# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3802ae9b-6909-4841-9d3f-350ee1157888/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 AlBPbO4 / Pnma (62) / materials id 559276](https://mdr.nims.go.jp/datasets/416f3163-4f45-4eef-a4d5-b5fa686084f0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.944426350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.760122570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.074081600000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: B # 5 coordinates: [ 0.727883040000000, 0.750000000000000, 0.758268250000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.227883040000000, 0.750000000000000, 0.741731750000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.772116960000000, 0.250000000000000, 0.258268250000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.272116960000000, 0.250000000000000, 0.241731750000000 ] mass: 10.811000 - symbol: Pb # 9 coordinates: [ 0.061509920000000, 0.250000000000000, 0.637979930000000 ] mass: 207.200000 - symbol: Pb # 10 coordinates: [ 0.561509920000000, 0.250000000000000, 0.862020070000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.938490080000000, 0.750000000000000, 0.362020070000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.438490080000000, 0.750000000000000, 0.137979930000000 ] mass: 207.200000 - symbol: O # 13 coordinates: [ 0.172452480000000, 0.956927010000000, 0.815134260000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.672452480000000, 0.956927010000000, 0.684865740000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.327547520000000, 0.456927010000000, 0.315134260000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.101430200000000, 0.750000000000000, 0.110650800000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.327547520000000, 0.043072990000000, 0.315134260000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.898569800000000, 0.250000000000000, 0.889349200000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.333651630000000, 0.750000000000000, 0.596722750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.166348370000000, 0.250000000000000, 0.096722750000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.172452480000000, 0.543072990000000, 0.815134260000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.827547520000000, 0.043072990000000, 0.184865740000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.666348370000000, 0.250000000000000, 0.403277250000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.601430200000000, 0.750000000000000, 0.389349200000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.672452480000000, 0.543072990000000, 0.684865740000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.833651630000000, 0.750000000000000, 0.903277250000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.398569800000000, 0.250000000000000, 0.610650800000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.827547520000000, 0.456927010000000, 0.184865740000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.144000375207378, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.173607416829673, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.123853095564454 ] # c*unit_cell: lattice: - [ 6.944426350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.760122570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.074081600000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.727883040000000, 0.750000000000000, 0.758268250000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.227883040000000, 0.750000000000000, 0.741731750000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.772116960000000, 0.250000000000000, 0.258268250000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.272116960000000, 0.250000000000000, 0.241731750000000 ] mass: 10.811000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.061509920000000, 0.250000000000000, 0.637979930000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.561509920000000, 0.250000000000000, 0.862020070000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.938490080000000, 0.750000000000000, 0.362020070000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.438490080000000, 0.750000000000000, 0.137979930000000 ] mass: 207.200000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.172452480000000, 0.956927010000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.672452480000000, 0.956927010000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.327547520000000, 0.456927010000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.101430200000000, 0.750000000000000, 0.110650800000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.327547520000000, 0.043072990000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.898569800000000, 0.250000000000000, 0.889349200000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.333651630000000, 0.750000000000000, 0.596722750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.166348370000000, 0.250000000000000, 0.096722750000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.172452480000000, 0.543072990000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.827547520000000, 0.043072990000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.666348370000000, 