] - [ -0.0000107400000000, 0.0000249800000000, 0.0000335400000000 ] - [ -0.0000207800000000, -0.0000154500000000, 0.0000312700000000 ] - [ -0.0000484600000000, 0.0000194700000000, 0.0000262300000000 ] - [ -0.0000096700000000, 0.0000513400000000, -0.0000301800000000 ] - [ -0.0000256200000000, 0.0000068700000000, -0.0000372500000000 ] - [ 0.0000001000000000, 0.0000016300000000, -0.0000334200000000 ] - [ -0.0061930400000000, -0.0012787700000000, 0.0000546800000000 ] - [ -0.0055566200000000, -0.0040737800000000, 0.0015922100000000 ] - [ -0.0000095000000000, -0.0001714700000000, -0.0008169300000000 ] - [ -0.0003391800000000, 0.0008644600000000, -0.0003655100000000 ] - [ -0.0000094300000000, 0.0000494700000000, -0.0000272200000000 ] - [ -0.0000441400000000, -0.0000185300000000, 0.0000288100000000 ] - [ -0.0005743700000000, -0.0007670900000000, 0.0005512300000000 ] - [ 0.0000364200000000, 0.0000683000000000, -0.0000899700000000 ] - [ 0.0011400000000000, 0.0020000600000000, 0.0001037400000000 ] - [ -0.0000355200000000, -0.0001006600000000, 0.0012905500000000 ] - [ -0.0085607700000000, 0.0021686600000000, -0.0041096700000000 ] - [ -0.0014960500000000, 0.0010039700000000, 0.0023539800000000 ] - [ -0.0001046100000000, -0.0000614300000000, -0.0003863500000000 ] - [ 0.0009331600000000, -0.0000020000000000, -0.0002707900000000 ] - [ -0.0000431000000000, 0.0000029000000000, -0.0001152200000000 ] - [ 0.0000651800000000, -0.0000495300000000, -0.0000337600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1096739200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034810800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034717900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034733400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034741800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0219789200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0493380400000000 ] - [ 0.0005953400000000, -0.0002043000000000, 0.0064411000000000 ] - [ 0.0138449900000000, -0.0001491800000000, 0.0079908100000000 ] - [ -0.0070516800000000, -0.0119155200000000, 0.0079908100000000 ] - [ -0.0001207400000000, 0.0006177300000000, 0.0064411000000000 ] - [ -0.0004746000000000, -0.0004134300000000, 0.0064411000000000 ] - [ -0.0067933000000000, 0.0120647000000000, 0.0079908100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074125000000000 ] - [ 0.0004240700000000, -0.0000645900000000, 0.0060215300000000 ] - [ -0.0001722100000000, -0.0003817800000000, 0.0060656600000000 ] - [ -0.0002445300000000, 0.0003400300000000, 0.0060656600000000 ] - [ -0.0001561000000000, 0.0003995500000000, 0.0060215300000000 ] - [ -0.0002679700000000, -0.0003349600000000, 0.0060215300000000 ] - [ 0.0004167400000000, 0.0000417500000000, 0.0060656600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074344700000000 ] - [ -0.0068661300000000, -0.0120876500000000, 0.0082181600000000 ] - [ -0.0000042900000000, -0.0003723600000000, 0.0063236200000000 ] - [ -0.0003203300000000, 0.0001898900000000, 0.0063236200000000 ] - [ 0.0139012800000000, 0.0000975800000000, 0.0082181600000000 ] - [ -0.0070351500000000, 0.0119900700000000, 0.0082181600000000 ] - [ 0.0003246100000000, 0.0001824700000000, 0.0063236200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019658300000000 ] - [ -0.0013873600000000, 0.0000431000000000, -0.0043299300000000 ] - [ -0.0003810900000000, 0.0013212900000000, -0.0030426900000000 ] - [ 0.0001416200000000, 0.0001472800000000, -0.0021300500000000 ] - [ -0.0012447800000000, -0.0045534600000000, 0.0189567100000000 ] - [ -0.0033210300000000, 0.0033547400000000, 0.0189567100000000 ] - [ 0.0000567400000000, -0.0001962900000000, -0.0021300500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0155965400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021163100000000 ] - [ -0.0009537300000000, -0.0009906800000000, -0.0030426900000000 ] - [ 0.0006563600000000, -0.0012230400000000, -0.0043299300000000 ] - [ 0.0007310000000000, 0.0011799400000000, -0.0043299300000000 ] - [ 0.0013348200000000, -0.0003306200000000, -0.0030426900000000 ] - [ -0.0001983600000000, 0.0000490100000000, -0.0021300500000000 ] - [ 0.0045658000000000, 0.0011987200000000, 0.0189567100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026582700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019157600000000 ] - [ -0.0013668600000000, 0.0000224000000000, -0.0043389800000000 ] - [ 0.0000306600000000, 0.0000015200000000, -0.0027279200000000 ] - [ 0.0000843000000000, -0.0000633500000000, -0.0027832500000000 ] - [ 0.0007386000000000, 0.0012023800000000, -0.0044044600000000 ] - [ 0.0006720000000000, -0.0012408400000000, -0.0044044600000000 ] - [ -0.0000970100000000, -0.0000413300000000, -0.0027832500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020757900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019066700000000 ] - [ -0.0000166500000000, 0.0000257900000000, -0.0027279200000000 ] - [ 0.0006640300000000, -0.0011949300000000, -0.0043389800000000 ] - [ 0.0007028300000000, 0.0011725300000000, -0.0043389800000000 ] - [ -0.0000140100000000, -0.0000273100000000, -0.0027279200000000 ] - [ 0.0000127100000000, 0.0001046800000000, -0.0027832500000000 ] - [ -0.0014105900000000, 0.0000384500000000, -0.0044044600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019915400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0102053200000000 ] - [ 0.0035508400000000, -0.0020197700000000, 0.0191122300000000 ] - [ -0.0000304700000000, 0.0003806200000000, -0.0022826200000000 ] - [ -0.0004175100000000, -0.0010821200000000, -0.0030134300000000 ] - [ 0.0007408500000000, 0.0012102500000000, -0.0044257800000000 ] - [ 0.0006776800000000, -0.0012467200000000, -0.0044257800000000 ] - [ -0.0007283900000000, 0.0009026400000000, -0.0030134300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020354100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028823400000000 ] - [ -0.0003143900000000, -0.0002166900000000, -0.0022826200000000 ] - [ -0.0000262500000000, 0.0040850000000000, 0.0191122300000000 ] - [ -0.0035245900000000, -0.0020652300000000, 0.0191122300000000 ] - [ 0.0003448600000000, -0.0001639300000000, -0.0022826200000000 ] - [ 0.0011459000000000, 0.0001794900000000, -0.0030134300000000 ] - [ -0.0014185400000000, 0.0000364700000000, -0.0044257800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020437800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1095114100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034948100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034569400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034823600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034543400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0219588400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0493246200000000 ] - [ -0.0005901400000000, 0.0000982800000000, -0.0064902800000000 ] - [ -0.0135607700000000, 0.0000919000000000, -0.0078544300000000 ] - [ 0.0068599700000000, 0.0116980200000000, -0.0078544300000000 ] - [ 0.0002099500000000, -0.0005602200000000, -0.0064902800000000 ] - [ 0.0003801900000000, 0.0004619400000000, -0.0064902800000000 ] - [ 0.0067008000000000, -0.0117899200000000, -0.0078544300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074104500000000 ] - [ -0.0004186400000000, -0.0000449900000000, -0.0060579300000000 ] - [ 0.0002694400000000, 0.0003324600000000, -0.0060126300000000 ] - [ 0.0001531900000000, -0.0003995700000000, -0.0060126300000000 ] - [ 0.0002482800000000, -0.0003400600000000, -0.0060579300000000 ] - [ 0.0001703500000000, 0.0003850500000000, -0.0060579300000000 ] - [ -0.0004226400000000, 0.0000671200000000, -0.0060126300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0074249100000000 ] - [ 0.0069599200000000, 0.0121409300000000, -0.0083690400000000 ] - [ 0.0001013400000000, 0.0003245200000000, -0.0062701900000000 ] - [ 0.0002303700000000, -0.0002500200000000, -0.0062701900000000 ] - [ -0.0139943100000000, -0.0000430000000000, -0.0083690400000000 ] - [ 0.0070343900000000, -0.0120979300000000, -0.0083690400000000 ] - [ -0.0003317100000000, -0.0000745000000000, -0.0062701900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020317300000000 ] - [ 0.0014356200000000, -0.0000555700000000, 0.0044028900000000 ] - [ 0.0004008400000000, -0.0014178600000000, 0.0030856700000000 ] - [ -0.0000413700000000, -0.0001808700000000, 0.0020847400000000 ] - [ 0.0013918600000000, 0.0045842300000000, -0.0188581700000000 ] - [ 0.0032741300000000, -0.0034975000000000, -0.0188581700000000 ] - [ -0.0001359500000000, 0.0001262600000000, 0.0020847400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0145097300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022961000000000 ] - [ 0.0010274800000000, 0.0010560700000000, 0.0030856700000000 ] - [ -0.0006696900000000, 0.0012710600000000, 0.0044028900000000 ] - [ -0.0007659300000000, -0.0012155000000000, 0.0044028900000000 ] - [ -0.0014283300000000, 0.0003617900000000, 0.0030856700000000 ] - [ 0.0001773200000000, 0.0000546000000000, 0.0020847400000000 ] - [ -0.0046659900000000, -0.0010867300000000, -0.0188581700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026929900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019816400000000 ] - [ 0.0014115600000000, -0.0000350200000000, 0.0044010300000000 ] - [ -0.0000134500000000, -0.0001040400000000, 0.0027782500000000 ] - [ 0.0000141600000000, 0.0000272200000000, 0.0027230000000000 ] - [ -0.0007029100000000, -0.0011648300000000, 0.0043285100000000 ] - [ -0.0006573200000000, 0.0011911500000000, 0.0043285100000000 ] - [ 0.0000165000000000, -0.0000258800000000, 0.0027230000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019029200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020800700000000 ] - [ 0.0000968200000000, 0.0000403700000000, 0.0027782500000000 ] - [ -0.0006754500000000, 0.0012399600000000, 0.0044010300000000 ] - [ -0.0007361100000000, -0.0012049400000000, 0.0044010300000000 ] - [ -0.0000833700000000, 0.0000636700000000, 0.0027782500000000 ] - [ -0.0000306600000000, -0.0000013500000000, 0.0027230000000000 ] - [ 0.0013602300000000, -0.0000263200000000, 0.0043285100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019239900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0111977900000000 ] - [ -0.0034237000000000, 0.0021323500000000, -0.0192018900000000 ] - [ 0.0000513000000000, -0.0004844400000000, 0.0023305800000000 ] - [ 0.0005195600000000, 0.0010562300000000, 0.0029688200000000 ] - [ -0.0007061000000000, -0.0011734200000000, 0.0043498100000000 ] - [ -0.0006631600000000, 0.0011982100000000, 0.0043498100000000 ] - [ 0.0006549400000000, -0.0009780700000000, 0.0029688200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018531100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027324800000000 ] - [ 0.0003938800000000, 0.0002866500000000, 0.0023305800000000 ] - [ -0.0001348200000000, -0.0040311900000000, -0.0192018900000000 ] - [ 0.0035585200000000, 0.0018988400000000, -0.0192018900000000 ] - [ -0.0004451900000000, 0.0001977900000000, 0.0023305800000000 ] - [ -0.0011745000000000, -0.0000781600000000, 0.0029688200000000 ] - [ 0.0013692600000000, -0.0000247900000000, 0.0043498100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019761700000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000154921, 0.0000000000000000 ] forces: - [ 0.0307995000000000, -0.0001050200000000, 0.0000054000000000 ] - [ 0.0000077000000000, -0.0000113200000000, -0.0000066600000000 ] - [ -0.0000471900000000, -0.0000087400000000, 0.0000067000000000 ] - [ -0.0000472100000000, -0.0000086700000000, -0.0000045400000000 ] - [ 0.0000080400000000, -0.0000116700000000, 0.0000094800000000 ] - [ 0.0307995100000000, 0.0003307700000000, -0.0000110400000000 ] - [ -0.1942768800000000, -0.0000013900000000, -0.0000369500000000 ] - [ -0.0007796900000000, 0.0015082600000000, 0.0000088600000000 ] - [ 0.0022545200000000, 0.0091565500000000, -0.0208928400000000 ] - [ 0.0028432100000000, -0.0096839600000000, -0.0224069100000000 ] - [ 0.0022054200000000, -0.0002081600000000, -0.0009538600000000 ] - [ -0.0009184300000000, -0.0018599800000000, 0.0008811600000000 ] - [ 0.0188691500000000, 0.0004015600000000, 0.0434457200000000 ] - [ 0.0000955800000000, 0.0000008700000000, -0.0000002300000000 ] - [ 0.0000025000000000, -0.0000510900000000, -0.0000146600000000 ] - [ 0.0000490300000000, -0.0000285900000000, 0.0000230300000000 ] - [ -0.0000470700000000, -0.0000311200000000, 0.0000225800000000 ] - [ 0.0000479800000000, 0.0000328000000000, -0.0000158500000000 ] - [ -0.0000458500000000, 0.0000256500000000, -0.0000140400000000 ] - [ -0.0000036700000000, 0.0000521800000000, 0.0000235800000000 ] - [ 0.0000945600000000, -0.0000001900000000, 0.0000048400000000 ] - [ 0.0187686200000000, 0.0003088400000000, 0.0431249500000000 ] - [ -0.0008239600000000, -0.0019141000000000, 0.0009215600000000 ] - [ 0.0021120800000000, -0.0002710700000000, -0.0009056900000000 ] - [ 0.0029195800000000, -0.0095871900000000, -0.0224092100000000 ] - [ 0.0021378600000000, 0.0091690900000000, -0.0208870400000000 ] - [ -0.0007867200000000, 0.0016130900000000, 0.0000519100000000 ] - [ 0.0004475000000000, -0.0000668900000000, 0.0000333700000000 ] - [ -0.0000027300000000, -0.0001637100000000, -0.0001042300000000 ] - [ 0.0025541200000000, -0.0037002200000000, -0.0011818300000000 ] - [ 0.0008112900000000, -0.0002319800000000, 0.0027572000000000 ] - [ 0.0156808700000000, 0.0039798500000000, 0.0018926700000000 ] - [ 0.0158869600000000, -0.0041422100000000, 0.0019246500000000 ] - [ -0.0000990400000000, -0.0000321100000000, 0.0030082700000000 ] - [ -0.0062010400000000, 0.0099845400000000, -0.0001050400000000 ] - [ -0.0002938400000000, 0.0003942600000000, 0.0000874800000000 ] - [ -0.0050805800000000, 0.0004274200000000, 0.0033693300000000 ] - [ -0.0002379900000000, 0.0001027700000000, 0.0002454400000000 ] - [ 0.0000569000000000, 0.0001177000000000, -0.0000274400000000 ] - [ 0.0021651100000000, 0.0050224100000000, -0.0020969300000000 ] - [ 0.0001543400000000, -0.0007631400000000, -0.0058335700000000 ] - [ 0.0243055700000000, 0.0001473600000000, -0.0027291900000000 ] - [ -0.0071780400000000, -0.0104277100000000, -0.0000486500000000 ] - [ -0.0000005500000000, -0.0000010600000000, 0.0000331100000000 ] - [ 0.0000121400000000, -0.0000062600000000, 0.0000309700000000 ] - [ 0.0000088100000000, -0.0000503800000000, 0.0000248700000000 ] - [ 0.0000480700000000, -0.0000190300000000, -0.0000305200000000 ] - [ 0.0000088700000000, 0.0000168500000000, -0.0000412500000000 ] - [ -0.0000012900000000, -0.0000230300000000, -0.0000338600000000 ] - [ -0.0000402800000000, -0.0000345900000000, -0.0000292400000000 ] - [ 0.0000020700000000, 0.0000021600000000, -0.0000881000000000 ] - [ -0.0000007700000000, -0.0000028300000000, 0.0000868500000000 ] - [ 0.0000397000000000, 0.0000330700000000, 0.0000269300000000 ] - [ -0.0000149200000000, 0.0000247200000000, 0.0000365400000000 ] - [ -0.0000251500000000, -0.0000168900000000, 0.0000283200000000 ] - [ -0.0000487400000000, 0.0000193600000000, 0.0000255900000000 ] - [ -0.0000097400000000, 0.0000511700000000, -0.0000313000000000 ] - [ -0.0000369100000000, 0.0000067700000000, -0.0000396600000000 ] - [ 0.0000003000000000, 0.0000017800000000, -0.0000337600000000 ] - [ -0.0071632200000000, -0.0103855400000000, 0.0000493200000000 ] - [ 0.0219840200000000, 0.0000887100000000, -0.0043936000000000 ] - [ 0.0001752700000000, -0.0008692800000000, -0.0057915100000000 ] - [ 0.0022566000000000, 0.0049767300000000, -0.0021486900000000 ] - [ 0.0000915500000000, 0.0001533200000000, -0.0001022100000000 ] - [ -0.0002226700000000, 0.0000529000000000, 0.0001681400000000 ] - [ -0.0051425800000000, 0.0003554700000000, 0.0033036900000000 ] - [ -0.0002910100000000, 0.0003990000000000, -0.0000900300000000 ] - [ -0.0061845500000000, 0.0099384200000000, 0.0001087100000000 ] - [ -0.0000227000000000, 0.0000357300000000, 0.0030557700000000 ] - [ 0.0160090400000000, -0.0044756300000000, 0.0016679400000000 ] - [ 0.0157293200000000, 0.0042636900000000, 0.0016883000000000 ] - [ 0.0007086300000000, -0.0001924700000000, 0.0028095200000000 ] - [ 0.0025284300000000, -0.0035923700000000, -0.0012382300000000 ] - [ -0.0000536400000000, -0.0001514600000000, -0.0001808500000000 ] - [ 0.0004483200000000, -0.0000647800000000, -0.0000335800000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0493251600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074040600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074364300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074242700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0074206500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0493396500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2020214400000000 ] - [ 0.0009652000000000, 0.0001226800000000, 0.0130348100000000 ] - [ -0.0039722300000000, -0.0067012600000000, 0.0171670200000000 ] - [ -0.0038173400000000, 0.0067906800000000, 0.0171670200000000 ] - [ -0.0005888500000000, 0.0007745500000000, 0.0130348100000000 ] - [ -0.0003763600000000, -0.0008972300000000, 0.0130348100000000 ] - [ 0.0077895800000000, -0.0000894200000000, 0.0171670200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0158870100000000 ] - [ 0.0009025900000000, -0.0000752700000000, 0.0128893700000000 ] - [ -0.0004185600000000, -0.0007954000000000, 0.0129381200000000 ] - [ -0.0004795600000000, 0.0007601800000000, 0.0129381200000000 ] - [ -0.0003861100000000, 0.0008193000000000, 0.0128893700000000 ] - [ -0.0005164800000000, -0.0007440300000000, 0.0128893700000000 ] - [ 0.0008981200000000, 0.0000352200000000, 0.0129381200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0158906000000000 ] - [ 0.0077270300000000, -0.0002002400000000, 0.0171347600000000 ] - [ -0.0002806300000000, -0.0009481600000000, 0.0130910300000000 ] - [ -0.0006808100000000, 0.0007171100000000, 0.0130910300000000 ] - [ -0.0036901100000000, 0.0067919300000000, 0.0171347600000000 ] - [ -0.0040369300000000, -0.0065916900000000, 0.0171347600000000 ] - [ 0.0009614400000000, 0.0002310500000000, 0.0130910300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041499000000000 ] - [ -0.0029676600000000, 0.0000461500000000, -0.0093345000000000 ] - [ -0.0002071800000000, -0.0010673300000000, -0.0063974600000000 ] - [ 0.0001727200000000, 0.0000266000000000, -0.0058499400000000 ] - [ -0.0086159600000000, -0.0158197400000000, 0.0379797300000000 ] - [ -0.0093923200000000, 0.0153715100000000, 0.0379797300000000 ] - [ -0.0000633300000000, -0.0001628800000000, -0.0058499400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028264000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040125700000000 ] - [ 0.0010279200000000, 0.0003542500000000, -0.0063974600000000 ] - [ 0.0014438600000000, -0.0025931500000000, -0.0093345000000000 ] - [ 0.0015238000000000, 0.0025470000000000, -0.0093345000000000 ] - [ -0.0008207500000000, 0.0007130800000000, -0.0063974600000000 ] - [ -0.0001094000000000, 0.0001362800000000, -0.0058499400000000 ] - [ 0.0180082700000000, 0.0004482300000000, 0.0379797300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015669800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041314800000000 ] - [ -0.0029497700000000, 0.0000560200000000, -0.0093094700000000 ] - [ 0.0000549700000000, 0.0000612400000000, -0.0058585200000000 ] - [ 0.0001240200000000, -0.0001147300000000, -0.0059144100000000 ] - [ 0.0015579400000000, 0.0025612700000000, -0.0093792000000000 ] - [ 0.0014391500000000, -0.0026298500000000, -0.0093792000000000 ] - [ -0.0001613700000000, -0.0000500400000000, -0.0059144100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043488200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041711200000000 ] - [ -0.0000805200000000, 0.0000169900000000, -0.0058585200000000 ] - [ 0.0014263700000000, -0.0025825900000000, -0.0093094700000000 ] - [ 0.0015234000000000, 0.0025265700000000, -0.0093094700000000 ] - [ 0.0000255500000000, -0.0000782300000000, -0.0058585200000000 ] - [ 0.0000373500000000, 0.0001647700000000, -0.0059144100000000 ] - [ -0.0029970900000000, 0.0000685800000000, -0.0093792000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042004700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015903100000000 ] - [ 0.0167856400000000, 0.0004156600000000, 0.0373854400000000 ] - [ -0.0000948200000000, 0.0000335300000000, -0.0057967300000000 ] - [ -0.0007097200000000, 0.0006643900000000, -0.0064667100000000 ] - [ 0.0015590000000000, 0.0025836000000000, -0.0094097600000000 ] - [ 0.0014579600000000, -0.0026419300000000, -0.0094097600000000 ] - [ 0.0009302400000000, 0.0002824400000000, -0.0064667100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041948200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029572600000000 ] - [ 0.0000183800000000, -0.0000988800000000, -0.0057967300000000 ] - [ -0.0087527900000000, 0.0143289600000000, 0.0373854400000000 ] - [ -0.0080328500000000, -0.0147446200000000, 0.0373854400000000 ] - [ 0.0000764500000000, 0.0000653600000000, -0.0057967300000000 ] - [ -0.0002205200000000, -0.0009468300000000, -0.0064667100000000 ] - [ -0.0030169600000000, 0.0000583300000000, -0.0094097600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042192700000000 ]- atom: 8 displacement: [ 0.0100000000000000, 0.0000000000154921, 0.0000000000000000 ] forces: - [ -0.0001726200000000, -0.0003763800000000, 0.0005922600000000 ] - [ -0.0029699200000000, -0.0005164800000000, -0.0067658000000000 ] - [ -0.0030073200000000, 0.0003802900000000, -0.0069158800000000 ] - [ 0.0000003700000000, 0.0000001100000000, 0.0004069100000000 ] - [ 0.0000003800000000, -0.0000001200000000, 0.0004221600000000 ] - [ 0.0003708900000000, -0.0001423300000000, 0.0003110700000000 ] - [ -0.0007810600000000, 0.0019349300000000, 0.0009424000000000 ] - [ -0.1455500100000000, -0.0159340200000000, 0.0026777700000000 ] - [ -0.0022864100000000, 0.0046062500000000, -0.0215627200000000 ] - [ 0.0056419200000000, -0.0000942500000000, 0.0326040300000000 ] - [ 0.0289909900000000, 0.0189905100000000, 0.0066818000000000 ] - [ 0.0235222700000000, -0.0158202800000000, 0.0032085400000000 ] - [ -0.0021876300000000, -0.0024627500000000, -0.0154947300000000 ] - [ 0.0186968900000000, 0.0004339700000000, 0.0077645900000000 ] - [ 0.0000663000000000, -0.0000576800000000, 0.0006991400000000 ] - [ -0.0001062800000000, -0.0003060500000000, 0.0011139600000000 ] - [ -0.0001955600000000, 0.0002488200000000, 0.0011677500000000 ] - [ -0.0000048100000000, 0.0000678400000000, 0.0007017900000000 ] - [ -0.0000573300000000, 0.0000000700000000, 0.0006881100000000 ] - [ 0.0000362800000000, 0.0000528800000000, 0.0005971000000000 ] - [ -0.0000007300000000, -0.0000011800000000, 0.0008873700000000 ] - [ 0.0000679400000000, -0.0000748800000000, 0.0007102800000000 ] - [ 0.0000250700000000, -0.0000656900000000, 0.0007404400000000 ] - [ -0.0000738500000000, 0.0000086500000000, 0.0007388500000000 ] - [ 0.0000475000000000, 0.0000639800000000, 0.0006782800000000 ] - [ -0.0000987500000000, -0.0000097000000000, 0.0006985100000000 ] - [ 0.0000480100000000, 0.0000527600000000, 0.0007392600000000 ] - [ 0.0153757900000000, 0.0063334200000000, -0.0065212700000000 ] - [ 0.0203354800000000, -0.0010780500000000, 0.0191820800000000 ] - [ 0.0176464100000000, -0.0006066900000000, -0.0099114200000000 ] - [ 0.0234012300000000, 0.0023084600000000, -0.0024261400000000 ] - [ -0.0007045900000000, -0.0015263800000000, 0.0025936100000000 ] - [ 0.0007027000000000, -0.0024582500000000, -0.0050049300000000 ] - [ -0.0043787500000000, 0.0032333400000000, -0.0083270700000000 ] - [ 0.0014882600000000, 0.0017568300000000, -0.0011371800000000 ] - [ 0.0190879900000000, -0.0043999800000000, -0.0069417000000000 ] - [ -0.0030210600000000, -0.0071789500000000, -0.0007937900000000 ] - [ -0.0069881800000000, 0.0033932300000000, 0.0056345700000000 ] - [ -0.0066292900000000, -0.0041978400000000, 0.0066308700000000 ] - [ -0.0028097400000000, 0.0043439400000000, -0.0006363700000000 ] - [ 0.0092677900000000, 0.0103148300000000, 0.0031204700000000 ] - [ 0.0014736700000000, -0.0004750600000000, 0.0016504400000000 ] - [ -0.0018988100000000, -0.0000229600000000, 0.0004889000000000 ] - [ -0.0000058900000000, 0.0000016000000000, -0.0001957900000000 ] - [ -0.0001421400000000, -0.0000023100000000, -0.0004854200000000 ] - [ -0.0000342000000000, -0.0000408100000000, -0.0003281900000000 ] - [ 0.0000295600000000, -0.0000193400000000, -0.0003845800000000 ] - [ -0.0004066500000000, 0.0006186800000000, -0.0014606200000000 ] - [ -0.0003777600000000, -0.0007917600000000, -0.0015334900000000 ] - [ -0.0000555400000000, -0.0000318100000000, -0.0004139400000000 ] - [ 0.0000893800000000, -0.0000929900000000, 0.0002285400000000 ] - [ -0.0000009500000000, -0.0000081000000000, -0.0001358500000000 ] - [ 0.0001297100000000, 0.0000453600000000, -0.0003417300000000 ] - [ 0.0000752000000000, -0.0001206400000000, -0.0004865800000000 ] - [ 0.0000676600000000, 0.0001239200000000, -0.0004860300000000 ] - [ -0.0001098900000000, -0.0000161700000000, -0.0003179700000000 ] - [ -0.0000229800000000, 0.0000574700000000, -0.0003201300000000 ] - [ -0.0018820700000000, -0.0000399300000000, -0.0001853600000000 ] - [ 0.0000924800000000, 0.0000893500000000, 0.0001905500000000 ] - [ -0.0000111300000000, -0.0000004000000000, -0.0002346000000000 ] - [ -0.0000308100000000, -0.0001272100000000, -0.0004771500000000 ] - [ 0.0000121400000000, -0.0000460200000000, -0.0002934900000000 ] - [ 0.0000507100000000, -0.0000242200000000, -0.0003553500000000 ] - [ 0.0001038700000000, 0.0001599700000000, -0.0005592300000000 ] - [ 0.0000888500000000, -0.0001699900000000, -0.0005590200000000 ] - [ -0.0000489700000000, -0.0000343200000000, -0.0003548000000000 ] - [ 0.0000009800000000, 0.0000015300000000, -0.0003291900000000 ] - [ 0.0000001600000000, 0.0000096900000000, -0.0001107800000000 ] - [ 0.0000344100000000, 0.0000328700000000, -0.0003077100000000 ] - [ 0.0000985300000000, -0.0002856300000000, -0.0004870800000000 ] - [ 0.0001189200000000, -0.0000833200000000, -0.0004323200000000 ] - [ -0.0000414200000000, 0.0000110000000000, -0.0002926000000000 ] - [ -0.0000027400000000, 0.0000538600000000, -0.0003577700000000 ] - [ -0.0001917300000000, 0.0000095700000000, -0.0005594600000000 ] - [ 0.0000008900000000, 0.0000009500000000, -0.0002672000000000 ]- atom: 8 displacement: [ -0.0100000000000000, -0.0000000000154921, 0.0000000000000000 ] forces: - [ 0.0001724600000000, 0.0003758800000000, -0.0005935400000000 ] - [ 0.0030035400000000, 0.0004856400000000, 0.0067276300000000 ] - [ 0.0030400900000000, -0.0003500400000000, 0.0069098400000000 ] - [ 0.0000001000000000, -0.0000003000000000, -0.0004328000000000 ] - [ -0.0000004300000000, -0.0000001100000000, -0.0004199100000000 ] - [ -0.0003728800000000, 0.0001426100000000, -0.0003459100000000 ] - [ 0.0007844500000000, -0.0019410800000000, -0.0009852200000000 ] - [ 0.1481461300000000, 0.0152168900000000, -0.0028030900000000 ] - [ 0.0022687500000000, -0.0046550800000000, 0.0214858400000000 ] - [ -0.0056344600000000, 0.0000255100000000, -0.0329050500000000 ] - [ -0.0289552800000000, -0.0193584900000000, -0.0065153300000000 ] - [ -0.0236618100000000, 0.0163152000000000, -0.0030139300000000 ] - [ 0.0021048300000000, 0.0025693300000000, 0.0154278500000000 ] - [ -0.0189417100000000, -0.0004343700000000, -0.0077510300000000 ] - [ -0.0000616100000000, -0.0000453100000000, -0.0007584100000000 ] - [ 0.0002040100000000, 0.0002555500000000, -0.0011045900000000 ] - [ 0.0001029200000000, -0.0003190800000000, -0.0011588500000000 ] - [ 0.0001005800000000, -0.0000044800000000, -0.0007599200000000 ] - [ -0.0000359100000000, 0.0000523700000000, -0.0007442900000000 ] - [ -0.0000400300000000, 0.0000542900000000, -0.0005676400000000 ] - [ 0.0000001800000000, -0.0000001400000000, -0.0009132200000000 ] - [ -0.0000606400000000, -0.0000292200000000, -0.0007863600000000 ] - [ 0.0000766500000000, 0.0000153800000000, -0.0007214100000000 ] - [ -0.0000234600000000, -0.0000728700000000, -0.0007191900000000 ] - [ 0.0000494000000000, 0.0000001400000000, -0.0007529900000000 ] - [ 0.0000036500000000, 0.0000633700000000, -0.0007750200000000 ] - [ -0.0000595300000000, 0.0000512700000000, -0.0007204400000000 ] - [ -0.0159164300000000, -0.0070872300000000, 0.0067877100000000 ] - [ -0.0204040200000000, 0.0010833600000000, -0.0184791600000000 ] - [ -0.0178866900000000, 0.0005560400000000, 0.0101292500000000 ] - [ -0.0227467700000000, -0.0014939500000000, 0.0020444800000000 ] - [ 0.0007347100000000, 0.0015481400000000, -0.0026349000000000 ] - [ -0.0007086700000000, 0.0024319200000000, 0.0049790800000000 ] - [ 0.0024027100000000, -0.0032612100000000, 0.0079257900000000 ] - [ -0.0015035400000000, -0.0017286300000000, 0.0009579800000000 ] - [ -0.0195940300000000, 0.0051924300000000, 0.0072974000000000 ] - [ 0.0031007000000000, 0.0072934500000000, 0.0008723100000000 ] - [ 0.0070020500000000, -0.0033017900000000, -0.0056527500000000 ] - [ 0.0066303800000000, 0.0041298700000000, -0.0066618600000000 ] - [ 0.0027189300000000, -0.0043460100000000, 0.0007191300000000 ] - [ -0.0088197700000000, -0.0106577000000000, -0.0033926300000000 ] - [ -0.0015095200000000, 0.0004850100000000, -0.0016959400000000 ] - [ 0.0018994000000000, 0.0000192000000000, -0.0005479500000000 ] - [ 0.0000045200000000, -0.0000039000000000, 0.0002728200000000 ] - [ 0.0001964500000000, -0.0000110000000000, 0.0005722400000000 ] - [ 0.0000531800000000, -0.0000623900000000, 0.0003935700000000 ] - [ 0.0000679400000000, -0.0000186300000000, 0.0003380300000000 ] - [ 0.0004573300000000, -0.0005951900000000, 0.0014129700000000 ] - [ 0.0004085800000000, 0.0007555600000000, 0.0014877800000000 ] - [ -0.0000246000000000, -0.0000372300000000, 0.0003674000000000 ] - [ -0.0000872300000000, 0.0001007000000000, -0.0003968200000000 ] - [ -0.0000012500000000, 0.0000031400000000, 0.0003212200000000 ] - [ -0.0000500700000000, 0.0000221600000000, 0.0004072200000000 ] - [ -0.0000915100000000, 0.0001737000000000, 0.0005736200000000 ] - [ -0.0001051700000000, -0.0001622500000000, 0.0005721700000000 ] - [ 0.0000133200000000, 0.0000572100000000, 0.0003827300000000 ] - [ 0.0000037000000000, 0.0000452800000000, 0.0002698400000000 ] - [ 0.0018229600000000, 0.0000539300000000, 0.0001035100000000 ] - [ -0.0000941900000000, -0.0000895400000000, -0.0002502200000000 ] - [ 0.0000089600000000, -0.0000010300000000, 0.0003126300000000 ] - [ 0.0000896800000000, 0.0001160900000000, 0.0005780000000000 ] - [ 0.0000058600000000, -0.0000565200000000, 0.0003627000000000 ] - [ 0.0000463500000000, -0.0000141300000000, 0.0003131400000000 ] - [ -0.0000719600000000, -0.0001285800000000, 0.0005024300000000 ] - [ -0.0000750600000000, 0.0001252800000000, 0.0005016200000000 ] - [ -0.0000312500000000, -0.0000342800000000, 0.0003124100000000 ] - [ 0.0000021100000000, 0.0000034100000000, 0.0001555500000000 ] - [ -0.0000033400000000, -0.0000146000000000, 0.0003039900000000 ] - [ 0.0000456800000000, 0.0000350900000000, 0.0003759800000000 ] - [ -0.0001185400000000, 0.0003429400000000, 0.0005873000000000 ] - [ -0.0001581400000000, 0.0000401800000000, 0.0005305500000000 ] - [ -0.0000558900000000, 0.0000277200000000, 0.0003611800000000 ] - [ -0.0000156700000000, 0.0000484200000000, 0.0003147800000000 ] - [ 0.0001464600000000, 0.0000024700000000, 0.0005014800000000 ] - [ 0.0000013500000000, 0.0000002100000000, 0.0002072400000000 ]- atom: 8 displacement: [ -0.0050000000009504, 0.0086602540372957, 0.0000000000000000 ] forces: - [ -0.0002116300000000, 0.0002663500000000, -0.0004223600000000 ] - [ 0.0006398900000000, 0.0021848900000000, 0.0137775900000000 ] - [ 0.0021372100000000, 0.0014932000000000, -0.0070217300000000 ] - [ 0.0000002200000000, -0.0000003700000000, -0.0002255600000000 ] - [ -0.0000002600000000, -0.0000000400000000, -0.0002092600000000 ] - [ -0.0002386200000000, -0.0002815900000000, -0.0000607000000000 ] - [ 0.0017336100000000, -0.0000019200000000, -0.0003312400000000 ] - [ 0.0614336500000000, -0.1691334700000000, 0.0086053100000000 ] - [ 0.0046782600000000, 0.0004196800000000, -0.0147385400000000 ] - [ -0.0023584600000000, -0.0040686500000000, -0.0178699000000000 ] - [ 0.0086195200000000, 0.0321742600000000, -0.0025786400000000 ] - [ -0.0322712400000000, 0.0541889700000000, -0.0015385000000000 ] - [ -0.0011499200000000, 0.0065734500000000, 0.0258415000000000 ] - [ -0.0092193800000000, -0.0027055600000000, -0.0040268500000000 ] - [ -0.0000481200000000, -0.0000229300000000, -0.0004102500000000 ] - [ -0.0003721600000000, 0.0004144700000000, -0.0005260600000000 ] - [ 0.0005303100000000, 0.0001171900000000, -0.0005389900000000 ] - [ 0.0000693300000000, -0.0000142400000000, -0.0004084000000000 ] - [ -0.0000174800000000, 0.0000395200000000, -0.0003946800000000 ] - [ -0.0000226700000000, -0.0004581900000000, -0.0002090600000000 ] - [ -0.0000001500000000, 0.0000017100000000, -0.0004622100000000 ] - [ -0.0000323800000000, -0.0000148900000000, -0.0004159100000000 ] - [ 0.0000606700000000, -0.0000066500000000, -0.0003564000000000 ] - [ -0.0000340200000000, -0.0000526500000000, -0.0003539100000000 ] - [ 0.0000285200000000, 0.0000094100000000, -0.0003923500000000 ] - [ -0.0000187500000000, 0.0000144100000000, -0.0003863500000000 ] - [ -0.0000310400000000, 0.0000535800000000, -0.0003558100000000 ] - [ 0.0030669000000000, 0.0282610200000000, -0.0132323300000000 ] - [ -0.0118184900000000, 0.0138373200000000, -0.0121242300000000 ] - [ -0.0084263700000000, 0.0127916900000000, 0.0104228000000000 ] - [ -0.0120886900000000, 0.0034297900000000, 0.0019436400000000 ] - [ -0.0010137700000000, -0.0007962100000000, 0.0019590700000000 ] - [ -0.0005086500000000, 0.0012114000000000, 0.0021171500000000 ] - [ 0.0007760800000000, 0.0113771600000000, 0.0035847000000000 ] - [ 0.0004534400000000, -0.0015997500000000, 0.0016363200000000 ] - [ -0.0182258100000000, 0.0320515400000000, 0.0200787800000000 ] - [ 0.0037174600000000, -0.0000191400000000, -0.0004554400000000 ] - [ -0.0008607000000000, -0.0039609600000000, -0.0009875000000000 ] - [ 0.0068866300000000, -0.0012140300000000, -0.0045231200000000 ] - [ -0.0029226000000000, -0.0072866400000000, 0.0014698500000000 ] - [ 0.0083009800000000, -0.0123366400000000, -0.0078870600000000 ] - [ -0.0024010300000000, 0.0000939500000000, -0.0041459600000000 ] - [ 0.0005474700000000, 0.0021518100000000, -0.0004114500000000 ] - [ 0.0000024400000000, -0.0000030400000000, 0.0001545600000000 ] - [ 0.0001135700000000, -0.0000104900000000, 0.0003071100000000 ] - [ 0.0000811300000000, -0.0001234600000000, 0.0002077600000000 ] - [ 0.0000768900000000, -0.0000329000000000, 0.0001530500000000 ] - [ 0.0009178700000000, -0.0004664800000000, 0.0006163000000000 ] - [ -0.0006039000000000, 0.0002072000000000, 0.0008068200000000 ] - [ -0.0000587200000000, -0.0000425500000000, 0.0001659400000000 ] - [ -0.0000000100000000, 0.0000452800000000, 0.0008889200000000 ] - [ -0.0000022900000000, 0.0000013900000000, 0.0002268100000000 ] - [ 0.0000151000000000, 0.0001123200000000, 0.0002125300000000 ] - [ -0.0000498900000000, 0.0001015300000000, 0.0003074000000000 ] - [ -0.0000631400000000, -0.0000906400000000, 0.0003061000000000 ] - [ -0.0000864400000000, 0.0000220000000000, 0.0001919600000000 ] - [ 0.0000018500000000, 0.0000683500000000, 0.0000961200000000 ] - [ 0.0007803400000000, 0.0010862100000000, -0.0001151500000000 ] - [ -0.0000850100000000, -0.0000668700000000, -0.0011189100000000 ] - [ 0.0000037400000000, 0.0000071000000000, 0.0002342300000000 ] - [ -0.0000835100000000, -0.0000418300000000, 0.0002714700000000 ] - [ 0.0000065900000000, -0.0000576000000000, 0.0001932200000000 ] - [ 0.0000465700000000, -0.0000144700000000, 0.0001461900000000 ] - [ -0.0000281600000000, -0.0000565900000000, 0.0002387600000000 ] - [ -0.0000343300000000, 0.0000516600000000, 0.0002376800000000 ] - [ -0.0000341100000000, -0.0000383700000000, 0.0001453500000000 ] - [ 0.0000013000000000, 0.0000029900000000, 0.0000353700000000 ] - [ 0.0000061400000000, -0.0000095900000000, 0.0001843900000000 ] - [ 0.0000423300000000, 0.0000344600000000, 0.0002042800000000 ] - [ -0.0001338100000000, 0.0001045800000000, 0.0003055600000000 ] - [ -0.0002161700000000, -0.0000505200000000, 0.0002807500000000 ] - [ -0.0000531200000000, 0.0000232500000000, 0.0002047000000000 ] - [ -0.0000145500000000, 0.0000507500000000, 0.0001462800000000 ] - [ 0.0000622100000000, 0.0000035600000000, 0.0002380400000000 ] - [ 0.0000013200000000, 0.0000004900000000, 0.0000904600000000 ]- atom: 8 displacement: [ 0.0050000000009504, -0.0086602540372957, 0.0000000000000000 ] forces: - [ 0.0002150900000000, -0.0002708300000000, 0.0004318100000000 ] - [ -0.0006161400000000, -0.0022133000000000, -0.0136260900000000 ] - [ -0.0021336700000000, -0.0014484600000000, 0.0070460000000000 ] - [ 0.0000002700000000, 0.0000001400000000, 0.0002160300000000 ] - [ 0.0000002200000000, -0.0000001500000000, 0.0002280200000000 ] - [ 0.0002392800000000, 0.0002847300000000, 0.0000456000000000 ] - [ -0.0017522900000000, -0.0000027300000000, 0.0003255600000000 ] - [ -0.0584676400000000, 0.1664392300000000, -0.0094221200000000 ] - [ -0.0046198300000000, -0.0006037000000000, 0.0148954300000000 ] - [ 0.0023815800000000, 0.0039306800000000, 0.0178992000000000 ] - [ -0.0079951800000000, -0.0319018300000000, 0.0024774700000000 ] - [ 0.0315301600000000, -0.0544473400000000, 0.0014522600000000 ] - [ 0.0010643000000000, -0.0063893200000000, -0.0261685300000000 ] - [ 0.0089833600000000, 0.0027299400000000, 0.0039804800000000 ] - [ 0.0000539100000000, -0.0000788100000000, 0.0003778100000000 ] - [ 0.0004637200000000, -0.0004651600000000, 0.0005712600000000 ] - [ -0.0006173600000000, -0.0001853500000000, 0.0005727800000000 ] - [ 0.0000251300000000, 0.0000768400000000, 0.0003749100000000 ] - [ -0.0000749200000000, 0.0000113000000000, 0.0003648600000000 ] - [ 0.0000183700000000, 0.0005601800000000, 0.0002633900000000 ] - [ -0.0000005100000000, -0.0000007900000000, 0.0004725300000000 ] - [ 0.0000409900000000, -0.0000877800000000, 0.0003666100000000 ] - [ 0.0000363700000000, -0.0000459900000000, 0.0004052000000000 ] - [ -0.0000633700000000, -0.0000084200000000, 0.0004046900000000 ] - [ 0.0000660100000000, 0.0000546200000000, 0.0003437200000000 ] - [ -0.0000761800000000, 0.0000373300000000, 0.0003349500000000 ] - [ 0.0000225200000000, 0.0000495800000000, 0.0004054600000000 ] - [ -0.0038591200000000, -0.0293728100000000, 0.0137063900000000 ] - [ 0.0117069500000000, -0.0135919000000000, 0.0122139300000000 ] - [ 0.0083657800000000, -0.0127403200000000, -0.0103640500000000 ] - [ 0.0120981100000000, -0.0029947100000000, -0.0020804700000000 ] - [ 0.0010550000000000, 0.0008405700000000, -0.0020504600000000 ] - [ 0.0005170000000000, -0.0012595100000000, -0.0021963400000000 ] - [ -0.0016300500000000, -0.0111953300000000, -0.0037970300000000 ] - [ -0.0004825900000000, 0.0016603200000000, -0.0017783800000000 ] - [ 0.0164372600000000, -0.0282313700000000, -0.0188033300000000 ] - [ -0.0037056000000000, 0.0001260300000000, 0.0005628000000000 ] - [ 0.0008636700000000, 0.0039379400000000, 0.0009706200000000 ] - [ -0.0068082500000000, 0.0012095500000000, 0.0045215400000000 ] - [ 0.0028902500000000, 0.0073851200000000, -0.0013617700000000 ] - [ -0.0074397100000000, 0.0112833300000000, 0.0075680900000000 ] - [ 0.0023887500000000, -0.0000975500000000, 0.0041291900000000 ] - [ -0.0005327800000000, -0.0021842700000000, 0.0003402100000000 ] - [ -0.0000038000000000, 0.0000005100000000, -0.0000887300000000 ] - [ -0.0000667400000000, -0.0000024100000000, -0.0002433800000000 ] - [ -0.0000609400000000, 0.0000222000000000, -0.0001553100000000 ] - [ 0.0000201800000000, -0.0000046100000000, -0.0002129200000000 ] - [ -0.0008709100000000, 0.0004932400000000, -0.0006880300000000 ] - [ 0.0006261900000000, -0.0002432900000000, -0.0008542700000000 ] - [ -0.0000213200000000, -0.0000265300000000, -0.0002240600000000 ] - [ 0.0000037000000000, -0.0000367600000000, -0.0010638900000000 ] - [ 0.0000002500000000, -0.0000063900000000, -0.0000538500000000 ] - [ 0.0000635800000000, -0.0000456200000000, -0.0001605600000000 ] - [ 0.0000370900000000, -0.0000551900000000, -0.0002433200000000 ] - [ 0.0000296900000000, 0.0000587200000000, -0.0002431100000000 ] - [ -0.0000105400000000, 0.0000176400000000, -0.0001408700000000 ] - [ -0.0000211300000000, 0.0000341900000000, -0.0001580700000000 ] - [ -0.0008275600000000, -0.0010635300000000, 0.0000274900000000 ] - [ 0.0000818300000000, 0.0000690700000000, 0.0010379000000000 ] - [ -0.0000059600000000, -0.0000086700000000, -0.0001658900000000 ] - [ 0.0001361000000000, 0.0000298500000000, -0.0001942700000000 ] - [ 0.0000118300000000, -0.0000440800000000, -0.0001375600000000 ] - [ 0.0000503800000000, -0.0000234200000000, -0.0002007500000000 ] - [ 0.0000628000000000, 0.0000928400000000, -0.0003138400000000 ] - [ 0.0000500800000000, -0.0001013800000000, -0.0003138100000000 ] - [ -0.0000455800000000, -0.0000302700000000, -0.0002002700000000 ] - [ 0.0000020900000000, 0.0000020300000000, -0.0002154200000000 ] - [ -0.0000097400000000, 0.0000048600000000, -0.0000045000000000 ] - [ 0.0000366500000000, 0.0000334400000000, -0.0001495800000000 ] - [ 0.0001197600000000, -0.0000548400000000, -0.0002296500000000 ] - [ 0.0001828400000000, 0.0000150700000000, -0.0002059500000000 ] - [ -0.0000436200000000, 0.0000148100000000, -0.0001496700000000 ] - [ -0.0000040700000000, 0.0000508500000000, -0.0002018200000000 ] - [ -0.0001130500000000, 0.0000084400000000, -0.0003141200000000 ] - [ 0.0000010600000000, -0.0000004600000000, -0.0001581700000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000348400000000, -0.0003520000000000, 0.0064676300000000 ] - [ -0.0073075500000000, 0.0121588300000000, 0.0079719700000000 ] - [ -0.0075328500000000, -0.0121732400000000, 0.0083609100000000 ] - [ 0.0000004600000000, 0.0000002800000000, 0.0060334500000000 ] - [ 0.0000000000000000, -0.0000002900000000, 0.0060492000000000 ] - [ -0.0001295300000000, -0.0001256300000000, 0.0062854700000000 ] - [ 0.0000304000000000, 0.0010536600000000, 0.0130575200000000 ] - [ 0.0019707800000000, 0.0120297100000000, -0.2508202700000000 ] - [ -0.0177239900000000, -0.0273563400000000, 0.0123251800000000 ] - [ 0.0360659000000000, -0.0038769400000000, 0.0123898700000000 ] - [ -0.0015314800000000, 0.0026957700000000, -0.0533744500000000 ] - [ -0.0025439000000000, -0.0061444300000000, -0.0533747800000000 ] - [ -0.0153753400000000, 0.0210551900000000, 0.0013338800000000 ] - [ 0.0434177700000000, 0.0008817800000000, 0.0171995400000000 ] - [ 0.0007495300000000, -0.0000712800000000, 0.0104751700000000 ] - [ -0.0005104100000000, -0.0010527400000000, 0.0110791600000000 ] - [ -0.0006101700000000, 0.0009279800000000, 0.0110798900000000 ] - [ -0.0003277500000000, 0.0006636500000000, 0.0104773200000000 ] - [ -0.0004134900000000, -0.0005859000000000, 0.0104584100000000 ] - [ 0.0005802000000000, 0.0001162300000000, 0.0101804300000000 ] - [ 0.0000000600000000, 0.0000011900000000, 0.0129146400000000 ] - [ 0.0007313100000000, -0.0000855900000000, 0.0104670000000000 ] - [ -0.0003305400000000, -0.0006499900000000, 0.0105207600000000 ] - [ -0.0003996700000000, 0.0006129800000000, 0.0105213300000000 ] - [ -0.0002878400000000, 0.0006636100000000, 0.0104496500000000 ] - [ -0.0004381000000000, -0.0005897600000000, 0.0104696300000000 ] - [ 0.0007275400000000, 0.0000329500000000, 0.0105219100000000 ] - [ -0.0027917100000000, -0.0061998400000000, 0.0287543800000000 ] - [ 0.0074740900000000, -0.0006008500000000, 0.0711221600000000 ] - [ -0.0018079500000000, 0.0029206100000000, 0.0334735300000000 ] - [ -0.0004063800000000, 0.0033470600000000, 0.0292119700000000 ] - [ 0.0009250700000000, 0.0015570800000000, -0.0058938600000000 ] - [ -0.0004044000000000, -0.0018776300000000, -0.0076408000000000 ] - [ -0.0097655400000000, 0.0016004900000000, 0.0301557200000000 ] - [ -0.0028363200000000, 0.0056658400000000, -0.0047202400000000 ] - [ -0.0024884000000000, 0.0053484500000000, 0.0316448400000000 ] - [ -0.0025824100000000, -0.0009759300000000, 0.0133141700000000 ] - [ -0.0070090400000000, 0.0085199000000000, 0.0235689600000000 ] - [ -0.0076875500000000, -0.0080933700000000, 0.0235184300000000 ] - [ 0.0007778800000000, -0.0013775900000000, 0.0132684100000000 ] - [ 0.0045561100000000, -0.0070428800000000, 0.0273397700000000 ] - [ -0.0009709000000000, -0.0011708800000000, -0.0061173500000000 ] - [ 0.0033163400000000, -0.0009341300000000, -0.0037344100000000 ] - [ -0.0000069500000000, 0.0000037100000000, -0.0033548900000000 ] - [ -0.0023915800000000, 0.0000457400000000, -0.0075606000000000 ] - [ -0.0000281900000000, 0.0000742000000000, -0.0047878500000000 ] - [ 0.0000620900000000, -0.0000882700000000, -0.0048232400000000 ] - [ -0.0008215300000000, 0.0025736900000000, -0.0090055100000000 ] - [ -0.0007570300000000, -0.0027325300000000, -0.0088902700000000 ] - [ -0.0001704000000000, -0.0000462500000000, -0.0048702600000000 ] - [ 0.0001885100000000, -0.0001912300000000, -0.0030072200000000 ] - [ -0.0000038200000000, -0.0000090600000000, -0.0033624300000000 ] - [ 0.0000685000000000, 0.0000222200000000, -0.0047976200000000 ] - [ 0.0011563200000000, -0.0020933200000000, -0.0075614000000000 ] - [ 0.0012345900000000, 0.0020473400000000, -0.0075598400000000 ] - [ -0.0000870900000000, -0.0001098900000000, -0.0047838800000000 ] - [ -0.0000076600000000, 0.0001304800000000, -0.0048014300000000 ] - [ -0.0056292600000000, -0.0001141400000000, -0.0069779700000000 ] - [ 0.0001564300000000, 0.0001946700000000, -0.0028077300000000 ] - [ -0.0000021600000000, 0.0000024400000000, -0.0034011500000000 ] - [ -0.0022851300000000, -0.0000041700000000, -0.0075004500000000 ] - [ 0.0000471200000000, 0.0000415800000000, -0.0047504100000000 ] - [ 0.0001076200000000, -0.0000981400000000, -0.0048114900000000 ] - [ 0.0012690400000000, 0.0020821200000000, -0.0076295700000000 ] - [ 0.0011694500000000, -0.0021409700000000, -0.0076299500000000 ] - [ -0.0001399200000000, -0.0000491800000000, -0.0048107800000000 ] - [ 0.0000019300000000, 0.0000023200000000, -0.0035529000000000 ] - [ 0.0000013400000000, 0.0000061200000000, -0.0033842800000000 ] - [ -0.0000596500000000, 0.0000201000000000, -0.0047511300000000 ] - [ 0.0010818200000000, -0.0020674100000000, -0.0074761400000000 ] - [ 0.0011635100000000, 0.0018401200000000, -0.0075103100000000 ] - [ 0.0000131100000000, -0.0000612900000000, -0.0047534600000000 ] - [ 0.0000316800000000, 0.0001441200000000, -0.0048166900000000 ] - [ -0.0024391900000000, 0.0000582800000000, -0.0076306200000000 ] - [ 0.0000011100000000, 0.0000005400000000, -0.0034246400000000 ]- atom: 8 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000352300000000, 0.0003531400000000, -0.0064651100000000 ] - [ 0.0072152300000000, -0.0120035000000000, -0.0078717600000000 ] - [ 0.0074413400000000, 0.0120173600000000, -0.0082261200000000 ] - [ 0.0000000300000000, -0.0000003900000000, -0.0060441400000000 ] - [ -0.0000000800000000, 0.0000000800000000, -0.0060312800000000 ] - [ 0.0001296800000000, 0.0001264900000000, -0.0063077200000000 ] - [ -0.0000294000000000, -0.0010604600000000, -0.0130682600000000 ] - [ -0.0034639600000000, -0.0119741200000000, 0.2492567500000000 ] - [ 0.0180496700000000, 0.0276386500000000, -0.0124468000000000 ] - [ -0.0366186200000000, 0.0038626900000000, -0.0123833400000000 ] - [ 0.0017011000000000, -0.0026191500000000, 0.0533089200000000 ] - [ 0.0025070700000000, 0.0061738500000000, 0.0533087300000000 ] - [ 0.0155434700000000, -0.0211459900000000, -0.0012782700000000 ] - [ -0.0431666800000000, -0.0008727500000000, -0.0171115700000000 ] - [ -0.0007422500000000, -0.0000320300000000, -0.0105138900000000 ] - [ 0.0006042000000000, 0.0009957200000000, -0.0110239500000000 ] - [ 0.0005134700000000, -0.0009909300000000, -0.0110232400000000 ] - [ 0.0004211500000000, -0.0005995300000000, -0.0105166300000000 ] - [ 0.0003197200000000, 0.0006376300000000, -0.0104948300000000 ] - [ -0.0005890300000000, -0.0000106500000000, -0.0101354200000000 ] - [ -0.0000005500000000, -0.0000005500000000, -0.0129063800000000 ] - [ -0.0007225600000000, -0.0000173700000000, -0.0105218500000000 ] - [ 0.0004303400000000, 0.0005988100000000, -0.0104690300000000 ] - [ 0.0003021800000000, -0.0006754300000000, -0.0104687500000000 ] - [ 0.0003826800000000, -0.0005980600000000, -0.0105032000000000 ] - [ 0.0003432200000000, 0.0006407000000000, -0.0105245600000000 ] - [ -0.0007365300000000, 0.0000702600000000, -0.0104699700000000 ] - [ 0.0028300200000000, 0.0062835600000000, -0.0287638800000000 ] - [ -0.0054473800000000, 0.0005447700000000, -0.0656062600000000 ] - [ 0.0019163900000000, -0.0034431100000000, -0.0370076700000000 ] - [ 0.0003345400000000, -0.0035048900000000, -0.0292681000000000 ] - [ -0.0008897900000000, -0.0015196400000000, 0.0058107200000000 ] - [ 0.0004282100000000, 0.0018207100000000, 0.0075602000000000 ] - [ 0.0093941300000000, -0.0016381100000000, -0.0304402800000000 ] - [ 0.0028674300000000, -0.0057189100000000, 0.0045876900000000 ] - [ 0.0024726100000000, -0.0052807700000000, -0.0315038600000000 ] - [ 0.0026837000000000, 0.0010304700000000, -0.0133598300000000 ] - [ 0.0069450800000000, -0.0084248300000000, -0.0233756900000000 ] - [ 0.0076037900000000, 0.0080128600000000, -0.0233226700000000 ] - [ -0.0009010600000000, 0.0014452500000000, -0.0133081000000000 ] - [ -0.0047341900000000, 0.0072411400000000, -0.0275409700000000 ] - [ 0.0009130800000000, 0.0011845200000000, 0.0060363800000000 ] - [ -0.0033574800000000, 0.0009376400000000, 0.0036757500000000 ] - [ 0.0000052500000000, -0.0000061000000000, 0.0034227200000000 ] - [ 0.0024388000000000, -0.0000584500000000, 0.0076261100000000 ] - [ 0.0000456600000000, -0.0001752900000000, 0.0048400400000000 ] - [ 0.0000354600000000, 0.0000501400000000, 0.0047630300000000 ] - [ 0.0008416100000000, -0.0025506600000000, 0.0089218600000000 ] - [ 0.0007567100000000, 0.0026934200000000, 0.0088060100000000 ] - [ 0.0000902200000000, -0.0000227500000000, 0.0048095300000000 ] - [ -0.0001838000000000, 0.0001941600000000, 0.0028333500000000 ] - [ 0.0000018200000000, 0.0000036900000000, 0.0035377400000000 ] - [ 0.0000130100000000, 0.0000451300000000, 0.0048490200000000 ] - [ -0.0011692700000000, 0.0021400500000000, 0.0076271700000000 ] - [ -0.0012682900000000, -0.0020797800000000, 0.0076246100000000 ] - [ -0.0000107200000000, 0.0001477700000000, 0.0048363700000000 ] - [ -0.0000119500000000, -0.0000272000000000, 0.0047441300000000 ] - [ 0.0056033100000000, 0.0001269700000000, 0.0069257200000000 ] - [ -0.0001548000000000, -0.0001893700000000, 0.0027423200000000 ] - [ -0.0000000100000000, -0.0000039800000000, 0.0034716000000000 ] - [ 0.0023344900000000, -0.0000075100000000, 0.0075785300000000 ] - [ -0.0000285900000000, -0.0001437100000000, 0.0048071400000000 ] - [ -0.0000104600000000, 0.0000601600000000, 0.0047573100000000 ] - [ -0.0012345900000000, -0.0020460600000000, 0.0075552600000000 ] - [ -0.0011537800000000, 0.0020915600000000, 0.0075545500000000 ] - [ 0.0000600800000000, -0.0000196800000000, 0.0047561500000000 ] - [ 0.0000015000000000, 0.0000026800000000, 0.0033718000000000 ] - [ -0.0000048700000000, -0.0000108400000000, 0.0035668900000000 ] - [ 0.0001388000000000, 0.0000480800000000, 0.0048070900000000 ] - [ -0.0010964500000000, 0.0021162000000000, 0.0075531300000000 ] - [ -0.0011976000000000, -0.0018744300000000, 0.0075864100000000 ] - [ -0.0001102400000000, 0.0000994800000000, 0.0048096900000000 ] - [ -0.0000504600000000, -0.0000421300000000, 0.0047616000000000 ] - [ 0.0023886700000000, -0.0000463000000000, 0.0075552600000000 ] - [ 0.0000012900000000, -0.0000003800000000, 0.0033560800000000 ]- atom: 28 displacement: [ 0.0100000000000000, 0.0000000000154921, 0.0000000000000000 ] forces: - [ -0.0000916400000000, 0.0000359300000000, 0.0000075200000000 ] - [ -0.0011314700000000, -0.0021311600000000, -0.0000230400000000 ] - [ 0.0061582000000000, -0.0012947800000000, 0.0000435200000000 ] - [ -0.0000000200000000, -0.0000001400000000, -0.0000017500000000 ] - [ -0.0000004600000000, 0.0000000400000000, 0.0000123200000000 ] - [ -0.0000644100000000, -0.0000501000000000, -0.0000067000000000 ] - [ 0.0004493200000000, 0.0000640800000000, 0.0000012800000000 ] - [ 0.0157852800000000, 0.0134928400000000, -0.0030024600000000 ] - [ 0.0016405400000000, -0.0020057900000000, -0.0024812000000000 ] - [ 0.0011162600000000, 0.0017531300000000, -0.0008506000000000 ] - [ 0.0382466100000000, 0.0073400500000000, 0.0061756100000000 ] - [ 0.0235573200000000, -0.0118019800000000, -0.0042292100000000 ] - [ -0.0018623000000000, -0.0004235400000000, 0.0033871500000000 ] - [ -0.0071298700000000, 0.0103379500000000, -0.0000285000000000 ] - [ -0.0000064700000000, -0.0000512900000000, -0.0000119200000000 ] - [ 0.0000359200000000, -0.0000535000000000, 0.0001117200000000 ] - [ -0.0000270900000000, -0.0001661900000000, -0.0002184000000000 ] - [ 0.0000506400000000, 0.0000405200000000, -0.0000128600000000 ] - [ -0.0000426300000000, 0.0000168100000000, -0.0000063700000000 ] - [ 0.0000875200000000, 0.0000160100000000, 0.0001808600000000 ] - [ -0.0000005700000000, -0.0000005900000000, 0.0000105900000000 ] - [ -0.0000010600000000, -0.0000506000000000, -0.0000257500000000 ] - [ 0.0000479000000000, -0.0000268400000000, 0.0000293100000000 ] - [ -0.0000473700000000, -0.0000302900000000, 0.0000291000000000 ] - [ 0.0000466300000000, 0.0000326300000000, -0.0000204100000000 ] - [ -0.0000512000000000, 0.0000216500000000, -0.0000132200000000 ] - [ -0.0000045400000000, 0.0000514900000000, 0.0000296600000000 ] - [ -0.1703598300000000, 0.0004700100000000, 0.0010215700000000 ] - [ 0.0068304800000000, 0.0083863700000000, 0.0105266500000000 ] - [ 0.0007327800000000, 0.0006631200000000, -0.0024098900000000 ] - [ 0.0043443000000000, 0.0187755300000000, 0.0058035100000000 ] - [ -0.0003683900000000, -0.0000647400000000, 0.0005346000000000 ] - [ -0.0001947900000000, -0.0000007400000000, 0.0002879900000000 ] - [ 0.0075264200000000, -0.0304439900000000, 0.0056651500000000 ] - [ 0.0007994500000000, 0.0002467200000000, -0.0000871000000000 ] - [ 0.0065437200000000, 0.0098026900000000, 0.0001236000000000 ] - [ 0.0023778400000000, -0.0010928700000000, 0.0066600700000000 ] - [ 0.0172622800000000, -0.0073756100000000, -0.0190364100000000 ] - [ -0.0016817600000000, -0.0086494700000000, 0.0088288500000000 ] - [ -0.0001520300000000, -0.0015326300000000, -0.0041891900000000 ] - [ 0.0486997400000000, -0.0028922100000000, -0.0117557000000000 ] - [ -0.0004094700000000, 0.0001379000000000, -0.0009303900000000 ] - [ 0.0003480700000000, 0.0000090900000000, -0.0000360900000000 ] - [ 0.0000003000000000, -0.0000044400000000, 0.0000317600000000 ] - [ 0.0000223200000000, -0.0000065400000000, 0.0000289900000000 ] - [ 0.0000483000000000, -0.0000495800000000, 0.0000276200000000 ] - [ 0.0000571200000000, -0.0000329600000000, -0.0000420000000000 ] - [ 0.0003474500000000, -0.0006361600000000, -0.0001796100000000 ] - [ 0.0004350500000000, -0.0005336100000000, 0.0005094700000000 ] - [ -0.0000289700000000, -0.0000413000000000, -0.0000087100000000 ] - [ 0.0000498900000000, 0.0001462600000000, -0.0001084300000000 ] - [ 0.0000012700000000, -0.0000001400000000, 0.0000849400000000 ] - [ 0.0000277200000000, 0.0000074300000000, 0.0000287400000000 ] - [ -0.0000067700000000, 0.0000221400000000, 0.0000296900000000 ] - [ -0.0000164100000000, -0.0000143300000000, 0.0000279800000000 ] - [ -0.0000544900000000, 0.0000508100000000, 0.0000164700000000 ] - [ -0.0000061800000000, 0.0000429500000000, -0.0000445000000000 ] - [ 0.0002510200000000, -0.0005081500000000, -0.0004283800000000 ] - [ -0.0000685200000000, 0.0000015800000000, -0.0000313300000000 ] - [ -0.0000000100000000, 0.0000024800000000, 0.0000324700000000 ] - [ -0.0000179200000000, -0.0000065500000000, 0.0000411500000000 ] - [ 0.0000084800000000, -0.0000509300000000, 0.0000251200000000 ] - [ 0.0000468700000000, -0.0000193300000000, -0.0000300300000000 ] - [ 0.0000175300000000, 0.0000191400000000, -0.0000410800000000 ] - [ 0.0000080300000000, -0.0000258000000000, -0.0000416200000000 ] - [ -0.0000396600000000, -0.0000349000000000, -0.0000291100000000 ] - [ 0.0000013300000000, 0.0000025500000000, -0.0000915500000000 ] - [ 0.0000013000000000, -0.0000036200000000, 0.0000889400000000 ] - [ 0.0000389100000000, 0.0000342400000000, 0.0000263200000000 ] - [ -0.0000448700000000, 0.0000254000000000, 0.0000387700000000 ] - [ -0.0000542400000000, -0.0000196700000000, 0.0000247400000000 ] - [ -0.0000490000000000, 0.0000190600000000, 0.0000259700000000 ] - [ -0.0000096100000000, 0.0000519600000000, -0.0000295800000000 ] - [ -0.0000268400000000, 0.0000060100000000, -0.0000415800000000 ] - [ 0.0000007800000000, 0.0000004900000000, -0.0000350700000000 ]- atom: 28 displacement: [ -0.0100000000000000, -0.0000000000154921, 0.0000000000000000 ] forces: - [ 0.0000905000000000, -0.0000344900000000, 0.0000075700000000 ] - [ 0.0011402200000000, 0.0021696900000000, -0.0000231600000000 ] - [ -0.0062034800000000, 0.0012841500000000, 0.0000445100000000 ] - [ 0.0000005100000000, -0.0000000300000000, -0.0000016900000000 ] - [ 0.0000004100000000, -0.0000002500000000, 0.0000123400000000 ] - [ 0.0000643200000000, 0.0000489000000000, -0.0000066300000000 ] - [ -0.0004447800000000, -0.0000666400000000, 0.0000014200000000 ] - [ -0.0155026300000000, -0.0125631000000000, 0.0026188400000000 ] - [ -0.0015739900000000, 0.0020013800000000, 0.0024775900000000 ] - [ -0.0012429600000000, -0.0018440200000000, 0.0008660000000000 ] - [ -0.0424565400000000, -0.0077408200000000, -0.0074737000000000 ] - [ -0.0228910500000000, 0.0103758400000000, 0.0037729900000000 ] - [ 0.0019356500000000, 0.0005228700000000, -0.0032838200000000 ] - [ 0.0072125700000000, -0.0104768000000000, -0.0000289900000000 ] - [ 0.0000144600000000, -0.0000513400000000, -0.0000113200000000 ] - [ 0.0000712700000000, -0.0000022400000000, -0.0000636100000000 ] - [ -0.0000741000000000, 0.0000930700000000, 0.0002712300000000 ] - [ 0.0000424200000000, 0.0000245600000000, -0.0000097100000000 ] - [ -0.0000511500000000, 0.0000338000000000, -0.0000145700000000 ] - [ -0.0000988900000000, 0.0001011300000000, -0.0001287700000000 ] - [ -0.0000003300000000, -0.0000002500000000, 0.0000107000000000 ] - [ 0.0000102800000000, -0.0000522500000000, -0.0000150800000000 ] - [ 0.0000479000000000, -0.0000256000000000, 0.0000302200000000 ] - [ -0.0000481100000000, -0.0000311800000000, 0.0000310100000000 ] - [ 0.0000478500000000, 0.0000324400000000, -0.0000193500000000 ] - [ -0.0000445300000000, 0.0000293300000000, -0.0000292800000000 ] - [ -0.0000036600000000, 0.0000515600000000, 0.0000313100000000 ] - [ 0.1738565000000000, 0.0004693700000000, 0.0010360600000000 ] - [ -0.0068687300000000, -0.0083773100000000, -0.0104634700000000 ] - [ -0.0007384900000000, -0.0007865300000000, 0.0025339900000000 ] - [ -0.0042486000000000, -0.0190358200000000, -0.0058399200000000 ] - [ 0.0004031100000000, 0.0000922900000000, -0.0005971200000000 ] - [ 0.0002105200000000, -0.0000436100000000, -0.0003551400000000 ] - [ -0.0074536600000000, 0.0304479400000000, -0.0058016100000000 ] - [ -0.0008012300000000, -0.0002613300000000, -0.0000869000000000 ] - [ -0.0066787500000000, -0.0100113100000000, 0.0001240000000000 ] - [ -0.0022359800000000, 0.0011601500000000, -0.0067505800000000 ] - [ -0.0175176100000000, 0.0075849400000000, 0.0195613700000000 ] - [ 0.0015520100000000, 0.0087040800000000, -0.0087767400000000 ] - [ 0.0000113900000000, 0.0015907500000000, 0.0042764100000000 ] - [ -0.0485735100000000, 0.0031165400000000, 0.0113577600000000 ] - [ 0.0003517700000000, -0.0001220600000000, 0.0008456200000000 ] - [ -0.0003481700000000, 0.0000090400000000, -0.0000357400000000 ] - [ -0.0000018000000000, 0.0000020000000000, 0.0000314300000000 ] - [ 0.0000223200000000, -0.0000062200000000, 0.0000284600000000 ] - [ -0.0000314900000000, -0.0000492200000000, 0.0000208800000000 ] - [ 0.0000401500000000, -0.0000047500000000, -0.0000209400000000 ] - [ -0.0003377400000000, 0.0006735500000000, 0.0001182100000000 ] - [ -0.0004247500000000, 0.0005120200000000, -0.0005775100000000 ] - [ -0.0000511500000000, -0.0000275400000000, -0.0000546300000000 ] - [ -0.0000460000000000, -0.0001426200000000, -0.0001085100000000 ] - [ -0.0000034300000000, -0.0000050700000000, 0.0000847200000000 ] - [ 0.0000505500000000, 0.0000581200000000, 0.0000197100000000 ] - [ -0.0000049900000000, 0.0000223100000000, 0.0000280600000000 ] - [ -0.0000158800000000, -0.0000157900000000, 0.0000287800000000 ] - [ -0.0000396000000000, -0.0000126500000000, 0.0000317800000000 ] - [ -0.0000134700000000, 0.0000596300000000, -0.0000193100000000 ] - [ -0.0002925900000000, 0.0005181800000000, 0.0003622600000000 ] - [ 0.0000693300000000, 0.0000015400000000, -0.0000309800000000 ] - [ -0.0000021000000000, -0.0000039900000000, 0.0000321300000000 ] - [ 0.0000657800000000, -0.0000053800000000, 0.0000286300000000 ] - [ 0.0000099400000000, -0.0000507800000000, 0.0000265500000000 ] - [ 0.0000501000000000, -0.0000186800000000, -0.0000285700000000 ] - [ 0.0000183000000000, 0.0000190900000000, -0.0000407000000000 ] - [ 0.0000088100000000, -0.0000259400000000, -0.0000412300000000 ] - [ -0.0000401500000000, -0.0000337600000000, -0.0000299100000000 ] - [ 0.0000020500000000, 0.0000024600000000, -0.0000913500000000 ] - [ -0.0000048200000000, -0.0000011800000000, 0.0000887000000000 ] - [ 0.0000405500000000, 0.0000344100000000, 0.0000251100000000 ] - [ 0.0000301700000000, 0.0000219300000000, 0.0000310800000000 ] - [ 0.0000206800000000, -0.0000139000000000, 0.0000437300000000 ] - [ -0.0000477500000000, 0.0000189400000000, 0.0000252500000000 ] - [ -0.0000089400000000, 0.0000499000000000, -0.0000299100000000 ] - [ -0.0000263100000000, 0.0000060500000000, -0.0000412500000000 ] - [ 0.0000014800000000, 0.0000005400000000, -0.0000347600000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0019976800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026879800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0112026700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019674700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019438500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020237500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041996800000000 ] - [ -0.0066182700000000, -0.0194256900000000, 0.0288971900000000 ] - [ -0.0003275600000000, -0.0004013100000000, -0.0037033200000000 ] - [ -0.0001837600000000, 0.0004843300000000, -0.0037033200000000 ] - [ 0.0201322800000000, 0.0039812600000000, 0.0288971900000000 ] - [ -0.0135140100000000, 0.0154444300000000, 0.0288971900000000 ] - [ 0.0005113300000000, -0.0000830200000000, -0.0037033200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016300500000000 ] - [ -0.0002732400000000, 0.0000184300000000, -0.0034644800000000 ] - [ -0.0010399200000000, 0.0003435000000000, -0.0027522500000000 ] - [ 0.0008174500000000, 0.0007288500000000, -0.0027522500000000 ] - [ 0.0001206600000000, -0.0002458500000000, -0.0034644800000000 ] - [ 0.0001525800000000, 0.0002274200000000, -0.0034644800000000 ] - [ 0.0002224800000000, -0.0010723500000000, -0.0027522500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041728200000000 ] - [ -0.0002330600000000, -0.0000497400000000, -0.0034253600000000 ] - [ 0.0001733200000000, 0.0001766300000000, -0.0033710300000000 ] - [ 0.0000663100000000, -0.0002384100000000, -0.0033710300000000 ] - [ 0.0001596000000000, -0.0001769700000000, -0.0034253600000000 ] - [ 0.0000734600000000, 0.0002267000000000, -0.0034253600000000 ] - [ -0.0002396300000000, 0.0000617800000000, -0.0033710300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0804267500000000 ] - [ 0.0048494800000000, 0.0099471700000000, -0.0056330200000000 ] - [ -0.0009650900000000, -0.0026957100000000, 0.0012431800000000 ] - [ 0.0045463900000000, 0.0090096900000000, -0.0001368800000000 ] - [ -0.0003068200000000, -0.0005733300000000, 0.0023093700000000 ] - [ -0.0003431100000000, 0.0005523800000000, 0.0023093700000000 ] - [ 0.0055294200000000, -0.0084421400000000, -0.0001368800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011246600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065577700000000 ] - [ 0.0028170900000000, 0.0005120700000000, 0.0012431800000000 ] - [ -0.0110392400000000, -0.0007738200000000, -0.0056330200000000 ] - [ 0.0061897700000000, -0.0091733600000000, -0.0056330200000000 ] - [ -0.0018520100000000, 0.0021836400000000, 0.0012431800000000 ] - [ -0.0100758200000000, -0.0005675500000000, -0.0001368800000000 ] - [ 0.0006499300000000, 0.0000209500000000, 0.0023093700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012937800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011336000000000 ] - [ 0.0008054900000000, -0.0000271400000000, 0.0024861900000000 ] - [ 0.0000899100000000, -0.0003074600000000, 0.0014984100000000 ] - [ 0.0000463300000000, -0.0000144700000000, 0.0014506600000000 ] - [ 0.0013544900000000, -0.0001046300000000, 0.0010211400000000 ] - [ -0.0007678600000000, -0.0011207100000000, 0.0010211400000000 ] - [ -0.0000356900000000, -0.0000328900000000, 0.0014506600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049302700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012772400000000 ] - [ 0.0002213100000000, 0.0002316000000000, 0.0014984100000000 ] - [ -0.0003792400000000, 0.0007111400000000, 0.0024861900000000 ] - [ -0.0004262500000000, -0.0006840100000000, 0.0024861900000000 ] - [ -0.0003112300000000, 0.0000758600000000, 0.0014984100000000 ] - [ -0.0000106300000000, 0.0000473500000000, 0.0014506600000000 ] - [ -0.0005866300000000, 0.0012253400000000, 0.0010211400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002615300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011342400000000 ] - [ 0.0007865600000000, -0.0000218500000000, 0.0024904700000000 ] - [ -0.0000034400000000, -0.0000811300000000, 0.0015771300000000 ] - [ 0.0000289700000000, 0.0000076700000000, 0.0015234000000000 ] - [ -0.0003884300000000, -0.0006489500000000, 0.0024215700000000 ] - [ -0.0003678000000000, 0.0006608700000000, 0.0024215700000000 ] - [ -0.0000078500000000, -0.0000289200000000, 0.0015234000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010311000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012191700000000 ] - [ 0.0000719800000000, 0.0000375800000000, 0.0015771300000000 ] - [ -0.0003743600000000, 0.0006921100000000, 0.0024904700000000 ] - [ -0.0004122100000000, -0.0006702600000000, 0.0024904700000000 ] - [ -0.0000685400000000, 0.0000435500000000, 0.0015771300000000 ] - [ -0.0000211200000000, 0.0000212600000000, 0.0015234000000000 ] - [ 0.0007562200000000, -0.0000119100000000, 0.0024215700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010663600000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0019990100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026637200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0101999600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019479500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019527600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019959900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041695100000000 ] - [ 0.0066882400000000, 0.0193595900000000, -0.0286165100000000 ] - [ 0.0004238800000000, 0.0003651400000000, 0.0037035600000000 ] - [ 0.0001042800000000, -0.0005496600000000, 0.0037035600000000 ] - [ -0.0201100200000000, -0.0038876100000000, -0.0286165100000000 ] - [ 0.0134217800000000, -0.0154719800000000, -0.0286165100000000 ] - [ -0.0005281600000000, 0.0001845200000000, 0.0037035600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015286200000000 ] - [ 0.0002758100000000, -0.0001257600000000, 0.0034094900000000 ] - [ 0.0011161900000000, -0.0003905500000000, 0.0027959200000000 ] - [ -0.0008963200000000, -0.0007713700000000, 0.0027959200000000 ] - [ -0.0000289900000000, 0.0003017400000000, 0.0034094900000000 ] - [ -0.0002468200000000, -0.0001759800000000, 0.0034094900000000 ] - [ -0.0002198700000000, 0.0011619200000000, 0.0027959200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041584900000000 ] - [ 0.0002374300000000, -0.0000588800000000, 0.0033537100000000 ] - [ -0.0000759000000000, -0.0002249700000000, 0.0034067700000000 ] - [ -0.0001568800000000, 0.0001782100000000, 0.0034067700000000 ] - [ -0.0000677300000000, 0.0002350600000000, 0.0033537100000000 ] - [ -0.0001697000000000, -0.0001761900000000, 0.0033537100000000 ] - [ 0.0002327800000000, 0.0000467600000000, 0.0034067700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0785197500000000 ] - [ -0.0047554800000000, -0.0098951000000000, 0.0056211900000000 ] - [ 0.0010118500000000, 0.0026365100000000, -0.0012066700000000 ] - [ -0.0044973700000000, -0.0091112800000000, 0.0001595200000000 ] - [ 0.0003370700000000, 0.0006012300000000, -0.0023549500000000 ] - [ 0.0003521500000000, -0.0005925200000000, -0.0023549500000000 ] - [ -0.0056419100000000, 0.0084504800000000, 0.0001595200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012937300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066842600000000 ] - [ -0.0027892100000000, -0.0004419700000000, -0.0012066700000000 ] - [ 0.0109471500000000, 0.0008291800000000, 0.0056211900000000 ] - [ -0.0061916700000000, 0.0090659200000000, 0.0056211900000000 ] - [ 0.0017773600000000, -0.0021945400000000, -0.0012066700000000 ] - [ 0.0101392800000000, 0.0006608000000000, 0.0001595200000000 ] - [ -0.0006892100000000, -0.0000087000000000, -0.0023549500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013532600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010602600000000 ] - [ -0.0007562700000000, 0.0000142700000000, -0.0024087600000000 ] - [ -0.0000712900000000, 0.0002006000000000, -0.0014393700000000 ] - [ 0.0000525000000000, -0.0000218900000000, -0.0015017200000000 ] - [ -0.0012906200000000, 0.0001509700000000, -0.0011111400000000 ] - [ 0.0007760600000000, 0.0010422200000000, -0.0011111400000000 ] - [ -0.0000452000000000, -0.0000345200000000, -0.0015017200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050236600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010945800000000 ] - [ -0.0001380800000000, -0.0001620400000000, -0.0014393700000000 ] - [ 0.0003657800000000, -0.0006620900000000, -0.0024087600000000 ] - [ 0.0003904900000000, 0.0006478100000000, -0.0024087600000000 ] - [ 0.0002093700000000, -0.0000385600000000, -0.0014393700000000 ] - [ -0.0000072900000000, 0.0000564100000000, -0.0015017200000000 ] - [ 0.0005145600000000, -0.0011931900000000, -0.0011111400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003318500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010595900000000 ] - [ -0.0007334200000000, 0.0000100000000000, -0.0024006500000000 ] - [ 0.0000212800000000, -0.0000217400000000, -0.0015127200000000 ] - [ 0.0000688900000000, -0.0000433400000000, -0.0015683400000000 ] - [ 0.0004209100000000, 0.0006819800000000, -0.0024815800000000 ] - [ 0.0003801500000000, -0.0007055100000000, -0.0024815800000000 ] - [ -0.0000719800000000, -0.0000379900000000, -0.0015683400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012042700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010311700000000 ] - [ 0.0000081900000000, 0.0000292900000000, -0.0015127200000000 ] - [ 0.0003580500000000, -0.0006401600000000, -0.0024006500000000 ] - [ 0.0003753700000000, 0.0006301600000000, -0.0024006500000000 ] - [ -0.0000294600000000, -0.0000075600000000, -0.0015127200000000 ] - [ 0.0000030900000000, 0.0000813300000000, -0.0015683400000000 ] - [ -0.0008010700000000, 0.0000235300000000, -0.0024815800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011262700000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000154921, 0.0000000000000000 ] forces: - [ 0.0000068600000000, 0.0000580800000000, -0.0014164600000000 ] - [ 0.0044305200000000, -0.0021313300000000, 0.0047107100000000 ] - [ 0.0055742100000000, 0.0033867100000000, 0.0036075700000000 ] - [ -0.0000000600000000, 0.0000007400000000, -0.0013996700000000 ] - [ 0.0000054300000000, 0.0000011600000000, -0.0013897400000000 ] - [ 0.0000185000000000, 0.0000261400000000, -0.0014132100000000 ] - [ -0.0000282600000000, -0.0001958300000000, -0.0030179400000000 ] - [ 0.0203273200000000, -0.0018688000000000, 0.0061155200000000 ] - [ 0.0013780800000000, 0.0020734600000000, -0.0013999900000000 ] - [ -0.0029733500000000, 0.0002367700000000, -0.0017797400000000 ] - [ -0.0044976700000000, 0.0054253500000000, 0.0108552400000000 ] - [ -0.0030385200000000, -0.0056593800000000, 0.0108808600000000 ] - [ 0.0014909700000000, -0.0018627500000000, -0.0009432600000000 ] - [ 0.0241554500000000, 0.0001876200000000, 0.0184001100000000 ] - [ -0.0000578100000000, -0.0002136300000000, -0.0023431000000000 ] - [ 0.0005516600000000, 0.0002282500000000, -0.0019605400000000 ] - [ 0.0002949000000000, -0.0001925600000000, -0.0017925800000000 ] - [ -0.0000645100000000, -0.0000518400000000, -0.0022308300000000 ] - [ 0.0000868800000000, 0.0003283300000000, -0.0023884400000000 ] - [ -0.0018660600000000, -0.0000884600000000, -0.0056311200000000 ] - [ -0.0000109700000000, -0.0000008800000000, -0.0029888200000000 ] - [ -0.0001661800000000, -0.0000453400000000, -0.0024574600000000 ] - [ 0.0001374500000000, 0.0001184400000000, -0.0024060300000000 ] - [ 0.0000339400000000, -0.0001804300000000, -0.0024057200000000 ] - [ 0.0001282300000000, -0.0001160400000000, -0.0024545000000000 ] - [ 0.0000428200000000, 0.0001711000000000, -0.0024576400000000 ] - [ -0.0001736700000000, 0.0000555300000000, -0.0024060100000000 ] - [ 0.0068829400000000, 0.0135519100000000, 0.0047881400000000 ] - [ -0.1046955000000000, -0.0018473200000000, -0.0592035000000000 ] - [ -0.0001030900000000, 0.0012382300000000, 0.0112419900000000 ] - [ -0.0020663100000000, -0.0003937100000000, -0.0015108700000000 ] - [ -0.0002288500000000, -0.0003737200000000, 0.0014451300000000 ] - [ 0.0000120600000000, 0.0005086300000000, 0.0018648100000000 ] - [ 0.0029886300000000, -0.0002518800000000, -0.0004662900000000 ] - [ 0.0002495200000000, -0.0006241300000000, 0.0007154800000000 ] - [ 0.0058664300000000, -0.0123298300000000, 0.0044433400000000 ] - [ 0.0004488000000000, 0.0004154600000000, -0.0011413100000000 ] - [ 0.0152261600000000, -0.0144168900000000, -0.0112158400000000 ] - [ 0.0142482800000000, 0.0149790200000000, -0.0110925000000000 ] - [ -0.0003464800000000, 0.0001088500000000, -0.0011374500000000 ] - [ -0.0011433100000000, -0.0008052200000000, -0.0017562800000000 ] - [ 0.0003020200000000, 0.0002346600000000, 0.0016062900000000 ] - [ -0.0003821700000000, 0.0000828600000000, 0.0006417800000000 ] - [ -0.0000417600000000, -0.0000006100000000, 0.0007985700000000 ] - [ 0.0005806500000000, -0.0000001400000000, 0.0018077800000000 ] - [ -0.0000680100000000, 0.0002737400000000, 0.0012519400000000 ] - [ 0.0000532000000000, 0.0000116100000000, 0.0010007200000000 ] - [ -0.0026407700000000, -0.0091278900000000, 0.0044337200000000 ] - [ -0.0029126400000000, 0.0089685100000000, 0.0041251900000000 ] - [ -0.0000151200000000, -0.0000702500000000, 0.0009974300000000 ] - [ 0.0001556300000000, -0.0005664900000000, -0.0010415700000000 ] - [ 0.0000272800000000, -0.0000336600000000, 0.0008420800000000 ] - [ 0.0002186600000000, -0.0000457900000000, 0.0008170800000000 ] - [ -0.0002474700000000, 0.0004961000000000, 0.0017686700000000 ] - [ -0.0003067800000000, -0.0005015600000000, 0.0017937400000000 ] - [ -0.0000243400000000, -0.0003587900000000, 0.0013228400000000 ] - [ 0.0000409700000000, 0.0001842500000000, 0.0018752800000000 ] - [ 0.0218368500000000, 0.0003334400000000, 0.0113190100000000 ] - [ 0.0002748200000000, 0.0006202300000000, -0.0005824800000000 ] - [ -0.0000002600000000, -0.0000012200000000, 0.0008201800000000 ] - [ 0.0005827500000000, -0.0000061000000000, 0.0017935800000000 ] - [ 0.0000009700000000, -0.0000720800000000, 0.0011349300000000 ] - [ 0.0000354900000000, -0.0000008300000000, 0.0010806500000000 ] - [ -0.0002711800000000, -0.0004604000000000, 0.0017215000000000 ] - [ -0.0002604000000000, 0.0004654000000000, 0.0017200100000000 ] - [ -0.0000166900000000, -0.0000311000000000, 0.0010801600000000 ] - [ 0.0000021200000000, 0.0000026000000000, 0.0007113700000000 ] - [ -0.0000016600000000, -0.0000034000000000, 