0.250000000000000, 0.403277250000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.601430200000000, 0.750000000000000, 0.389349200000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.672452480000000, 0.543072990000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.833651630000000, 0.750000000000000, 0.903277250000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.398569800000000, 0.250000000000000, 0.610650800000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.827547520000000, 0.456927010000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 13.888852699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.520245140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.074081600000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.363941520000000, 0.375000000000000, 0.758268250000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.863941520000000, 0.375000000000000, 0.758268250000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.363941520000000, 0.875000000000000, 0.758268250000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.863941520000000, 0.875000000000000, 0.758268250000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.113941520000000, 0.375000000000000, 0.741731750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.613941520000000, 0.375000000000000, 0.741731750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.113941520000000, 0.875000000000000, 0.741731750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.613941520000000, 0.875000000000000, 0.741731750000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.386058480000000, 0.125000000000000, 0.258268250000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.886058480000000, 0.125000000000000, 0.258268250000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.386058480000000, 0.625000000000000, 0.258268250000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.886058480000000, 0.625000000000000, 0.258268250000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.136058480000000, 0.125000000000000, 0.241731750000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.636058480000000, 0.125000000000000, 0.241731750000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.136058480000000, 0.625000000000000, 0.241731750000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.636058480000000, 0.625000000000000, 0.241731750000000 ] mass: 10.811000 reduced_to: 29 - symbol: Pb # 33 coordinates: [ 0.030754960000000, 0.125000000000000, 0.637979930000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.530754960000000, 0.125000000000000, 0.637979930000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.030754960000000, 0.625000000000000, 0.637979930000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.530754960000000, 0.625000000000000, 0.637979930000000 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.280754960000000, 0.125000000000000, 0.862020070000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 38 coordinates: [ 0.780754960000000, 0.125000000000000, 0.862020070000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 39 coordinates: [ 0.280754960000000, 0.625000000000000, 0.862020070000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 40 coordinates: [ 0.780754960000000, 0.625000000000000, 0.862020070000000 ] mass: 207.200000 reduced_to: 37 - symbol: Pb # 41 coordinates: [ 0.469245040000000, 0.375000000000000, 0.362020070000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 42 coordinates: [ 0.969245040000000, 0.375000000000000, 0.362020070000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.469245040000000, 0.875000000000000, 0.362020070000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 44 coordinates: [ 0.969245040000000, 0.875000000000000, 0.362020070000000 ] mass: 207.200000 reduced_to: 41 - symbol: Pb # 45 coordinates: [ 0.219245040000000, 0.375000000000000, 0.137979930000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.719245040000000, 0.375000000000000, 0.137979930000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.219245040000000, 0.875000000000000, 0.137979930000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 48 coordinates: [ 0.719245040000000, 0.875000000000000, 0.137979930000000 ] mass: 207.200000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.086226240000000, 0.478463505000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.586226240000000, 0.478463505000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.086226240000000, 0.978463505000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.586226240000000, 0.978463505000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.336226240000000, 0.478463505000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.836226240000000, 0.478463505000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.336226240000000, 0.978463505000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.836226240000000, 0.978463505000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.163773760000000, 0.228463505000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.663773760000000, 0.228463505000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.163773760000000, 