0.0008887600000000 ] - [ 0.0000631300000000, 0.0000375700000000, 0.0011352700000000 ] - [ -0.0002714300000000, 0.0005257200000000, 0.0017920500000000 ] - [ -0.0002976700000000, -0.0004683700000000, 0.0017937400000000 ] - [ -0.0000619200000000, 0.0000374900000000, 0.0011350000000000 ] - [ -0.0000177200000000, 0.0000300100000000, 0.0010814700000000 ] - [ 0.0005362800000000, -0.0000057500000000, 0.0017209100000000 ] - [ 0.0000016700000000, 0.0000004400000000, 0.0007503200000000 ]- atom: 29 displacement: [ -0.0100000000000000, -0.0000000000154921, 0.0000000000000000 ] forces: - [ -0.0000070300000000, -0.0000579100000000, 0.0014067600000000 ] - [ -0.0045719100000000, 0.0023387700000000, -0.0045208700000000 ] - [ -0.0057362500000000, -0.0036249900000000, -0.0033659500000000 ] - [ 0.0000008200000000, -0.0000013600000000, 0.0013715600000000 ] - [ -0.0000047600000000, -0.0000013400000000, 0.0013889800000000 ] - [ -0.0000172300000000, -0.0000259500000000, 0.0013748900000000 ] - [ 0.0000284300000000, 0.0001936400000000, 0.0029668600000000 ] - [ -0.0204131300000000, 0.0017752400000000, -0.0067631000000000 ] - [ -0.0012750700000000, -0.0020988500000000, 0.0013854400000000 ] - [ 0.0028612100000000, -0.0003006700000000, 0.0017910100000000 ] - [ 0.0045939900000000, -0.0053080800000000, -0.0107365300000000 ] - [ 0.0029405800000000, 0.0056600600000000, -0.0107685300000000 ] - [ -0.0014934500000000, 0.0019453000000000, 0.0009396000000000 ] - [ -0.0221221000000000, -0.0001401900000000, -0.0164078200000000 ] - [ 0.0000627900000000, 0.0001100000000000, 0.0022767300000000 ] - [ -0.0004548000000000, -0.0002838600000000, 0.0019815000000000 ] - [ -0.0003871200000000, 0.0001289700000000, 0.0018139000000000 ] - [ 0.0001589200000000, 0.0001138900000000, 0.0021673300000000 ] - [ -0.0001774500000000, -0.0002737800000000, 0.0023247200000000 ] - [ 0.0018386900000000, 0.0001932500000000, 0.0056014000000000 ] - [ 0.0000108700000000, -0.0000000200000000, 0.0029561600000000 ] - [ 0.0001725500000000, -0.0000577200000000, 0.0023743000000000 ] - [ -0.0000383400000000, -0.0001690600000000, 0.0024202600000000 ] - [ -0.0001284700000000, 0.0001155400000000, 0.0024206300000000 ] - [ -0.0000309600000000, 0.0001784600000000, 0.0023723100000000 ] - [ -0.0001363700000000, -0.0001170000000000, 0.0023728500000000 ] - [ 0.0001637900000000, 0.0000476200000000, 0.0024211200000000 ] - [ -0.0068170100000000, -0.0135783200000000, -0.0048172700000000 ] - [ 0.1025811000000000, 0.0018272500000000, 0.0575548700000000 ] - [ 0.0001028900000000, -0.0013398400000000, -0.0111432500000000 ] - [ 0.0021355900000000, 0.0002847100000000, 0.0015220200000000 ] - [ 0.0002574600000000, 0.0003957200000000, -0.0014807900000000 ] - [ -0.0000001100000000, -0.0005485000000000, -0.0019070800000000 ] - [ -0.0030078300000000, 0.0001781900000000, 0.0003937900000000 ] - [ -0.0002436400000000, 0.0006256500000000, -0.0008779000000000 ] - [ -0.0058081400000000, 0.0123453600000000, -0.0043633900000000 ] - [ -0.0003674800000000, -0.0003474600000000, 0.0011837800000000 ] - [ -0.0150911200000000, 0.0142601300000000, 0.0111078400000000 ] - [ -0.0141441300000000, -0.0148092700000000, 0.0109868600000000 ] - [ 0.0002428600000000, -0.0000682700000000, 0.0011808900000000 ] - [ 0.0010905500000000, 0.0009665600000000, 0.0017515100000000 ] - [ -0.0003385500000000, -0.0002203100000000, -0.0016422900000000 ] - [ 0.0003782300000000, -0.0000799600000000, -0.0006967200000000 ] - [ 0.0000409700000000, -0.0000017900000000, -0.0007210800000000 ] - [ -0.0005252800000000, -0.0000127900000000, -0.0017186100000000 ] - [ 0.0000854400000000, -0.0003714600000000, -0.0011816800000000 ] - [ 0.0000439700000000, -0.0000495100000000, -0.0010465300000000 ] - [ 0.0026018500000000, 0.0091081000000000, -0.0044956400000000 ] - [ 0.0028513600000000, -0.0089665400000000, -0.0041867900000000 ] - [ -0.0000644200000000, 0.0000015800000000, -0.0010433700000000 ] - [ -0.0001470500000000, 0.0005634500000000, 0.0008687500000000 ] - [ -0.0000284800000000, 0.0000282900000000, -0.0006576700000000 ] - [ -0.0001341400000000, 0.0001117800000000, -0.0007517500000000 ] - [ 0.0002318500000000, -0.0004430900000000, -0.0016795700000000 ] - [ 0.0002699800000000, 0.0004628100000000, -0.0017053500000000 ] - [ -0.0000728300000000, 0.0003932800000000, -0.0012516200000000 ] - [ -0.0000587200000000, -0.0000810100000000, -0.0019142900000000 ] - [ -0.0216212400000000, -0.0003168900000000, -0.0112848600000000 ] - [ -0.0002696800000000, -0.0006078700000000, 0.0005189500000000 ] - [ -0.0000012100000000, -0.0000002800000000, -0.0007415100000000 ] - [ -0.0005231500000000, -0.0000060600000000, -0.0016919700000000 ] - [ 0.0000178600000000, -0.0000298800000000, -0.0010633800000000 ] - [ 0.0000617800000000, -0.0000369300000000, -0.0011194800000000 ] - [ 0.0003023800000000, 0.0004898800000000, -0.0017718400000000 ] - [ 0.0002730600000000, -0.0005081400000000, -0.0017714000000000 ] - [ -0.0000619700000000, -0.0000373100000000, -0.0011194300000000 ] - [ 0.0000019500000000, 0.0000023400000000, -0.0008801200000000 ] - [ -0.0000011400000000, -0.0000013300000000, -0.0006968100000000 ] - [ 0.0000174100000000, 0.0000309500000000, -0.0010639900000000 ] - [ 0.0002526400000000, -0.0004691500000000, -0.0016904400000000 ] - [ 0.0002597800000000, 0.0004256100000000, -0.0016932700000000 ] - [ -0.0000342000000000, 0.0000009100000000, -0.0010639400000000 ] - [ -0.0000000800000000, 0.0000712900000000, -0.0011212600000000 ] - [ -0.0005789300000000, 0.0000175900000000, -0.0017719900000000 ] - [ 0.0000013600000000, 0.0000005100000000, -0.0008064000000000 ]- atom: 29 displacement: [ -0.0050000000009504, 0.0086602540372957, 0.0000000000000000 ] forces: - [ 0.0000281500000000, -0.0000482700000000, 0.0007482900000000 ] - [ -0.0048967100000000, 0.0039307100000000, -0.0011576700000000 ] - [ 0.0007727900000000, 0.0021700500000000, -0.0035019600000000 ] - [ 0.0000001700000000, -0.0000014100000000, 0.0007110800000000 ] - [ -0.0000031500000000, 0.0000023100000000, 0.0007238000000000 ] - [ -0.0000059000000000, 0.0000271700000000, 0.0007089400000000 ] - [ -0.0001215100000000, 0.0000131000000000, 0.0015260200000000 ] - [ -0.0110662200000000, 0.0139647500000000, -0.0036807200000000 ] - [ -0.0007628700000000, -0.0015798000000000, 0.0018158000000000 ] - [ 0.0016939900000000, 0.0001515300000000, 0.0009182300000000 ] - [ -0.0002041900000000, -0.0077535800000000, -0.0076046700000000 ] - [ 0.0038405600000000, -0.0028851900000000, -0.0038391600000000 ] - [ -0.0011556200000000, 0.0008468500000000, -0.0005326700000000 ] - [ -0.0112983300000000, 0.0116164000000000, -0.0081302600000000 ] - [ -0.0000723000000000, -0.0000662600000000, 0.0011316900000000 ] - [ 0.0001645100000000, -0.0010920400000000, 0.0027301200000000 ] - [ -0.0005141400000000, -0.0007965800000000, -0.0008111800000000 ] - [ 0.0001086600000000, 0.0002255100000000, 0.0011562800000000 ] - [ -0.0000520700000000, -0.0002228600000000, 0.0012436400000000 ] - [ 0.0008840900000000, 0.0011782000000000, 0.0027267100000000 ] - [ 0.0000053800000000, -0.0000071000000000, 0.0015341000000000 ] - [ 0.0000922200000000, -0.0000567200000000, 0.0012196000000000 ] - [ 0.0000035000000000, -0.0001001900000000, 0.0012669900000000 ] - [ -0.0000897500000000, 0.0000449600000000, 0.0012671600000000 ] - [ 0.0000079200000000, 0.0001081400000000, 0.0012189700000000 ] - [ -0.0000932800000000, -0.0000462300000000, 0.0012179900000000 ] - [ 0.0000828500000000, 0.0000488400000000, 0.0012678900000000 ] - [ 0.0038483600000000, 0.0003866300000000, 0.0062195800000000 ] - [ 0.0502761400000000, -0.0509542400000000, 0.0307691500000000 ] - [ 0.0001411700000000, 0.0001347500000000, -0.0067105800000000 ] - [ 0.0020500400000000, 0.0022100400000000, -0.0029311100000000 ] - [ 0.0002757900000000, 0.0003953500000000, -0.0011132700000000 ] - [ -0.0000095100000000, -0.0003115400000000, -0.0009800700000000 ] - [ -0.0014399900000000, -0.0006085600000000, 0.0002707100000000 ] - [ -0.0002681400000000, 0.0006073900000000, -0.0005615200000000 ] - [ -0.0096110400000000, 0.0127041600000000, -0.0103256200000000 ] - [ -0.0003552100000000, 0.0000931900000000, 0.0011965500000000 ] - [ -0.0116629600000000, 0.0096044900000000, 0.0064765700000000 ] - [ -0.0025003700000000, -0.0042051800000000, 0.0046135600000000 ] - [ 0.0003728600000000, 0.0004292800000000, 0.0002774900000000 ] - [ -0.0005673300000000, 0.0027625400000000, 0.0043285800000000 ] - [ 0.0000142700000000, -0.0001101500000000, -0.0005065000000000 ] - [ 0.0003015200000000, -0.0002684100000000, -0.0003522900000000 ] - [ 0.0000198800000000, -0.0000326600000000, -0.0003579500000000 ] - [ -0.0002509400000000, -0.0000026000000000, -0.0008656900000000 ] - [ 0.0002797900000000, 0.0000335900000000, -0.0003703700000000 ] - [ -0.0000551100000000, -0.0000142400000000, -0.0008426200000000 ] - [ -0.0017563900000000, 0.0083734500000000, -0.0074419300000000 ] - [ 0.0044092100000000, -0.0005172200000000, 0.0032343700000000 ] - [ -0.0000183700000000, -0.0000672400000000, -0.0002104900000000 ] - [ 0.0003776900000000, 0.0005520300000000, -0.0009251500000000 ] - [ 0.0000055200000000, 0.0000372900000000, -0.0003230900000000 ] - [ -0.0000496800000000, -0.0002454900000000, -0.0003829500000000 ] - [ 0.0001139400000000, -0.0002273400000000, -0.0008509100000000 ] - [ 0.0001267400000000, 0.0002447700000000, -0.0008808400000000 ] - [ -0.0002103700000000, 0.0003438600000000, -0.0007939300000000 ] - [ -0.0000337900000000, -0.0000486500000000, -0.0009881800000000 ] - [ -0.0106249600000000, -0.0010262600000000, -0.0054326000000000 ] - [ -0.0005779500000000, 0.0000579200000000, 0.0012971700000000 ] - [ -0.0000012700000000, -0.0000011500000000, -0.0003720000000000 ] - [ -0.0002434500000000, 0.0000011700000000, -0.0008537200000000 ] - [ 0.0000138200000000, -0.0000398600000000, -0.0005374900000000 ] - [ 0.0000554100000000, -0.0000286800000000, -0.0005941600000000 ] - [ 0.0001653900000000, 0.0002629000000000, -0.0009375000000000 ] - [ 0.0001449800000000, -0.0002749500000000, -0.0009372000000000 ] - [ -0.0000513500000000, -0.0000358800000000, -0.0005940600000000 ] - [ 0.0000019200000000, 0.0000022200000000, -0.0004998900000000 ] - [ -0.0000021500000000, -0.0000021500000000, -0.0003176100000000 ] - [ 0.0000283100000000, 0.0000324700000000, -0.0005387100000000 ] - [ 0.0001354700000000, -0.0002234600000000, -0.0008582400000000 ] - [ 0.0001394800000000, 0.0002202600000000, -0.0008625200000000 ] - [ -0.0000410600000000, 0.0000095000000000, -0.0005399600000000 ] - [ -0.0000043500000000, 0.0000613000000000, -0.0005951800000000 ] - [ -0.0003119900000000, 0.0000128400000000, -0.0009374300000000 ] - [ 0.0000012500000000, 0.0000002500000000, -0.0004354100000000 ]- atom: 29 displacement: [ 0.0050000000009504, -0.0086602540372957, 0.0000000000000000 ] forces: - [ -0.0000285200000000, 0.0000489200000000, -0.0007485600000000 ] - [ 0.0044710500000000, -0.0034452900000000, 0.0014741000000000 ] - [ -0.0008349600000000, -0.0021996400000000, 0.0035803700000000 ] - [ 0.0000006800000000, 0.0000010000000000, -0.0007305300000000 ] - [ 0.0000034800000000, -0.0000026700000000, -0.0007150400000000 ] - [ 0.0000064300000000, -0.0000271000000000, -0.0007380100000000 ] - [ 0.0001226100000000, -0.0000175100000000, -0.0015568500000000 ] - [ 0.0111784300000000, -0.0142052000000000, 0.0037508600000000 ] - [ 0.0008642900000000, 0.0015552900000000, -0.0018029100000000 ] - [ -0.0018146000000000, -0.0002110400000000, -0.0008964600000000 ] - [ 0.0002319700000000, 0.0078077600000000, 0.0076858500000000 ] - [ -0.0038626500000000, 0.0029458700000000, 0.0038571600000000 ] - [ 0.0011685800000000, -0.0007685000000000, 0.0005649500000000 ] - [ 0.0116225600000000, -0.0114154500000000, 0.0085099800000000 ] - [ 0.0000780100000000, -0.0000347800000000, -0.0011808900000000 ] - [ -0.0000601100000000, 0.0010387800000000, -0.0027259900000000 ] - [ 0.0004105700000000, 0.0007350600000000, 0.0008509300000000 ] - [ -0.0000125100000000, -0.0001647200000000, -0.0012039800000000 ] - [ -0.0000411000000000, 0.0002748200000000, -0.0012895800000000 ] - [ -0.0008868300000000, -0.0010650900000000, -0.0026811500000000 ] - [ -0.0000059000000000, 0.0000061900000000, -0.0015461900000000 ] - [ -0.0000851400000000, -0.0000464600000000, -0.0012850900000000 ] - [ 0.0000941800000000, 0.0000484000000000, -0.0012368900000000 ] - [ -0.0000055300000000, -0.0001084500000000, -0.0012366200000000 ] - [ 0.0000883400000000, -0.0000453900000000, -0.0012834300000000 ] - [ -0.0000007600000000, 0.0000992600000000, -0.0012851400000000 ] - [ -0.0000917400000000, 0.0000542700000000, -0.0012371600000000 ] - [ -0.0038196400000000, -0.0003066200000000, -0.0061614000000000 ] - [ -0.0501741400000000, 0.0502857800000000, -0.0314530400000000 ] - [ -0.0001364500000000, -0.0002124900000000, 0.0068632100000000 ] - [ -0.0019621000000000, -0.0022979700000000, 0.0028847100000000 ] - [ -0.0002438700000000, -0.0003682400000000, 0.0010618100000000 ] - [ 0.0000233700000000, 0.0002695200000000, 0.0009294700000000 ] - [ 0.0014048700000000, 0.0005363300000000, -0.0003369800000000 ] - [ 0.0002730400000000, -0.0006085700000000, 0.0003918300000000 ] - [ 0.0094604200000000, -0.0125813900000000, 0.0102627200000000 ] - [ 0.0004429000000000, -0.0000234100000000, -0.0011564900000000 ] - [ 0.0118375400000000, -0.0096124600000000, -0.0064845200000000 ] - [ 0.0023924200000000, 0.0041429300000000, -0.0045794100000000 ] - [ -0.0004750200000000, -0.0003919200000000, -0.0002273800000000 ] - [ 0.0005259700000000, -0.0026290700000000, -0.0044261700000000 ] - [ -0.0000593700000000, 0.0001254700000000, 0.0004531000000000 ] - [ -0.0003038400000000, 0.0002723300000000, 0.0002910000000000 ] - [ -0.0000202600000000, 0.0000302400000000, 0.0004299400000000 ] - [ 0.0003018900000000, -0.0000107000000000, 0.0009422200000000 ] - [ -0.0002643900000000, -0.0001383300000000, 0.0004290700000000 ] - [ 0.0001534500000000, -0.0000234500000000, 0.0007946800000000 ] - [ 0.0017876600000000, -0.0082795100000000, 0.0074727100000000 ] - [ -0.0043772200000000, 0.0004641200000000, -0.0033226400000000 ] - [ -0.0000607200000000, -0.0000012800000000, 0.0001564400000000 ] - [ -0.0003788300000000, -0.0005467500000000, 0.0007486700000000 ] - [ -0.0000076600000000, -0.0000425300000000, 0.0005018000000000 ] - [ 0.0001277200000000, 0.0003149600000000, 0.0004433400000000 ] - [ -0.0001282800000000, 0.0002768600000000, 0.0009276800000000 ] - [ -0.0001616700000000, -0.0002802200000000, 0.0009568500000000 ] - [ 0.0001181900000000, -0.0003040300000000, 0.0008547300000000 ] - [ 0.0000151200000000, 0.0001494400000000, 0.0009307700000000 ] - [ 0.0105397500000000, 0.0009947300000000, 0.0053192900000000 ] - [ 0.0005830400000000, -0.0000633300000000, -0.0013482200000000 ] - [ -0.0000004600000000, -0.0000005200000000, 0.0004450100000000 ] - [ 0.0002984000000000, -0.0000132700000000, 0.0009428300000000 ] - [ 0.0000046900000000, -0.0000620900000000, 0.0006010500000000 ] - [ 0.0000415800000000, -0.0000093700000000, 0.0005473100000000 ] - [ -0.0001325600000000, -0.0002303400000000, 0.0008744900000000 ] - [ -0.0001308400000000, 0.0002287100000000, 0.0008731200000000 ] - [ -0.0000278000000000, -0.0000326500000000, 0.0005467700000000 ] - [ 0.0000018600000000, 0.0000026300000000, 0.0003252300000000 ] - [ -0.0000010200000000, -0.0000027800000000, 0.0005037300000000 ] - [ 0.0000517200000000, 0.0000358300000000, 0.0006019900000000 ] - [ -0.0001527400000000, 0.0002764500000000, 0.0009474200000000 ] - [ -0.0001756400000000, -0.0002594400000000, 0.0009504900000000 ] - [ -0.0000552700000000, 0.0000286600000000, 0.0006029800000000 ] - [ -0.0000136800000000, 0.0000399400000000, 0.0005473200000000 ] - [ 0.0002656900000000, -0.0000011000000000, 0.0008733800000000 ] - [ 0.0000013800000000, 0.0000005700000000, 0.0003734000000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000042300000000, 0.0000588800000000, -0.0043514200000000 ] - [ -0.0007899400000000, 0.0027947600000000, 0.0189370000000000 ] - [ -0.0016758800000000, -0.0037281800000000, 0.0192042400000000 ] - [ -0.0000004900000000, 0.0000001700000000, -0.0043608600000000 ] - [ 0.0000001400000000, 0.0000008900000000, -0.0043506900000000 ] - [ 0.0000770000000000, 0.0000322800000000, -0.0043869700000000 ] - [ -0.0001418500000000, -0.0001573400000000, -0.0093551600000000 ] - [ 0.0178747100000000, -0.0031970900000000, 0.0658434600000000 ] - [ 0.0021923700000000, 0.0044709300000000, -0.0075705200000000 ] - [ -0.0046395900000000, 0.0003163500000000, -0.0058211600000000 ] - [ -0.0020644800000000, 0.0064670200000000, 0.0232637900000000 ] - [ -0.0010261400000000, -0.0059209200000000, 0.0233150200000000 ] - [ 0.0016584500000000, -0.0037391900000000, -0.0060569400000000 ] - [ -0.0028370800000000, 0.0000080700000000, 0.0380319300000000 ] - [ -0.0005240800000000, -0.0000880100000000, -0.0075410600000000 ] - [ 0.0008819900000000, 0.0012367200000000, -0.0088133100000000 ] - [ 0.0007392800000000, -0.0012386700000000, -0.0089292700000000 ] - [ 0.0002852500000000, -0.0003852400000000, -0.0075484200000000 ] - [ 0.0002197200000000, 0.0004909300000000, -0.0075140900000000 ] - [ -0.0001418000000000, -0.0001127000000000, -0.0068970400000000 ] - [ -0.0000013500000000, -0.0000049700000000, -0.0093153900000000 ] - [ -0.0005243100000000, -0.0000395100000000, -0.0076027200000000 ] - [ 0.0003241100000000, 0.0004253000000000, -0.0075485200000000 ] - [ 0.0002047000000000, -0.0004961400000000, -0.0075482700000000 ] - [ 0.0003022300000000, -0.0004309100000000, -0.0076009400000000 ] - [ 0.0002267600000000, 0.0004787600000000, -0.0076044600000000 ] - [ -0.0005328600000000, 0.0000646100000000, -0.0075486300000000 ] - [ 0.0104643500000000, 0.0161533300000000, -0.0055153000000000 ] - [ -0.0579057700000000, 0.0021883200000000, -0.1559689900000000 ] - [ -0.0015975800000000, 0.0021948600000000, 0.0198494300000000 ] - [ -0.0043016900000000, -0.0098258000000000, 0.0055653800000000 ] - [ -0.0009362100000000, -0.0016069400000000, 0.0053468400000000 ] - [ -0.0003690900000000, 0.0014458700000000, 0.0053445200000000 ] - [ 0.0090746500000000, -0.0012371400000000, -0.0018185800000000 ] - [ 0.0005817700000000, -0.0009498800000000, 0.0021927300000000 ] - [ 0.0094085200000000, -0.0150473800000000, -0.0066345000000000 ] - [ 0.0004610000000000, 0.0002591600000000, -0.0015441700000000 ] - [ 0.0063744300000000, -0.0089646100000000, -0.0270119800000000 ] - [ 0.0064007000000000, 0.0090888000000000, -0.0270126600000000 ] - [ -0.0009040700000000, 0.0002607400000000, -0.0015290400000000 ] - [ -0.0046515100000000, 0.0075842500000000, 0.0040576100000000 ] - [ 0.0015979400000000, 0.0003880600000000, 0.0055682100000000 ] - [ -0.0008833100000000, 0.0001410200000000, 0.0022937700000000 ] - [ 0.0000056200000000, -0.0000089100000000, 0.0024723500000000 ] - [ 0.0017625100000000, -0.0000373400000000, 0.0055132400000000 ] - [ 0.0001089800000000, -0.0001050600000000, 0.0035330700000000 ] - [ 0.0000929400000000, 0.0000143100000000, 0.0034314600000000 ] - [ 0.0033234900000000, -0.0067448800000000, 0.0103435800000000 ] - [ 0.0030259900000000, 0.0069293600000000, 0.0103446300000000 ] - [ 0.0000891200000000, -0.0000283900000000, 0.0035511200000000 ] - [ -0.0004510900000000, 0.0004083800000000, 0.0008956800000000 ] - [ 0.0000117600000000, -0.0000007100000000, 0.0025511600000000 ] - [ -0.0001225400000000, 0.0000081200000000, 0.0035143600000000 ] - [ -0.0008417300000000, 0.0015498500000000, 0.0055180500000000 ] - [ -0.0009176200000000, -0.0015022500000000, 0.0055054600000000 ] - [ 0.0000933600000000, 0.0001339600000000, 0.0034931000000000 ] - [ -0.0000033100000000, 0.0000440800000000, 0.0036166100000000 ] - [ 0.0112806300000000, 0.0003241400000000, 0.0076990000000000 ] - [ -0.0003981400000000, -0.0004026500000000, 0.0010261400000000 ] - [ -0.0000010800000000, -0.0000014300000000, 0.0024749600000000 ] - [ 0.0017848900000000, -0.0000316900000000, 0.0055194900000000 ] - [ -0.0000178700000000, -0.0001169200000000, 0.0034801300000000 ] - [ 0.0000053600000000, 0.0000376200000000, 0.0034245700000000 ] - [ -0.0008858300000000, -0.0014714800000000, 0.0054418400000000 ] - [ -0.0008307800000000, 0.0015030900000000, 0.0054412800000000 ] - [ 0.0000308700000000, -0.0000242300000000, 0.0034243000000000 ] - [ 0.0000015800000000, 0.0000024900000000, 0.0024076900000000 ] - [ -0.0000026900000000, -0.0000027600000000, 0.0025884300000000 ] - [ 0.0001109400000000, 0.0000441300000000, 0.0034790400000000 ] - [ -0.0008369800000000, 0.0015621800000000, 0.0055121500000000 ] - [ -0.0009047200000000, -0.0014924800000000, 0.0055235900000000 ] - [ -0.0000919200000000, 0.0000756800000000, 0.0034806400000000 ] - [ -0.0000366500000000, -0.0000150400000000, 0.0034263400000000 ] - [ 0.0017169700000000, -0.0000311100000000, 0.0054419100000000 ] - [ 0.0000011600000000, 0.0000004700000000, 0.0024117400000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000035800000000, -0.0000596400000000, 0.0043811900000000 ] - [ 0.0006666200000000, -0.0026348100000000, -0.0188766800000000 ] - [ 0.0015308500000000, 0.0035473500000000, -0.0191085800000000 ] - [ 0.0000005800000000, -0.0000007300000000, 0.0043718100000000 ] - [ -0.0000001500000000, -0.0000011000000000, 0.0043892500000000 ] - [ -0.0000776400000000, -0.0000324600000000, 0.0043883200000000 ] - [ 0.0001434100000000, 0.0001569600000000, 0.0093892100000000 ] - [ -0.0198234400000000, 0.0031686300000000, -0.0708765600000000 ] - [ -0.0021218900000000, -0.0045639300000000, 0.0076273900000000 ] - [ 0.0046014100000000, -0.0003886200000000, 0.0058806000000000 ] - [ 0.0021797800000000, -0.0064287600000000, -0.0235756300000000 ] - [ 0.0009335300000000, 0.0059783200000000, -0.0236281900000000 ] - [ -0.0016901600000000, 0.0038822700000000, 0.0060937700000000 ] - [ 0.0043166200000000, 0.0000150400000000, -0.0373235600000000 ] - [ 0.0005332000000000, -0.0000145300000000, 0.0075404800000000 ] - [ -0.0007793500000000, -0.0012908900000000, 0.0088815500000000 ] - [ -0.0008280100000000, 0.0011730400000000, 0.0089971500000000 ] - [ -0.0001921500000000, 0.0004523600000000, 0.0075502000000000 ] - [ -0.0003149400000000, -0.0004425800000000, 0.0075170800000000 ] - [ 0.0001453300000000, 0.0002178400000000, 0.0070045400000000 ] - [ 0.0000007200000000, 0.0000040200000000, 0.0093675400000000 ] - [ 0.0005356900000000, -0.0000635200000000, 0.0075863700000000 ] - [ -0.0002277900000000, -0.0004792000000000, 0.0076337500000000 ] - [ -0.0003018200000000, 0.0004348900000000, 0.0076341900000000 ] - [ -0.0002084200000000, 0.0004982000000000, 0.0075855300000000 ] - [ -0.0003239300000000, -0.0004297000000000, 0.0075863600000000 ] - [ 0.0005263000000000, 0.0000382700000000, 0.0076346100000000 ] - [ -0.0105252300000000, -0.0162937600000000, 0.0057408800000000 ] - [ 0.0588839900000000, -0.0022664600000000, 0.1602170200000000 ] - [ 0.0016526300000000, -0.0023332100000000, -0.0200598000000000 ] - [ 0.0044769200000000, 0.0099283200000000, -0.0056485500000000 ] - [ 0.0009736200000000, 0.0016455100000000, -0.0054337700000000 ] - [ 0.0003819600000000, -0.0014989300000000, -0.0054361100000000 ] - [ -0.0093074200000000, 0.0011865500000000, 0.0018083400000000 ] - [ -0.0005861700000000, 0.0009666800000000, -0.0023766400000000 ] - [ -0.0094677700000000, 0.0151749000000000, 0.0069765800000000 ] - [ -0.0003859500000000, -0.0001930400000000, 0.0016326500000000 ] - [ -0.0065103300000000, 0.0090901400000000, 0.0271951300000000 ] - [ -0.0065605500000000, -0.0092037800000000, 0.0271944100000000 ] - [ 0.0008109600000000, -0.0002222600000000, 0.0016178400000000 ] - [ 0.0046919900000000, -0.0075784200000000, -0.0041192000000000 ] - [ -0.0016502500000000, -0.0003792300000000, -0.0056572600000000 ] - [ 0.0008923400000000, -0.0001410500000000, -0.0023710300000000 ] - [ -0.0000065600000000, 0.0000064400000000, -0.0024173600000000 ] - [ -0.0017237400000000, 0.0000246200000000, -0.0054753200000000 ] - [ -0.0000892300000000, 0.0000035400000000, -0.0034966000000000 ] - [ 0.0000054100000000, -0.0000527900000000, -0.0035072300000000 ] - [ -0.0032343400000000, 0.0066394100000000, -0.0103503800000000 ] - [ -0.0029594700000000, -0.0068374600000000, -0.0103493400000000 ] - [ -0.0001693600000000, -0.0000407400000000, -0.0036261800000000 ] - [ 0.0004481000000000, -0.0003953500000000, -0.0010879300000000 ] - [ -0.0000137700000000, -0.0000042000000000, -0.0023896900000000 ] - [ 0.0002002400000000, 0.0000587200000000, -0.0034802000000000 ] - [ 0.0008329000000000, -0.0015107300000000, -0.0054800200000000 ] - [ 0.0008884400000000, 0.0014772200000000, -0.0054682300000000 ] - [ -0.0001885300000000, -0.0000941600000000, -0.0034571300000000 ] - [ -0.0000164100000000, 0.0000590000000000, -0.0036947000000000 ] - [ -0.0113217800000000, -0.0003103500000000, -0.0077619600000000 ] - [ 0.0003921900000000, 0.0003970100000000, -0.0011072300000000 ] - [ -0.0000010300000000, -0.0000000500000000, -0.0024186800000000 ] - [ -0.0017421500000000, 0.0000197700000000, -0.0054689400000000 ] - [ 0.0000365100000000, 0.0000153400000000, -0.0034410600000000 ] - [ 0.0000919400000000, -0.0000758400000000, -0.0034961300000000 ] - [ 0.0009247800000000, 0.0015147300000000, -0.0055434800000000 ] - [ 0.0008505500000000, -0.0015599700000000, -0.0055440400000000 ] - [ -0.0001109200000000, -0.0000445400000000, -0.0034962700000000 ] - [ 0.0000018400000000, 0.0000024600000000, -0.0026009800000000 ] - [ -0.0000007100000000, -0.0000019300000000, -0.0024195500000000 ] - [ -0.0000316300000000, 0.0000245400000000, -0.0034402000000000 ] - [ 0.0008250300000000, -0.0015196100000000, -0.0054614600000000 ] - [ 0.0008742200000000, 0.0014631300000000, -0.0054743100000000 ] - [ -0.0000047700000000, -0.0000378900000000, -0.0034420900000000 ] - [ 0.0000182400000000, 0.0001172100000000, -0.0034988200000000 ] - [ -0.0017759400000000, 0.0000432700000000, -0.0055446600000000 ] - [ 0.0000012300000000, 0.0000005300000000, -0.0024920100000000 ]- atom: 30 displacement: [ 0.0100000000000000, 0.0000000000154921, 0.0000000000000000 ] forces: - [ 0.0006250600000000, 0.0007934700000000, -0.0003819400000000 ] - [ 0.0000260000000000, 0.0001384000000000, -0.0001908700000000 ] - [ 0.0000141900000000, -0.0001070600000000, -0.0000294500000000 ] - [ 0.0000004400000000, -0.0000000600000000, 0.0000250100000000 ] - [ 0.0000003000000000, 0.0000000500000000, 0.0000394600000000 ] - [ -0.0009274600000000, 0.0001187500000000, 0.0011636900000000 ] - [ 0.0025189700000000, -0.0047805500000000, -0.0002069300000000 ] - [ 0.0177891600000000, 0.0005085600000000, -0.0018184300000000 ] - [ 0.0094303100000000, -0.0102611000000000, 0.0060512700000000 ] - [ 0.0086023800000000, -0.0092043200000000, -0.0031954200000000 ] - [ -0.0053708700000000, -0.0058081900000000, 0.0007269700000000 ] - [ -0.0019457000000000, 0.0065539300000000, 0.0003832500000000 ] - [ 0.0094132800000000, 0.0140312100000000, 0.0044839500000000 ] - [ 0.0001981400000000, -0.0001298100000000, -0.0000873200000000 ] - [ 0.0000078000000000, -0.0000519700000000, 0.0000365700000000 ] - [ 0.0000491500000000, -0.0000410900000000, 0.0000910500000000 ] - [ -0.0000546900000000, -0.0000244000000000, 0.0000899300000000 ] - [ 0.0000436900000000, 0.0000355900000000, 0.0000379000000000 ] - [ -0.0000472800000000, 0.0000225100000000, 0.0000378400000000 ] - [ -0.0000154500000000, 0.0000584200000000, 0.0000393400000000 ] - [ -0.0000004000000000, -0.0000000600000000, 0.0000679600000000 ] - [ -0.0000380800000000, 0.0000059700000000, -0.0000467700000000 ] - [ 0.0000415500000000, -0.0000280500000000, 0.0000744000000000 ] - [ -0.0000483600000000, -0.0000266800000000, 0.0000766200000000 ] - [ -0.0000328800000000, 0.0000588300000000, 0.0001206000000000 ] - [ 0.0000330700000000, 0.0000187700000000, -0.0000343600000000 ] - [ 0.0000033600000000, 0.0000492600000000, 0.0000789300000000 ] - [ 0.0007512500000000, 0.0020584700000000, -0.0009541700000000 ] - [ -0.0001378800000000, 0.0000994000000000, -0.0016809900000000 ] - [ -0.1268469300000000, 0.0298731000000000, -0.0095000100000000 ] - [ 0.0032818300000000, 0.0090679600000000, 0.0086411400000000 ] - [ 0.0002345200000000, 0.0018287800000000, -0.0056590600000000 ] - [ 0.0016457100000000, 0.0024258900000000, 0.0106172900000000 ] - [ 0.0145827000000000, -0.0024972300000000, -0.0145435000000000 ] - [ -0.0000651100000000, -0.0272579400000000, 0.0065610500000000 ] - [ -0.0000568000000000, -0.0024752500000000, 0.0000587900000000 ] - [ 0.0061847500000000, 0.0069606700000000, -0.0002823400000000 ] - [ 0.0004832800000000, 0.0003966400000000, 0.0002745800000000 ] - [ 0.0002254000000000, -0.0003099400000000, 0.0000375700000000 ] - [ 0.0025301900000000, -0.0048167700000000, 0.0002384000000000 ] - [ 0.0096801300000000, -0.0135895300000000, 0.0144228400000000 ] - [ -0.0011492500000000, -0.0012683700000000, -0.0046886500000000 ] - [ 0.0487171100000000, 0.0067059000000000, -0.0102793300000000 ] - [ -0.0000009800000000, -0.0000010800000000, 0.0000162800000000 ] - [ 0.0000117300000000, -0.0000058600000000, -0.0000051600000000 ] - [ 0.0000066300000000, -0.0000462800000000, 0.0000035900000000 ] - [ 0.0000478400000000, -0.0000188000000000, -0.0000548300000000 ] - [ -0.0000217900000000, 0.0000942600000000, -0.0001074400000000 ] - [ -0.0000119100000000, -0.0000724500000000, -0.0000991300000000 ] - [ -0.0000408200000000, -0.0000342100000000, -0.0000547300000000 ] - [ 0.0000053800000000, -0.0000073100000000, -0.0001178700000000 ] - [ -0.0000008000000000, -0.0000026000000000, 0.0000691300000000 ] - [ 0.0000417500000000, 0.0000319200000000, 0.0000003300000000 ] - [ -0.0000003700000000, 0.0000127500000000, -0.0000052000000000 ] - [ -0.0000103700000000, -0.0000058100000000, -0.0000055200000000 ] - [ -0.0000490500000000, 0.0000157500000000, 0.0000040400000000 ] - [ -0.0000089500000000, 0.0000524900000000, -0.0000503800000000 ] - [ 0.0000156500000000, 0.0000072800000000, -0.0000430700000000 ] - [ 0.0000043100000000, 0.0000131400000000, -0.0000393800000000 ] - [ 0.0000391600000000, -0.0000050300000000, 0.0001108100000000 ] - [ -0.0000535200000000, 0.0002609400000000, 0.0001268500000000 ] - [ 0.0000068400000000, -0.0000466800000000, 0.0000043600000000 ] - [ 0.0000640200000000, -0.0000297900000000, -0.0000436600000000 ] - [ 0.0000236800000000, 0.0000282800000000, -0.0000743900000000 ] - [ 0.0000137300000000, -0.0000353700000000, -0.0000757700000000 ] - [ -0.0000365400000000, -0.0000302300000000, -0.0000523200000000 ] - [ 0.0000010100000000, 0.0000028000000000, -0.0001097300000000 ] - [ -0.0000101200000000, -0.0000405200000000, -0.0000775800000000 ] - [ 0.0000392000000000, 0.0000381000000000, 0.0000025200000000 ] - [ -0.0001187200000000, 0.0003165000000000, -0.0001399900000000 ] - [ -0.0002130700000000, 0.0002785900000000, 0.0000864200000000 ] - [ -0.0000530700000000, 0.0000246100000000, 0.0000095100000000 ] - [ -0.0000313800000000, 0.0000642900000000, -0.0000486900000000 ] - [ -0.0000373300000000, 0.0000065500000000, -0.0000755500000000 ] - [ 0.0000012300000000, 0.0000016300000000, -0.0000503100000000 ]- atom: 30 displacement: [ -0.0100000000000000, -0.0000000000154921, 0.0000000000000000 ] forces: - [ -0.0006322700000000, -0.0008041900000000, 0.0004003400000000 ] - [ -0.0000356700000000, -0.0001276400000000, 0.0001847900000000 ] - [ -0.0000236300000000, 0.0000972800000000, 0.0000524800000000 ] - [ 0.0000001200000000, 0.0000003500000000, -0.0000184000000000 ] - [ -0.0000002400000000, 0.0000002300000000, -0.0000045200000000 ] - [ 0.0009506100000000, -0.0001200900000000, -0.0011566000000000 ] - [ -0.0025638000000000, 0.0048386500000000, 0.0002214200000000 ] - [ -0.0177441900000000, -0.0006167100000000, 0.0019055200000000 ] - [ -0.0089130000000000, 0.0107522400000000, -0.0063299700000000 ] - [ -0.0112620900000000, 0.0097969900000000, 0.0023518500000000 ] - [ 0.0054800600000000, 0.0059548000000000, -0.0008807100000000 ] - [ 0.0018916000000000, -0.0065995800000000, -0.0005143100000000 ] - [ -0.0086757000000000, -0.0146015200000000, -0.0048012800000000 ] - [ -0.0001312500000000, 0.0001334400000000, 0.0001173700000000 ] - [ 0.0000009300000000, -0.0000494100000000, -0.0000405500000000 ] - [ 0.0000443600000000, -0.0000149300000000, -0.0000172800000000 ] - [ -0.0000396700000000, -0.0000373700000000, -0.0000148500000000 ] - [ 0.0000485100000000, 0.0000299900000000, -0.0000413400000000 ] - [ -0.0000458500000000, 0.0000266400000000, -0.0000389800000000 ] - [ 0.0000109300000000, 0.0000474900000000, 0.0000366700000000 ] - [ -0.0000004200000000, -0.0000002900000000, -0.0000245000000000 ] - [ 0.0000489100000000, -0.0001072800000000, 0.0000257900000000 ] - [ 0.0000542400000000, -0.0000255400000000, 0.0000019200000000 ] - [ -0.0000484100000000, -0.0000333900000000, 0.0000004600000000 ] - [ 0.0001263000000000, 0.0000061600000000, -0.0001423500000000 ] - [ -0.0001283900000000, 0.0000312500000000, 0.0000116100000000 ] - [ -0.0000098400000000, 0.0000541000000000, -0.0000015200000000 ] - [ -0.0007206300000000, -0.0020083800000000, 0.0010219800000000 ] - [ 0.0000681600000000, -0.0001017200000000, 0.0015671500000000 ] - [ 0.1283601200000000, -0.0304410500000000, 0.0108943600000000 ] - [ -0.0032898000000000, -0.0091033000000000, -0.0086292900000000 ] - [ -0.0001970300000000, -0.0018136900000000, 0.0056304700000000 ] - [ -0.0015761700000000, -0.0025392700000000, -0.0108796100000000 ] - [ -0.0148551200000000, 0.0024735800000000, 0.0148623200000000 ] - [ 0.0003026800000000, 0.0272082200000000, -0.0067492000000000 ] - [ 0.0000915200000000, 0.0024222600000000, 0.0001302400000000 ] - [ -0.0062040100000000, -0.0069978300000000, 0.0004178300000000 ] - [ -0.0005111200000000, -0.0003403300000000, -0.0001645500000000 ] - [ -0.0002752100000000, 0.0002707100000000, 0.0000695600000000 ] - [ -0.0026984900000000, 0.0050089200000000, -0.0001068700000000 ] - [ -0.0097910200000000, 0.0135884000000000, -0.0143071800000000 ] - [ 0.0010846400000000, 0.0012837900000000, 0.0046548400000000 ] - [ -0.0485578500000000, -0.0066793300000000, 0.0099390500000000 ] - [ -0.0000004900000000, -0.0000008600000000, 0.0000408000000000 ] - [ 0.0000287200000000, -0.0000063700000000, 0.0000489300000000 ] - [ 0.0000115100000000, -0.0000540900000000, 0.0000353500000000 ] - [ 0.0000492900000000, -0.0000188800000000, -0.0000182100000000 ] - [ 0.0000560600000000, -0.0000507700000000, 0.0000113600000000 ] - [ 0.0000266300000000, 0.0000161900000000, 0.0000030100000000 ] - [ -0.0000396300000000, -0.0000341800000000, -0.0000180900000000 ] - [ -0.0000014300000000, 0.0000122700000000, -0.0000657700000000 ] - [ -0.0000011900000000, -0.0000021300000000, 0.0000945300000000 ] - [ 0.0000381200000000, 0.0000354500000000, 0.0000387000000000 ] - [ -0.0000092300000000, 0.0000284000000000, 0.0000493400000000 ] - [ -0.0000196500000000, -0.0000202300000000, 0.0000486600000000 ] - [ -0.0000471600000000, 0.0000229700000000, 0.0000352400000000 ] - [ -0.0000103600000000, 0.0000506700000000, -0.0000231000000000 ] - [ -0.0000841100000000, 0.0000062300000000, -0.0000562100000000 ] - [ -0.0000038500000000, -0.0000092000000000, -0.0000357700000000 ] - [ -0.0000416000000000, 0.0000038300000000, -0.0000506500000000 ] - [ 0.0000999400000000, -0.0002786000000000, -0.0000718400000000 ] - [ 0.0000117100000000, -0.0000544200000000, 0.0000388400000000 ] - [ 0.0000332000000000, -0.0000077700000000, -0.0000236200000000 ] - [ 0.0000143800000000, 0.0000140100000000, -0.0000209400000000 ] - [ 0.0000047900000000, -0.0000192800000000, -0.0000203400000000 ] - [ -0.0000434400000000, -0.0000381600000000, -0.0000153300000000 ] - [ 0.0000024700000000, 0.0000026800000000, -0.0000793100000000 ] - [ 0.0000069300000000, 0.0000369700000000, 0.0002461800000000 ] - [ 0.0000402900000000, 0.0000309100000000, 0.0000403300000000 ] - [ 0.0001110500000000, -0.0002747900000000, 0.0001982300000000 ] - [ 0.0001831600000000, -0.0003113900000000, -0.0000313900000000 ] - [ -0.0000433600000000, 0.0000137400000000, 0.0000331000000000 ] - [ 0.0000131200000000, 0.0000382100000000, -0.0000194800000000 ] - [ -0.0000198500000000, 0.0000060700000000, -0.0000207900000000 ] - [ 0.0000011500000000, -0.0000001700000000, -0.0000259100000000 ]- atom: 30 displacement: [ -0.0050000000009504, 0.0086602540372957, 0.0000000000000000 ] forces: - [ 0.0002170200000000, -0.0004558200000000, 0.0013962400000000 ] - [ 0.0001035000000000, -0.0002696900000000, 0.0000863700000000 ] - [ 0.0000919900000000, 0.0001160400000000, 0.0004051600000000 ] - [ -0.0000002200000000, 0.0000000400000000, 0.0000365000000000 ] - [ -0.0000003700000000, 0.0000000700000000, 0.0000503300000000 ] - [ 0.0005142700000000, 0.0007348900000000, -0.0004745100000000 ] - [ -0.0043970200000000, -0.0000058800000000, -0.0007614700000000 ] - [ -0.0093159000000000, 0.0120813600000000, 0.0037084200000000 ] - [ -0.0101624500000000, 0.0075105200000000, 0.0032756900000000 ] - [ -0.0117408000000000, 0.0203279700000000, -0.0005914500000000 ] - [ 0.0056725800000000, 0.0001223100000000, 0.0007849300000000 ] - [ -0.0018097800000000, -0.0079287800000000, 0.0021181400000000 ] - [ 0.0051030700000000, -0.0142109200000000, -0.0087438700000000 ] - [ -0.0007616800000000, 0.0004216900000000, 0.0001368500000000 ] - [ 0.0000070700000000, -0.0000541800000000, 0.0000562400000000 ] - [ 0.0000625900000000, -0.0000433900000000, 0.0001087200000000 ] - [ -0.0000561200000000, -0.0000593000000000, 0.0000472600000000 ] - [ 0.0000429400000000, 0.0000394700000000, 0.0000570400000000 ] - [ -0.0000482300000000, 0.0000206900000000, 0.0000583200000000 ] - [ 0.0000087900000000, 0.0000698800000000, 0.0001018900000000 ] - [ -0.0000007100000000, -0.0000008700000000, 0.0000923100000000 ] - [ 0.0000355600000000, -0.0001473900000000, 0.0001122900000000 ] - [ 0.0000481000000000, -0.0000318200000000, 0.0000974300000000 ] - [ -0.0000484800000000, -0.0000281900000000, 0.0000940300000000 ] - [ 0.0001461400000000, 0.0000196000000000, -0.0000509300000000 ] - [ -0.0001048900000000, 0.0001211000000000, -0.0000183700000000 ] - [ -0.0000051200000000, 0.0000536900000000, 0.0000954100000000 ] - [ 0.0002703800000000, 0.0000753600000000, -0.0017773300000000 ] - [ 0.0011423900000000, 0.0007709200000000, 0.0027291000000000 ] - [ 0.0898762000000000, -0.0849956800000000, 0.0144910000000000 ] - [ 0.0061968200000000, 