0.728463505000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.663773760000000, 0.728463505000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.050715100000000, 0.375000000000000, 0.110650800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.550715100000000, 0.375000000000000, 0.110650800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.050715100000000, 0.875000000000000, 0.110650800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.550715100000000, 0.875000000000000, 0.110650800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.163773760000000, 0.021536495000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.663773760000000, 0.021536495000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.163773760000000, 0.521536495000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.663773760000000, 0.521536495000000, 0.315134260000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.449284900000000, 0.125000000000000, 0.889349200000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.949284900000000, 0.125000000000000, 0.889349200000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.449284900000000, 0.625000000000000, 0.889349200000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.949284900000000, 0.625000000000000, 0.889349200000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.166825815000000, 0.375000000000000, 0.596722750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.666825815000000, 0.375000000000000, 0.596722750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.166825815000000, 0.875000000000000, 0.596722750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.666825815000000, 0.875000000000000, 0.596722750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.083174185000000, 0.125000000000000, 0.096722750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.583174185000000, 0.125000000000000, 0.096722750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.083174185000000, 0.625000000000000, 0.096722750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.583174185000000, 0.625000000000000, 0.096722750000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.086226240000000, 0.271536495000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.586226240000000, 0.271536495000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.086226240000000, 0.771536495000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.586226240000000, 0.771536495000000, 0.815134260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.413773760000000, 0.021536495000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.913773760000000, 0.021536495000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.413773760000000, 0.521536495000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.913773760000000, 0.521536495000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.333174185000000, 0.125000000000000, 0.403277250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.833174185000000, 0.125000000000000, 0.403277250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.333174185000000, 0.625000000000000, 0.403277250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.833174185000000, 0.625000000000000, 0.403277250000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.300715100000000, 0.375000000000000, 0.389349200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.800715100000000, 0.375000000000000, 0.389349200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.300715100000000, 0.875000000000000, 0.389349200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.800715100000000, 0.875000000000000, 0.389349200000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.336226240000000, 0.271536495000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.836226240000000, 0.271536495000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.336226240000000, 0.771536495000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.836226240000000, 0.771536495000000, 0.684865740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.416825815000000, 0.375000000000000, 0.903277250000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.916825815000000, 0.375000000000000, 0.903277250000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.416825815000000, 0.875000000000000, 0.903277250000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.916825815000000, 0.875000000000000, 0.903277250000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.199284900000000, 0.125000000000000, 0.610650800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.699284900000000, 0.125000000000000, 0.610650800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.199284900000000, 0.625000000000000, 0.610650800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.699284900000000, 0.625000000000000, 0.610650800000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.413773760000000, 0.228463505000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.913773760000000, 0.228463505000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.413773760000000, 0.728463505000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.913773760000000, 0.728463505000000, 0.184865740000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Al) - [ 