0.0023727500000000, 0.0047944500000000 ] - [ 0.0012138500000000, 0.0008306400000000, -0.0035564300000000 ] - [ 0.0001137400000000, -0.0024006800000000, -0.0044103700000000 ] - [ -0.0094845900000000, -0.0017419200000000, 0.0085839700000000 ] - [ -0.0166921900000000, 0.0469498200000000, -0.0159224300000000 ] - [ -0.0007578300000000, 0.0027527400000000, 0.0006883800000000 ] - [ -0.0030108500000000, 0.0012473400000000, 0.0003380400000000 ] - [ -0.0001381700000000, -0.0003847400000000, -0.0008044000000000 ] - [ 0.0001241800000000, 0.0005082100000000, -0.0003575700000000 ] - [ 0.0004291400000000, 0.0102147400000000, -0.0004113800000000 ] - [ -0.0165379900000000, 0.0128781100000000, -0.0188916400000000 ] - [ -0.0002630900000000, 0.0028998900000000, 0.0087888700000000 ] - [ -0.0269824900000000, -0.0104981300000000, 0.0044681600000000 ] - [ -0.0000010300000000, -0.0000014900000000, 0.0000102300000000 ] - [ 0.0000065200000000, -0.0000056700000000, -0.0000191300000000 ] - [ 0.0000133200000000, -0.0000440100000000, -0.0000031000000000 ] - [ 0.0000477000000000, -0.0000190800000000, -0.0000674400000000 ] - [ 0.0000343900000000, -0.0000106500000000, -0.0001162600000000 ] - [ 0.0001070000000000, 0.0000352700000000, -0.0000022600000000 ] - [ -0.0000388900000000, -0.0000345300000000, -0.0000571400000000 ] - [ 0.0000004800000000, 0.0000165200000000, -0.0001677300000000 ] - [ -0.0000007600000000, -0.0000023400000000, 0.0000620300000000 ] - [ 0.0000366300000000, 0.0000259600000000, -0.0000053200000000 ] - [ 0.0000012400000000, 0.0000087100000000, -0.0000187600000000 ] - [ -0.0000084700000000, -0.0000015800000000, -0.0000199400000000 ] - [ -0.0000480800000000, 0.0000223900000000, -0.0000094700000000 ] - [ -0.0000093600000000, 0.0000519700000000, -0.0000580400000000 ] - [ 0.0000567800000000, -0.0000264100000000, -0.0000573700000000 ] - [ -0.0000093000000000, 0.0000066800000000, -0.0000394900000000 ] - [ -0.0000214000000000, -0.0000204100000000, -0.0002311200000000 ] - [ 0.0003390000000000, 0.0001077200000000, -0.0000646300000000 ] - [ 0.0000135500000000, -0.0000442700000000, -0.0000070000000000 ] - [ 0.0000476900000000, -0.0000130000000000, -0.0000631400000000 ] - [ 0.0000253100000000, 0.0000323100000000, -0.0000899300000000 ] - [ 0.0000151400000000, -0.0000385500000000, -0.0000894300000000 ] - [ -0.0000551400000000, -0.0000250800000000, -0.0000524900000000 ] - [ 0.0000019700000000, 0.0000036400000000, -0.0001124700000000 ] - [ -0.0000278000000000, 0.0000277500000000, 0.0001504300000000 ] - [ 0.0000399700000000, 0.0000332000000000, 0.0000033400000000 ] - [ 0.0001302000000000, 0.0001305700000000, 0.0001713000000000 ] - [ 0.0002692800000000, -0.0001592800000000, 0.0001330100000000 ] - [ -0.0000406200000000, 0.0000137700000000, -0.0000057000000000 ] - [ 0.0000131000000000, 0.0000414000000000, -0.0000554000000000 ] - [ -0.0000415900000000, 0.0000063100000000, -0.0000897700000000 ] - [ 0.0000018000000000, -0.0000003100000000, -0.0000571700000000 ]- atom: 30 displacement: [ 0.0050000000009504, -0.0086602540372957, 0.0000000000000000 ] forces: - [ -0.0002301200000000, 0.0004735100000000, -0.0013669900000000 ] - [ -0.0001126700000000, 0.0002804000000000, -0.0000966400000000 ] - [ -0.0000996900000000, -0.0001259100000000, -0.0003847600000000 ] - [ 0.0000003400000000, -0.0000004900000000, -0.0000334800000000 ] - [ -0.0000000200000000, -0.0000004600000000, -0.0000190400000000 ] - [ -0.0005187100000000, -0.0007465600000000, 0.0004625500000000 ] - [ 0.0044596000000000, 0.0000008100000000, 0.0007683900000000 ] - [ 0.0094581000000000, -0.0123056700000000, -0.0036544100000000 ] - [ 0.0105868800000000, -0.0070369600000000, -0.0034997900000000 ] - [ 0.0102276700000000, -0.0202759900000000, 0.0001537600000000 ] - [ -0.0056678400000000, -0.0000436700000000, -0.0008932300000000 ] - [ 0.0017767600000000, 0.0080072800000000, -0.0022521100000000 ] - [ -0.0040017500000000, 0.0132419600000000, 0.0082600700000000 ] - [ 0.0008170300000000, -0.0004227000000000, -0.0001122300000000 ] - [ 0.0000004000000000, -0.0000475400000000, -0.0000652400000000 ] - [ 0.0000302300000000, -0.0000132600000000, -0.0000425600000000 ] - [ -0.0000387800000000, -0.0000042400000000, 0.0000205200000000 ] - [ 0.0000488200000000, 0.0000246100000000, -0.0000653400000000 ] - [ -0.0000445000000000, 0.0000282100000000, -0.0000643900000000 ] - [ -0.0000135900000000, 0.0000350700000000, -0.0000332600000000 ] - [ -0.0000005700000000, -0.0000001900000000, -0.0000565500000000 ] - [ -0.0000274300000000, 0.0000434200000000, -0.0001399100000000 ] - [ 0.0000469200000000, -0.0000220600000000, -0.0000289500000000 ] - [ -0.0000484400000000, -0.0000328000000000, -0.0000247100000000 ] - [ -0.0000516400000000, 0.0000458400000000, 0.0000263000000000 ] - [ 0.0000082200000000, -0.0000701300000000, -0.0000093300000000 ] - [ -0.0000017900000000, 0.0000487500000000, -0.0000255600000000 ] - [ -0.0002486400000000, -0.0000363500000000, 0.0018513900000000 ] - [ -0.0011937500000000, -0.0007651200000000, -0.0028174000000000 ] - [ -0.0899535500000000, 0.0854034600000000, -0.0131643800000000 ] - [ -0.0061362900000000, -0.0025319600000000, -0.0048595900000000 ] - [ -0.0011993800000000, -0.0008079300000000, 0.0035355100000000 ] - [ -0.0000761800000000, 0.0023415900000000, 0.0043677100000000 ] - [ 0.0094205000000000, 0.0015846000000000, -0.0085637900000000 ] - [ 0.0166060100000000, -0.0465996000000000, 0.0153806100000000 ] - [ 0.0007738300000000, -0.0028002800000000, -0.0004946200000000 ] - [ 0.0032108700000000, -0.0011982200000000, -0.0002340000000000 ] - [ 0.0001208400000000, 0.0004450000000000, 0.0009104200000000 ] - [ -0.0001734800000000, -0.0005540400000000, 0.0004574300000000 ] - [ -0.0005632700000000, -0.0103240700000000, 0.0005263100000000 ] - [ 0.0167360500000000, -0.0128930400000000, 0.0192659700000000 ] - [ 0.0001544700000000, -0.0028821000000000, -0.0090144800000000 ] - [ 0.0268565600000000, 0.0106611900000000, -0.0045750600000000 ] - [ -0.0000009100000000, -0.0000011200000000, 0.0000491800000000 ] - [ 0.0000346600000000, -0.0000072500000000, 0.0000679800000000 ] - [ 0.0000042300000000, -0.0000569700000000, 0.0000452000000000 ] - [ 0.0000491200000000, -0.0000193400000000, -0.0000026100000000 ] - [ -0.0000008700000000, 0.0000530200000000, 0.0000237600000000 ] - [ -0.0000924700000000, -0.0000906700000000, -0.0000898200000000 ] - [ -0.0000417300000000, -0.0000347000000000, -0.0000134400000000 ] - [ 0.0000030500000000, -0.0000121800000000, -0.0000140700000000 ] - [ -0.0000017200000000, -0.0000030800000000, 0.0001041200000000 ] - [ 0.0000427700000000, 0.0000404600000000, 0.0000475000000000 ] - [ -0.0000119100000000, 0.0000328100000000, 0.0000679800000000 ] - [ -0.0000226200000000, -0.0000262200000000, 0.0000681000000000 ] - [ -0.0000484600000000, 0.0000157500000000, 0.0000518700000000 ] - [ -0.0000103100000000, 0.0000502400000000, -0.0000127500000000 ] - [ -0.0001229300000000, 0.0000392700000000, -0.0000378000000000 ] - [ 0.0000092800000000, -0.0000035300000000, -0.0000333200000000 ] - [ 0.0000195000000000, 0.0000192200000000, 0.0002893700000000 ] - [ -0.0002964000000000, -0.0001177400000000, 0.0001283500000000 ] - [ 0.0000043700000000, -0.0000572400000000, 0.0000533300000000 ] - [ 0.0000485800000000, -0.0000255800000000, -0.0000014500000000 ] - [ 0.0000113800000000, 0.0000078200000000, -0.0000012600000000 ] - [ 0.0000025800000000, -0.0000155400000000, -0.0000028700000000 ] - [ -0.0000249000000000, -0.0000434000000000, -0.0000126500000000 ] - [ 0.0000010800000000, 0.0000010900000000, -0.0000748200000000 ] - [ 0.0000240200000000, -0.0000331800000000, 0.0000242900000000 ] - [ 0.0000387400000000, 0.0000343700000000, 0.0000423600000000 ] - [ -0.0001495400000000, -0.0000872600000000, -0.0001109700000000 ] - [ -0.0003043700000000, 0.0001259700000000, -0.0000722900000000 ] - [ -0.0000561700000000, 0.0000239500000000, 0.0000515200000000 ] - [ -0.0000317700000000, 0.0000600900000000, -0.0000101900000000 ] - [ -0.0000143700000000, 0.0000055000000000, -0.0000024800000000 ] - [ 0.0000001300000000, 0.0000010500000000, -0.0000172700000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002838200000000, 0.0006155900000000, -0.0030746800000000 ] - [ 0.0007707100000000, -0.0009174800000000, -0.0021216500000000 ] - [ 0.0008528600000000, 0.0009695400000000, -0.0023080200000000 ] - [ 0.0000003500000000, 0.0000003000000000, -0.0027697800000000 ] - [ 0.0000002000000000, -0.0000001200000000, -0.0027553500000000 ] - [ 0.0002441400000000, 0.0005273200000000, -0.0030157600000000 ] - [ -0.0012075900000000, -0.0031402100000000, -0.0064601800000000 ] - [ -0.0101344300000000, 0.0064379400000000, 0.0369536600000000 ] - [ 0.0038078600000000, 0.0073431200000000, 0.0303257500000000 ] - [ 0.0000369200000000, -0.0024907600000000, 0.0293763200000000 ] - [ -0.0006757800000000, -0.0011909000000000, 0.0133552000000000 ] - [ -0.0005590100000000, 0.0012810700000000, 0.0134056900000000 ] - [ 0.0033383800000000, -0.0071185900000000, 0.0274848300000000 ] - [ -0.0058593900000000, -0.0001423600000000, -0.0058491600000000 ] - [ -0.0003258700000000, -0.0000494200000000, -0.0048163600000000 ] - [ 0.0002434000000000, 0.0003128300000000, -0.0048368100000000 ] - [ 0.0001323600000000, -0.0003478100000000, -0.0047891600000000 ] - [ 0.0001967500000000, -0.0002603600000000, -0.0048186900000000 ] - [ 0.0001314200000000, 0.0003189900000000, -0.0048152300000000 ] - [ -0.0002992800000000, 0.0000290100000000, -0.0047672900000000 ] - [ -0.0000014500000000, -0.0000014500000000, -0.0059048400000000 ] - [ -0.0003577600000000, -0.0000500500000000, -0.0048600300000000 ] - [ 0.0002219500000000, 0.0002604000000000, -0.0047777900000000 ] - [ 0.0001132900000000, -0.0003255100000000, -0.0047784500000000 ] - [ 0.0002317900000000, -0.0002672800000000, -0.0048560200000000 ] - [ 0.0001396900000000, 0.0003514500000000, -0.0048708900000000 ] - [ -0.0003420100000000, 0.0000583900000000, -0.0047830600000000 ] - [ -0.0025019000000000, -0.0063886800000000, 0.0012603000000000 ] - [ 0.0113209000000000, -0.0013963500000000, 0.0201764700000000 ] - [ -0.0101795500000000, 0.0097727600000000, -0.1231650100000000 ] - [ 0.0086724200000000, 0.0120682400000000, -0.0062552700000000 ] - [ 0.0003209500000000, 0.0003358200000000, -0.0018127600000000 ] - [ 0.0043941500000000, 0.0007717500000000, 0.0055465700000000 ] - [ -0.0135943500000000, 0.0021688000000000, -0.0062417300000000 ] - [ 0.0070671500000000, -0.0162283400000000, -0.0007966900000000 ] - [ -0.0021182100000000, 0.0050270000000000, -0.0001510000000000 ] - [ 0.0003539400000000, 0.0004172100000000, -0.0128839400000000 ] - [ 0.0009057800000000, -0.0007977500000000, -0.0015599800000000 ] - [ 0.0011681700000000, 0.0006515000000000, -0.0015734700000000 ] - [ 0.0002405800000000, 0.0002792700000000, -0.0128844000000000 ] - [ 0.0144062400000000, -0.0137417000000000, -0.0031479200000000 ] - [ -0.0017655600000000, 0.0040229600000000, 0.0040413300000000 ] - [ -0.0115126300000000, 0.0000642000000000, -0.0001430600000000 ] - [ -0.0000016100000000, -0.0000013000000000, 0.0015838800000000 ] - [ 0.0011273200000000, -0.0000292000000000, 0.0035063700000000 ] - [ -0.0000083900000000, -0.0000955800000000, 0.0022103000000000 ] - [ 0.0000265100000000, 0.0000150400000000, 0.0021511900000000 ] - [ -0.0001656700000000, -0.0010593800000000, 0.0035662900000000 ] - [ -0.0001972900000000, 0.0010436400000000, 0.0034457900000000 ] - [ 0.0000111200000000, -0.0000262900000000, 0.0021510800000000 ] - [ -0.0000270800000000, 0.0000142900000000, 0.0014621900000000 ] - [ 0.0000004100000000, -0.0000046400000000, 0.0016696500000000 ] - [ 0.0000804900000000, 0.0000432600000000, 0.0022130900000000 ] - [ -0.0005366800000000, 0.0009920600000000, 0.0035072600000000 ] - [ -0.0005895100000000, -0.0009605100000000, 0.0035050700000000 ] - [ -0.0000676700000000, 0.0000524600000000, 0.0022140700000000 ] - [ -0.0000234100000000, 0.0000170400000000, 0.0021949700000000 ] - [ 0.0018791600000000, -0.0000076900000000, 0.0036321600000000 ] - [ -0.0000125900000000, -0.0000179100000000, 0.0014477400000000 ] - [ 0.0000021500000000, -0.0000079000000000, 0.0015095500000000 ] - [ 0.0012447900000000, 0.0002334000000000, 0.0035650200000000 ] - [ -0.0000067500000000, -0.0000881100000000, 0.0022123500000000 ] - [ 0.0000282800000000, 0.0000141600000000, 0.0021618000000000 ] - [ -0.0005555100000000, -0.0009264000000000, 0.0034365100000000 ] - [ -0.0005236900000000, 0.0009438300000000, 0.0034360800000000 ] - [ 0.0000013100000000, -0.0000222400000000, 0.0021616200000000 ] - [ 0.0000016000000000, 0.0000038700000000, 0.0014929600000000 ] - [ -0.0000124900000000, -0.0000106300000000, 0.0016330500000000 ] - [ 0.0000861900000000, 0.0000429000000000, 0.0022157500000000 ] - [ -0.0004724900000000, 0.0012459000000000, 0.0035260000000000 ] - [ -0.0004329600000000, -0.0006889100000000, 0.0035484200000000 ] - [ -0.0000748700000000, 0.0000566000000000, 0.0022148900000000 ] - [ -0.0000240000000000, 0.0000159500000000, 0.0021872300000000 ] - [ 0.0010805200000000, -0.0000178600000000, 0.0034382700000000 ] - [ 0.0000014200000000, -0.0000001800000000, 0.0015177300000000 ]- atom: 30 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002818800000000, -0.0006196400000000, 0.0030537400000000 ] - [ -0.0007599700000000, 0.0009023200000000, 0.0020935700000000 ] - [ -0.0008394700000000, -0.0009545100000000, 0.0023053400000000 ] - [ 0.0000001800000000, -0.0000004200000000, 0.0027370900000000 ] - [ -0.0000001800000000, -0.0000000800000000, 0.0027509400000000 ] - [ -0.0002463800000000, -0.0005267900000000, 0.0029670000000000 ] - [ 0.0012147900000000, 0.0031642600000000, 0.0064078100000000 ] - [ 0.0099130900000000, -0.0060098500000000, -0.0335213000000000 ] - [ -0.0035764100000000, -0.0071727700000000, -0.0302725500000000 ] - [ -0.0004021200000000, 0.0024127100000000, -0.0291037300000000 ] - [ 0.0008001000000000, 0.0012271400000000, -0.0132214600000000 ] - [ 0.0004596500000000, -0.0012303300000000, -0.0132684400000000 ] - [ -0.0031777000000000, 0.0069779100000000, -0.0273955100000000 ] - [ 0.0057685500000000, 0.0001446700000000, 0.0058004000000000 ] - [ 0.0003302300000000, -0.0000527000000000, 0.0047430500000000 ] - [ -0.0001466700000000, -0.0003639000000000, 0.0048424200000000 ] - [ -0.0002241900000000, 0.0002804300000000, 0.0047969000000000 ] - [ -0.0001024500000000, 0.0003218100000000, 0.0047461400000000 ] - [ -0.0002222800000000, -0.0002661700000000, 0.0047448000000000 ] - [ 0.0002910500000000, 0.0000759800000000, 0.0047776900000000 ] - [ 0.0000006100000000, 0.0000004100000000, 0.0058650100000000 ] - [ 0.0003644000000000, -0.0000527700000000, 0.0047704900000000 ] - [ -0.0001234800000000, -0.0003102500000000, 0.0047874300000000 ] - [ -0.0002078500000000, 0.0002602500000000, 0.0047888600000000 ] - [ -0.0001358500000000, 0.0003298700000000, 0.0047669900000000 ] - [ -0.0002335700000000, -0.0002979400000000, 0.0047786900000000 ] - [ 0.0003305700000000, 0.0000449000000000, 0.0047938600000000 ] - [ 0.0024427400000000, 0.0062424200000000, -0.0011883300000000 ] - [ -0.0110667600000000, 0.0013536900000000, -0.0197334600000000 ] - [ 0.0102018100000000, -0.0103775900000000, 0.1193332800000000 ] - [ -0.0084755900000000, -0.0119836500000000, 0.0060720700000000 ] - [ -0.0002866000000000, -0.0003063400000000, 0.0018137100000000 ] - [ -0.0044555000000000, -0.0008350400000000, -0.0056679800000000 ] - [ 0.0133319100000000, -0.0022286300000000, 0.0060850300000000 ] - [ -0.0070809000000000, 0.0162623400000000, 0.0007403200000000 ] - [ 0.0020627500000000, -0.0048998700000000, 0.0003060600000000 ] - [ -0.0002375300000000, -0.0003237100000000, 0.0128394400000000 ] - [ -0.0009072600000000, 0.0008319900000000, 0.0015875600000000 ] - [ -0.0011847900000000, -0.0006743700000000, 0.0016040500000000 ] - [ -0.0003319500000000, -0.0001982500000000, 0.0128390000000000 ] - [ -0.0143236900000000, 0.0137280100000000, 0.0029520100000000 ] - [ 0.0017428000000000, -0.0040609200000000, -0.0041360100000000 ] - [ 0.0115976600000000, -0.0000381300000000, 0.0001541000000000 ] - [ 0.0000001000000000, -0.0000010900000000, -0.0015052100000000 ] - [ -0.0010714700000000, 0.0000161900000000, -0.0034143400000000 ] - [ 0.0000263500000000, -0.0000060300000000, -0.0021411900000000 ] - [ 0.0000704900000000, -0.0000527200000000, -0.0021943200000000 ] - [ 0.0002013700000000, 0.0010855100000000, -0.0036107300000000 ] - [ 0.0002127700000000, -0.0010837100000000, -0.0034925600000000 ] - [ -0.0000906800000000, -0.0000428400000000, -0.0021943400000000 ] - [ 0.0000301800000000, -0.0000092000000000, -0.0016258600000000 ] - [ -0.0000024300000000, -0.0000006400000000, -0.0014837200000000 ] - [ -0.0000002000000000, 0.0000239000000000, -0.0021438300000000 ] - [ 0.0005196800000000, -0.0009377900000000, -0.0034148900000000 ] - [ 0.0005514300000000, 0.0009208500000000, -0.0034136800000000 ] - [ -0.0000288300000000, -0.0000136400000000, -0.0021446300000000 ] - [ 0.0000039400000000, 0.0000853300000000, -0.0022376400000000 ] - [ -0.0019106500000000, 0.0000202800000000, -0.0036789000000000 ] - [ 0.0000125500000000, 0.0000207600000000, -0.0015037400000000 ] - [ -0.0000043500000000, 0.0000061400000000, -0.0014276100000000 ] - [ -0.0011892300000000, -0.0002486500000000, -0.0034641800000000 ] - [ 0.0000250700000000, -0.0000140800000000, -0.0021391200000000 ] - [ 0.0000683900000000, -0.0000516800000000, -0.0021990600000000 ] - [ 0.0005855000000000, 0.0009549300000000, -0.0034837800000000 ] - [ 0.0005351100000000, -0.0009854800000000, -0.0034843900000000 ] - [ -0.0000805800000000, -0.0000462700000000, -0.0021991900000000 ] - [ 0.0000018500000000, 0.0000012000000000, -0.0016609000000000 ] - [ 0.0000088900000000, 0.0000059500000000, -0.0014383800000000 ] - [ -0.0000063200000000, 0.0000252900000000, -0.0021430000000000 ] - [ 0.0004537000000000, -0.0011927800000000, -0.0034237800000000 ] - [ 0.0003935100000000, 0.0006458600000000, -0.0034457000000000 ] - [ -0.0000220900000000, -0.0000181900000000, -0.0021420100000000 ] - [ 0.0000053100000000, 0.0000852200000000, -0.0022257200000000 ] - [ -0.0011222100000000, 0.0000296900000000, -0.0034865800000000 ] - [ 0.0000009700000000, 0.0000012100000000, -0.0015731400000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000154921, 0.0000000000000000 ] forces: - [ 0.0058759400000000, 0.0013269100000000, -0.0000151900000000 ] - [ 0.0001265800000000, 0.0000111400000000, -0.0000083500000000 ] - [ -0.0000346700000000, 0.0000644100000000, 0.0000031100000000 ] - [ -0.0000004900000000, -0.0000001800000000, -0.0000075900000000 ] - [ 0.0000006000000000, 0.0000003900000000, 0.0000052000000000 ] - [ -0.0011381400000000, 0.0020114400000000, 0.0000057800000000 ] - [ -0.0062334400000000, -0.0100297900000000, 0.0000228600000000 ] - [ 0.0015148900000000, 0.0013656700000000, -0.0028532400000000 ] - [ 0.0367674400000000, -0.0043267700000000, 0.0064118100000000 ] - [ 0.0225234400000000, 0.0061727800000000, -0.0031628500000000 ] - [ 0.0011549000000000, -0.0019607800000000, -0.0035235900000000 ] - [ -0.0017398900000000, 0.0000967100000000, 0.0063098100000000 ] - [ 0.0192241500000000, -0.0083040500000000, -0.0023219600000000 ] - [ -0.0002908200000000, -0.0003924600000000, -0.0000075600000000 ] - [ 0.0000022200000000, -0.0000519100000000, -0.0000214800000000 ] - [ 0.0000510900000000, -0.0000236400000000, 0.0000142600000000 ] - [ -0.0000489800000000, -0.0000280800000000, 0.0000260200000000 ] - [ 0.0000456500000000, 0.0000321200000000, -0.0000212100000000 ] - [ -0.0000459600000000, 0.0000265600000000, -0.0000208000000000 ] - [ -0.0000037800000000, 0.0000512000000000, 0.0000168100000000 ] - [ -0.0000005400000000, -0.0000002300000000, -0.0000015200000000 ] - [ 0.0000945900000000, 0.0000031800000000, 0.0001592300000000 ] - [ 0.0000378900000000, -0.0000314600000000, 0.0000257900000000 ] - [ -0.0000394100000000, -0.0000391800000000, 0.0000112200000000 ] - [ 0.0000359400000000, 0.0000742100000000, 0.0000472600000000 ] - [ -0.0000076300000000, 0.0001485700000000, -0.0002895600000000 ] - [ -0.0000031100000000, 0.0000616700000000, 0.0000234900000000 ] - [ 0.0008009800000000, -0.0002492700000000, 0.0000386900000000 ] - [ 0.0002706800000000, -0.0001790000000000, 0.0006230600000000 ] - [ -0.0001996400000000, -0.0194610300000000, 0.0071145600000000 ] - [ 0.0028154400000000, 0.0007687700000000, 0.0053957100000000 ] - [ 0.0158498500000000, 0.0067231100000000, -0.0180463600000000 ] - [ -0.0015408700000000, 0.0080633900000000, 0.0083428100000000 ] - [ -0.0001666100000000, 0.0023870400000000, -0.0032840900000000 ] - [ -0.1654529000000000, 0.0003498200000000, -0.0011349400000000 ] - [ -0.0011329100000000, -0.0000026800000000, 0.0000762300000000 ] - [ 0.0084593300000000, 0.0323610300000000, 0.0106390300000000 ] - [ -0.0000362300000000, 0.0004927500000000, 0.0005781700000000 ] - [ 0.0006426000000000, 0.0003634700000000, -0.0010735000000000 ] - [ 0.0486110500000000, -0.0009634700000000, -0.0173484000000000 ] - [ -0.0000829000000000, -0.0008811300000000, -0.0021434200000000 ] - [ 0.0058543300000000, -0.0076250000000000, 0.0094205400000000 ] - [ 0.0066731700000000, -0.0100118600000000, -0.0000630400000000 ] - [ -0.0000012800000000, -0.0000012800000000, 0.0000344000000000 ] - [ 0.0000240500000000, -0.0000063800000000, 0.0000352500000000 ] - [ 0.0000076600000000, -0.0000504000000000, 0.0000277300000000 ] - [ 0.0000480600000000, -0.0000188400000000, -0.0000302200000000 ] - [ 0.0000476800000000, 0.0000453800000000, -0.0000385900000000 ] - [ 0.0000310600000000, 0.0000053300000000, -0.0000419600000000 ] - [ -0.0000401100000000, -0.0000340200000000, -0.0000268900000000 ] - [ -0.0000003500000000, 0.0000011900000000, -0.0000861100000000 ] - [ -0.0000011900000000, -0.0000026100000000, 0.0000882700000000 ] - [ 0.0000405300000000, 0.0000343700000000, 0.0000267500000000 ] - [ -0.0000073100000000, 0.0000241300000000, 0.0000354300000000 ] - [ -0.0000178800000000, -0.0000169800000000, 0.0000349500000000 ] - [ -0.0000482200000000, 0.0000184700000000, 0.0000290700000000 ] - [ -0.0000100900000000, 0.0000519700000000, -0.0000264900000000 ] - [ 0.0000025800000000, 0.0000302100000000, -0.0000218000000000 ] - [ 0.0000022600000000, -0.0000007500000000, -0.0000323300000000 ] - [ 0.0000467700000000, -0.0001458600000000, 0.0000520100000000 ] - [ 0.0001700800000000, 0.0005163300000000, -0.0004165800000000 ] - [ 0.0000119500000000, -0.0000505900000000, 0.0000011000000000 ] - [ 0.0000875400000000, -0.0000073600000000, -0.0000272400000000 ] - [ 0.0000169900000000, 0.0000176500000000, -0.0000339600000000 ] - [ 0.0000059200000000, -0.0000231900000000, -0.0000337400000000 ] - [ -0.0000644800000000, -0.0000051000000000, -0.0000129200000000 ] - [ -0.0000004700000000, 0.0000035900000000, -0.0000888000000000 ] - [ -0.0000796100000000, -0.0000024600000000, 0.0000882100000000 ] - [ 0.0000446400000000, 0.0000451700000000, 0.0000337200000000 ] - [ 0.0002554400000000, 0.0006484300000000, -0.0000903800000000 ] - [ 0.0002703700000000, 0.0004826700000000, 0.0006083300000000 ] - [ -0.0000361500000000, 0.0000236100000000, 0.0000539600000000 ] - [ -0.0000191400000000, 0.0000159400000000, -0.0000363500000000 ] - [ -0.0000251900000000, 0.0000051700000000, -0.0000355800000000 ] - [ 0.0000040700000000, 0.0000018100000000, -0.0000320200000000 ]- atom: 35 displacement: [ -0.0100000000000000, -0.0000000000154921, 0.0000000000000000 ] forces: - [ -0.0058267700000000, -0.0013388000000000, -0.0000143500000000 ] - [ -0.0001275200000000, -0.0000110400000000, -0.0000083600000000 ] - [ 0.0000350600000000, -0.0000665500000000, 0.0000031900000000 ] - [ 0.0000009600000000, 0.0000000000000000, -0.0000075800000000 ] - [ -0.0000006000000000, 0.0000006000000000, 0.0000052800000000 ] - [ 0.0011300800000000, -0.0019726500000000, 0.0000055900000000 ] - [ 0.0061525500000000, 0.0098941500000000, 0.0000224200000000 ] - [ -0.0014757400000000, -0.0014421500000000, 0.0028510200000000 ] - [ -0.0327657600000000, 0.0038707900000000, -0.0052977500000000 ] - [ -0.0233470900000000, -0.0075756900000000, 0.0035638900000000 ] - [ -0.0010030300000000, 0.0020055700000000, 0.0034840900000000 ] - [ 0.0015530900000000, -0.0000455700000000, -0.0063995000000000 ] - [ -0.0194536900000000, 0.0093576900000000, 0.0026392900000000 ] - [ 0.0002943700000000, 0.0004004700000000, -0.0000075300000000 ] - [ 0.0000039100000000, -0.0000501700000000, -0.0000209400000000 ] - [ 0.0000437900000000, -0.0000300800000000, 0.0000215200000000 ] - [ -0.0000438200000000, -0.0000366800000000, 0.0000112100000000 ] - [ 0.0000478900000000, 0.0000306900000000, -0.0000205600000000 ] - [ -0.0000462000000000, 0.0000257000000000, -0.0000192000000000 ] - [ -0.0000031900000000, 0.0000537000000000, 0.0000216700000000 ] - [ -0.0000002700000000, -0.0000005500000000, -0.0000014200000000 ] - [ -0.0000810400000000, -0.0000944000000000, -0.0002121800000000 ] - [ 0.0000590400000000, -0.0000207000000000, 0.0000132200000000 ] - [ -0.0000565900000000, -0.0000234000000000, 0.0000281600000000 ] - [ 0.0000469400000000, -0.0000114900000000, -0.0000993200000000 ] - [ -0.0000794600000000, -0.0001049700000000, 0.0002315300000000 ] - [ -0.0000058100000000, 0.0000413700000000, 0.0000164000000000 ] - [ -0.0007995000000000, 0.0002589000000000, 0.0000389800000000 ] - [ -0.0002214000000000, 0.0001612300000000, -0.0005447700000000 ] - [ 0.0001695800000000, 0.0191983800000000, -0.0070333900000000 ] - [ -0.0027575400000000, -0.0008250000000000, -0.0052916600000000 ] - [ -0.0155833400000000, -0.0065456900000000, 0.0175683300000000 ] - [ 0.0016294500000000, -0.0080418000000000, -0.0083930100000000 ] - [ 0.0001069800000000, -0.0024386100000000, 0.0032217200000000 ] - [ 0.1626005000000000, 0.0003504700000000, -0.0011225200000000 ] - [ 0.0011237600000000, -0.0000026400000000, 0.0000761400000000 ] - [ -0.0085478900000000, -0.0321378200000000, -0.0104247000000000 ] - [ 0.0000178100000000, -0.0004418400000000, -0.0004971200000000 ] - [ -0.0006803100000000, -0.0004066500000000, 0.0011706700000000 ] - [ -0.0490522800000000, 0.0011667000000000, 0.0178672800000000 ] - [ 0.0000663900000000, 0.0009725700000000, 0.0020367400000000 ] - [ -0.0058192800000000, 0.0076550300000000, -0.0094562800000000 ] - [ -0.0065491300000000, 0.0098019300000000, -0.0000628000000000 ] - [ -0.0000002800000000, -0.0000011600000000, 0.0000346500000000 ] - [ 0.0000249400000000, -0.0000064900000000, 0.0000356800000000 ] - [ 0.0000102200000000, -0.0000506900000000, 0.0000280500000000 ] - [ 0.0000491400000000, -0.0000192500000000, -0.0000254800000000 ] - [ -0.0000141900000000, -0.0000124500000000, -0.0000292300000000 ] - [ -0.0000180700000000, -0.0000534400000000, -0.0000265200000000 ] - [ -0.0000399600000000, -0.0000346600000000, -0.0000290100000000 ] - [ 0.0000039800000000, 0.0000034200000000, -0.0000859800000000 ] - [ -0.0000008900000000, -0.0000026300000000, 0.0000881200000000 ] - [ 0.0000395400000000, 0.0000325100000000, 0.0000290300000000 ] - [ -0.0000064600000000, 0.0000241000000000, 0.0000358200000000 ] - [ -0.0000166500000000, -0.0000168800000000, 0.0000352900000000 ] - [ -0.0000485800000000, 0.0000203700000000, 0.0000267700000000 ] - [ -0.0000092800000000, 0.0000503800000000, -0.0000295700000000 ] - [ -0.0000520100000000, -0.0000172400000000, -0.0000478700000000 ] - [ -0.0000020700000000, 0.0000041200000000, -0.0000326200000000 ] - [ -0.0000489100000000, 0.0001430100000000, 0.0000519500000000 ] - [ -0.0001313600000000, -0.0005318900000000, 0.0004827900000000 ] - [ 0.0000062400000000, -0.0000516300000000, 0.0000584400000000 ] - [ 0.0000101700000000, -0.0000294500000000, -0.0000236600000000 ] - [ 0.0000164700000000, 0.0000167400000000, -0.0000346500000000 ] - [ 0.0000087500000000, -0.0000245400000000, -0.0000358900000000 ] - [ -0.0000145500000000, -0.0000641100000000, -0.0000381000000000 ] - [ 0.0000038800000000, 0.0000014300000000, -0.0000887000000000 ] - [ 0.0000751700000000, -0.0000024800000000, 0.0000881200000000 ] - [ 0.0000356500000000, 0.0000237100000000, 0.0000255900000000 ] - [ -0.0002466100000000, -0.0005972900000000, 0.0001567000000000 ] - [ -0.0003022100000000, -0.0004910000000000, -0.0005366700000000 ] - [ -0.0000609000000000, 0.0000151200000000, 0.0000051300000000 ] - [ -0.0000008400000000, 0.0000853700000000, -0.0000152500000000 ] - [ -0.0000234500000000, 0.0000067800000000, -0.0000340400000000 ] - [ -0.0000017500000000, -0.0000007800000000, -0.0000323200000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0144680700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022094200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019317300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019931900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019768400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027786100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028300600000000 ] - [ -0.0010460900000000, 0.0013287400000000, -0.0046658900000000 ] - [ 0.0195632300000000, -0.0030163000000000, 0.0314591300000000 ] - [ -0.0123938100000000, -0.0154341100000000, 0.0314591300000000 ] - [ -0.0006276800000000, -0.0015703100000000, -0.0046658900000000 ] - [ 0.0016737700000000, 0.0002415700000000, -0.0046658900000000 ] - [ -0.0071694200000000, 0.0184504100000000, 0.0314591300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040900600000000 ] - [ -0.0002375200000000, -0.0000484700000000, -0.0034711500000000 ] - [ 0.0001884400000000, 0.0001591800000000, -0.0034150800000000 ] - [ 0.0000436300000000, -0.0002427800000000, -0.0034150800000000 ] - [ 0.0001607400000000, -0.0001814600000000, -0.0034711500000000 ] - [ 0.0000767800000000, 0.0002299300000000, -0.0034711500000000 ] - [ -0.0002320700000000, 0.0000836100000000, -0.0034150800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042440400000000 ] - [ 0.0003123600000000, 0.0012440700000000, -0.0029429200000000 ] - [ 0.0001430600000000, 0.0001612900000000, -0.0034384900000000 ] - [ 0.0000681500000000, -0.0002045400000000, -0.0034384900000000 ] - [ -0.0012335800000000, -0.0003515200000000, -0.0029429200000000 ] - [ 0.0009212200000000, -0.0008925500000000, -0.0029429200000000 ] - [ -0.0002112100000000, 0.0000432500000000, -0.0034384900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012383500000000 ] - [ 0.0008180600000000, -0.0000971800000000, 0.0023114700000000 ] - [ 0.0066875700000000, -0.0143206200000000, -0.0007950500000000 ] - [ 0.0006526000000000, -0.0003185000000000, -0.0002555300000000 ] - [ -0.0102466500000000, 0.0008741700000000, -0.0067898200000000 ] - [ 0.0058803800000000, 0.0084367800000000, -0.0067898200000000 ] - [ -0.0006021300000000, -0.0004059100000000, -0.0002555300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0811463500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029678400000000 ] - [ 0.0090582300000000, 0.0129519100000000, -0.0007950500000000 ] - [ -0.0003248700000000, 0.0007570500000000, 0.0023114700000000 ] - [ -0.0004931900000000, -0.0006598700000000, 0.0023114700000000 ] - [ -0.0157458000000000, 0.0013687000000000, -0.0007950500000000 ] - [ -0.0000504700000000, 0.0007244200000000, -0.0002555300000000 ] - [ 0.0043662700000000, -0.0093109500000000, -0.0067898200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066333300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011472200000000 ] - [ 0.0008159200000000, -0.0000233400000000, 0.0025276400000000 ] - [ -0.0000066000000000, -0.0000817500000000, 0.0015973200000000 ] - [ 0.0000282100000000, 0.0000087000000000, 0.0015418800000000 ] - [ -0.0003934800000000, -0.0006074700000000, 0.0024248300000000 ] - [ -0.0003293400000000, 0.0006445000000000, 0.0024248300000000 ] - [ -0.0000065700000000, -0.0000287800000000, 0.0015418800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010394200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012247200000000 ] - [ 0.0000740900000000, 0.0000351600000000, 0.0015973200000000 ] - [ -0.0003877500000000, 0.0007182800000000, 0.0025276400000000 ] - [ -0.0004281700000000, -0.0006949400000000, 0.0025276400000000 ] - [ -0.0000675000000000, 0.0000465900000000, 0.0015973200000000 ] - [ -0.0000216400000000, 0.0000200800000000, 0.0015418800000000 ] - [ 0.0007228200000000, -0.0000370300000000, 0.0024248300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011483700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049716500000000 ] - [ -0.0009171400000000, -0.0015124200000000, 0.0010364300000000 ] - [ -0.0000168800000000, -0.0001543700000000, 0.0015666100000000 ] - [ 0.0001115800000000, 0.0001315600000000, 0.0015036600000000 ] - [ -0.0003921500000000, -0.0006583300000000, 0.0024588100000000 ] - [ -0.0003740600000000, 0.0006687800000000, 0.0024588100000000 ] - [ 0.0000581400000000, -0.0001624100000000, 0.0015036600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010371000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003253100000000 ] - [ 0.0001421300000000, 0.0000625600000000, 0.0015666100000000 ] - [ 0.0017683700000000, -0.0000380600000000, 0.0010364300000000 ] - [ -0.0008512200000000, 0.0015504800000000, 0.0010364300000000 ] - [ -0.0001252500000000, 0.0000918100000000, 0.0015666100000000 ] - [ -0.0001697300000000, 0.0000308500000000, 0.0015036600000000 ] - [ 0.0007662100000000, -0.0000104500000000, 0.0024588100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010867200000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0156355900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022035500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019576400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019944900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020030300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028357600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029504700000000 ] - [ 0.0010456400000000, -0.0014059600000000, 0.0046414400000000 ] - [ -0.0192954000000000, 0.0029779600000000, -0.0316860800000000 ] - [ 0.0122266900000000, 0.0152213200000000, -0.0316860800000000 ] - [ 0.0006947800000000, 0.0016085300000000, 0.0046414400000000 ] - [ -0.0017404200000000, -0.0002025700000000, 0.0046414400000000 ] - [ 0.0070687100000000, -0.0181992800000000, -0.0316860800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041163500000000 ] - [ 0.0002440000000000, -0.0000599500000000, 0.0034533700000000 ] - [ -0.0000925600000000, -0.0002097300000000, 0.0034863200000000 ] - [ -0.0001353500000000, 0.0001850200000000, 0.0034863200000000 ] - [ -0.0000700800000000, 0.0002412800000000, 0.0034533700000000 ] - [ -0.0001739200000000, -0.0001813300000000, 0.0034533700000000 ] - [ 0.0002279100000000, 0.0000247000000000, 0.0034863200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042761000000000 ] - [ -0.0003159500000000, -0.0013737400000000, 0.0028986400000000 ] - [ -0.0000458000000000, -0.0002119400000000, 0.0035138200000000 ] - [ -0.0001606400000000, 0.0001456300000000, 0.0035138200000000 ] - [ 0.0013476700000000, 0.0004132400000000, 0.0028986400000000 ] - [ -0.0010317100000000, 0.0009604900000000, 0.0028986400000000 ] - [ 0.0002064400000000, 0.0000663100000000, 0.0035138200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011794700000000 ] - [ -0.0007754500000000, 0.0000838400000000, -0.0022565300000000 ] - [ -0.0066234500000000, 0.0141355900000000, 0.0007430800000000 ] - [ -0.0005305400000000, 0.0002819200000000, 0.0002016200000000 ] - [ 0.0103398100000000, -0.0008423200000000, 0.0068211400000000 ] - [ -0.0058993700000000, -0.0085333700000000, 0.0068211400000000 ] - [ 0.0005094200000000, 0.0003185000000000, 0.0002016200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0830768600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027594400000000 ] - [ -0.0089300500000000, -0.0128038700000000, 0.0007430800000000 ] - [ 0.0003151200000000, -0.0007134800000000, -0.0022565300000000 ] - [ 0.0004603300000000, 0.0006296400000000, -0.0022565300000000 ] - [ 0.0155535100000000, -0.0013317200000000, 0.0007430800000000 ] - [ 0.0000211200000000, -0.0006004200000000, 0.0002016200000000 ] - [ -0.0044404300000000, 0.0093756900000000, 0.0068211400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0066111800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010877100000000 ] - [ -0.0007756800000000, 0.0000107500000000, -0.0024796300000000 ] - [ 0.0000237700000000, -0.0000207600000000, -0.0015559500000000 ] - [ 0.0000704800000000, -0.0000451100000000, -0.0016108600000000 ] - [ 0.0004313900000000, 0.0006485800000000, -0.0025154300000000 ] - [ 0.0003459900000000, -0.0006978800000000, -0.0025154300000000 ] - [ -0.0000743000000000, -0.0000384900000000, -0.0016108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012226600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010579500000000 ] - [ 0.0000060900000000, 0.0000309700000000, -0.0015559500000000 ] - [ 0.0003785300000000, -0.0006771400000000, -0.0024796300000000 ] - [ 0.0003971500000000, 0.0006663900000000, -0.0024796300000000 ] - [ -0.0000298700000000, -0.0000102100000000, -0.0015559500000000 ] - [ 0.0000038200000000, 0.0000835900000000, -0.0016108600000000 ] - [ -0.0007773800000000, 0.0000493000000000, -0.0025154300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012211300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049817900000000 ] - [ 0.0009934100000000, 0.0015234500000000, -0.0009452500000000 ] - [ 0.0000350700000000, 0.0000531200000000, -0.0015208600000000 ] - [ -0.0000145300000000, -0.0001697500000000, -0.0015671800000000 ] - [ 0.0004293000000000, 0.0006989800000000, -0.0025487700000000 ] - [ 0.0003906900000000, -0.0007212800000000, -0.0025487700000000 ] - [ -0.0001397400000000, 0.0000974500000000, -0.0015671800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012250900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001395100000000 ] - [ -0.0000635400000000, 0.0000038100000000, -0.0015208600000000 ] - [ -0.0018160500000000, 0.0000985900000000, -0.0009452500000000 ] - [ 0.0008226400000000, -0.0016220400000000, -0.0009452500000000 ] - [ 0.0000284700000000, -0.0000569300000000, -0.0015208600000000 ] - [ 0.0001542700000000, 0.0000722900000000, -0.0015671800000000 ] - [ -0.0008199900000000, 0.0000222900000000, -0.0025487700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011613200000000 ]