2.795080810000000, 0.117050360000000, -0.190364440000000 ] - [ 0.117308570000000, 3.039451900000000, 0.044700130000000 ] - [ -0.043121580000000, 0.203691110000000, 3.466839670000000 ]- # 2 (Al) - [ 2.795080810000000, 0.117050360000000, 0.190364440000000 ] - [ 0.117308570000000, 3.039451900000001, -0.044700130000000 ] - [ 0.043121580000000, -0.203691110000000, 3.466839670000000 ]- # 3 (Al) - [ 2.795080810000000, -0.117050360000000, 0.190364440000000 ] - [ -0.117308570000000, 3.039451900000001, 0.044700130000000 ] - [ 0.043121580000000, 0.203691110000000, 3.466839670000000 ]- # 4 (Al) - [ 2.795080810000000, -0.117050360000000, -0.190364440000000 ] - [ -0.117308570000000, 3.039451900000001, -0.044700130000000 ] - [ -0.043121580000000, -0.203691110000000, 3.466839670000000 ]- # 5 (B) - [ 1.236616490000000, 0.000000000000000, 1.162588930000000 ] - [ 0.000000000000000, 3.468672520000001, 0.000000000000000 ] - [ 0.823343940000000, 0.000000000000000, 1.930946110000000 ]- # 6 (B) - [ 1.236616490000000, 0.000000000000000, -1.162588930000000 ] - [ 0.000000000000000, 3.468672520000001, 0.000000000000000 ] - [ -0.823343940000000, 0.000000000000000, 1.930946110000000 ]- # 7 (B) - [ 1.236616490000000, 0.000000000000000, -1.162588930000000 ] - [ 0.000000000000000, 3.468672520000001, 0.000000000000000 ] - [ -0.823343940000000, 0.000000000000000, 1.930946110000000 ]- # 8 (B) - [ 1.236616490000000, 0.000000000000000, 1.162588930000000 ] - [ 0.000000000000000, 3.468672520000001, 0.000000000000000 ] - [ 0.823343940000000, 0.000000000000000, 1.930946110000000 ]- # 9 (Pb) - [ 3.605905020000000, 0.000000000000000, -0.459861890000000 ] - [ 0.000000000000000, 2.554257700000000, 0.000000000000000 ] - [ -0.125155300000000, 0.000000000000000, 2.830131380000000 ]- # 10 (Pb) - [ 3.605905020000000, 0.000000000000000, 0.459861890000000 ] - [ 0.000000000000000, 2.554257700000000, 0.000000000000000 ] - [ 0.125155300000000, 0.000000000000000, 2.830131380000000 ]- # 11 (Pb) - [ 3.605905020000000, 0.000000000000000, -0.459861890000000 ] - [ 0.000000000000000, 2.554257700000000, 0.000000000000000 ] - [ -0.125155300000000, 0.000000000000000, 2.830131380000000 ]- # 12 (Pb) - [ 3.605905020000000, 0.000000000000000, 0.459861890000000 ] - [ 0.000000000000000, 2.554257700000000, 0.000000000000000 ] - [ 0.125155300000000, 0.000000000000000, 2.830131380000000 ]- # 13 (O) - [ -1.576165450000000, 0.445173970000000, 0.255796340000000 ] - [ 0.661157730000000, -2.835109660000000, 0.123496160000000 ] - [ 0.107563900000000, 0.016399100000000, -1.910808170000000 ]- # 14 (O) - [ -1.576165450000000, 0.445173970000000, -0.255796340000000 ] - [ 0.661157730000000, -2.835109660000000, -0.123496160000000 ] - [ -0.107563900000000, -0.016399100000000, -1.910808170000000 ]- # 15 (O) - [ -1.576165450000000, -0.445173970000000, -0.255796340000000 ] - [ -0.661157730000000, -2.835109660000000, 0.123496160000000 ] - [ -0.107563900000000, 0.016399100000000, -1.910808170000000 ]- # 16 (O) - [ -2.592849190000000, 0.000000000000000, 0.388449290000000 ] - [ 0.000000000000000, -1.697777100000000, 0.000000000000000 ] - [ 0.220292020000000, 0.000000000000000, -2.346780740000000 ]- # 17 (O) - [ -1.576165450000000, 0.445173970000000, -0.255796340000000 ] - [ 0.661157730000000, -2.835109660000000, -0.123496160000000 ] - [ -0.107563900000000, -0.016399100000000, -1.910808170000000 ]- # 18 (O) - [ -2.592849190000000, 0.000000000000000, 0.388449290000000 ] - [ 0.000000000000000, -1.697777100000000, 0.000000000000000 ] - [ 0.220292020000000, 0.000000000000000, -2.346780740000000 ]- # 19 (O) - [ -1.892422250000000, 0.000000000000000, 0.826918550000000 ] - [ 0.000000000000000, -1.694385710000000, 0.000000000000000 ] - [ 0.579700010000000, 0.000000000000000, -2.059520110000000 ]- # 20 (O) - [ -1.892422250000000, 0.000000000000000, -0.826918550000000 ] - [ 0.000000000000000, -1.694385710000000, 0.000000000000000 ] - [ -0.579700010000000, 0.000000000000000, -2.059520110000000 ]- # 21 (O) - [ -1.576165450000000, -0.445173970000000, 0.255796340000000 ] - [ -0.661157730000000, -2.835109660000000, -0.123496160000000 ] - [ 0.107563900000000, -0.016399100000000, -1.910808170000000 ]- # 22 (O) - [ -1.576165450000000, 0.445173970000000, 0.255796340000000 ] - [ 0.661157730000000, -2.835109660000000, 0.123496160000000 ] - [ 0.107563900000000, 0.016399100000000, -1.910808170000000 ]- # 23 (O) - [ -1.892422250000000, 0.000000000000000, 0.826918550000000 ] - [ 0.000000000000000, -1.694385710000000, 0.000000000000000 ] - [ 0.579700010000000, 0.000000000000000, -2.059520110000000 ]- # 24 (O) - [ -2.592849190000000, 0.000000000000000, -0.388449290000000 ] - [ 0.000000000000000, -1.697777100000000, 0.000000000000000 ] - [ -0.220292020000000, 0.000000000000000, -2.346780740000000 ]- # 25 (O) - [ -1.576165450000000, -0.445173970000000, -0.255796340000000 ] - [ -0.661157730000000, -2.835109660000000, 0.123496160000000 ] - [ -0.107563900000000, 0.016399100000000, -1.910808170000000 ]- # 26 (O) - [ -1.892422250000000, 0.000000000000000, -0.826918550000000 ] - [ 0.000000000000000, -1.694385710000000, 0.000000000000000 ] - [ -0.579700010000000, 0.000000000000000, -2.059520110000000 ]- # 27 (O) - [ -2.592849190000000, 0.000000000000000, -0.388449290000000 ] - [ 0.000000000000000, -1.697777100000000, 0.000000000000000 ] - [ -0.220292020000000, 0.000000000000000, -2.346780740000000 ]- # 28 (O) - [ -1.576165450000000, -0.445173970000000, 0.255796340000000 ] - [ -0.661157730000000, -2.835109660000000, -0.123496160000000 ] - [ 0.107563900000000, -0.016399100000000, -1.910808170000000 ]dielectric_constant: - [ 4.031323030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.593118260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.359849260000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1451943200000000, 0.0536203300000000, 0.0041721700000000 ] - [ 0.0033312400000000, -0.0003376900000000, -0.0004077400000000 ] - [ -0.0036827800000000, -0.0000958000000000, 0.0015201500000000 ] - [ 0.0020478900000000, 0.0002259600000000, -0.0001321200000000 ] - [ 0.0038284700000000, 0.0010576500000000, -0.0009966200000000 ] - [ 0.0038207000000000, 0.0010611000000000, -0.0010087400000000 ] - [ 0.0002925500000000, 0.0001960300000000, -0.0002416300000000 ] - [ 0.0002862900000000, 0.0001939400000000, -0.0002412900000000 ] - [ 0.0018164400000000, -0.0029917400000000, 0.0001394700000000 ] - [ 0.0018046800000000, 0.0015537800000000, -0.0015393300000000 ] - [ 0.0018173700000000, 0.0015518100000000, -0.0015424100000000 ] - [ 0.0018054200000000, -0.0029965500000000, 0.0001355500000000 ] - [ -0.0186618200000000, 0.0027003600000000, 0.0068777600000000 ] - [ 0.0027245300000000, 0.0000581100000000, -0.0002418300000000 ] - [ -0.0186450300000000, 0.0028080800000000, 0.0068606400000000 ] - [ 0.0027246800000000, 0.0000529100000000, -0.0002392600000000 ] - [ -0.0005693100000000, 0.0011156100000000, -0.0018982100000000 ] - [ 0.0001994300000000, -0.0003896400000000, -0.0003809900000000 ] - [ 0.0049121700000000, -0.0174980600000000, 0.0052397000000000 ] - [ 0.0010760700000000, 0.0003182400000000, 0.0003493300000000 ] - [ -0.0009667300000000, -0.0015942800000000, 0.0014813700000000 ] - [ 0.0004210700000000, 0.0008817500000000, -0.0001223700000000 ] - [ 0.0117659200000000, 0.0031979500000000, -0.0177229000000000 ] - [ 0.0009960900000000, -0.0008572600000000, -0.0000053100000000 ] - [ 0.0126958200000000, 0.0033097100000000, -0.0196918600000000 ] - [ 0.0019071700000000, -0.0008544400000000, -0.0019559500000000 ] - [ -0.0000639900000000, -0.0015957100000000, -0.0004555600000000 ] - [ 0.0013314400000000, 0.0008776100000000, -0.0020685400000000 ] - [ 0.0057832700000000, -0.0174980200000000, 0.0070976000000000 ] - [ 0.0019848900000000, 0.0003216200000000, 0.0022951100000000 ] - [ 0.0003417700000000, 0.0011181000000000, 0.0000517500000000 ] - [ 0.0011071200000000, -0.0003937500000000, 0.0015635700000000 ] - [ 0.0117294200000000, -0.0071750200000000, -0.0040578000000000 ] - [ 0.0068244500000000, 0.0019520800000000, 0.0035883400000000 ] - [ 0.0009326100000000, 0.0029488200000000, 0.0019991100000000 ] - [ 0.0012693000000000, -0.0006960500000000, 0.0017961200000000 ] - [ -0.0163176400000000, 0.0079695900000000, -0.0003310800000000 ] - [ 0.0040325300000000, -0.0001367600000000, -0.0007090600000000 ] - [ -0.0050730700000000, -0.0011659900000000, -0.0012027600000000 ] - [ 0.0024414000000000, 0.0001554300000000, -0.0011831700000000 ] - [ 0.0014242300000000, 0.0029412500000000, -0.0009353700000000 ] - [ 0.0017763000000000, -0.0006946100000000, -0.0011404600000000 ] - [ 0.0123074200000000, -0.0072529000000000, -0.0070624000000000 ] - [ 0.0073103000000000, 0.0019427900000000, 0.0006370900000000 ] - [ -0.0045626900000000, -0.0011665500000000, 0.0017268500000000 ] - [ 0.0029420500000000, 0.0001563700000000, 0.0017519300000000 ] - [ -0.0157605700000000, 0.0079929600000000, 0.0026498000000000 ] - [ 0.0045373000000000, -0.0001372200000000, 0.0022241700000000 ] - [ 0.0010872400000000, -0.0017601800000000, -0.0006596100000000 ] - [ 0.0001134700000000, -0.0023555700000000, -0.0011941500000000 ] - [ -0.0029308000000000, 0.0012946000000000, 0.0045247400000000 ] - [ -0.0010609500000000, -0.0015465400000000, -0.0010683600000000 ] - [ 0.0021642200000000, -0.0032311900000000, 0.0012532300000000 ] - [ -0.0003036500000000, -0.0018375600000000, 0.0009468100000000 ] - [ 0.0289209700000000, -0.0049229600000000, 0.0088971100000000 ] - [ -0.0011832800000000, -0.0017817400000000, 0.0009065000000000 ] - [ 0.0043635000000000, 0.0061329800000000, -0.0007953000000000 ] - [ -0.0021967100000000, -0.0029837100000000, -0.0014330300000000 ] - [ 0.0031228900000000, -0.0018367200000000, -0.0019152400000000 ] - [ -0.0023372500000000, -0.0022382400000000, -0.0011936500000000 ] - [ 0.0006088400000000, 0.0009758200000000, -0.0021132400000000 ] - [ -0.0018859700000000, -0.0008800800000000, -0.0018891000000000 ] - [ 0.0006375000000000, -0.0019993600000000, -0.0028132700000000 ] - [ -0.0037245100000000, 0.0007139500000000, -0.0008351600000000 ] - [ 0.0266004400000000, -0.0001871100000000, 0.0055224100000000 ] - [ -0.0026725400000000, 0.0026791000000000, -0.0013659900000000 ] - [ 0.0006728800000000, 0.0012313700000000, -0.0010195600000000 ] - [ -0.0017924100000000, 0.0026271200000000, -0.0013274000000000 ] - [ 0.0010335300000000, -0.0019982800000000, 0.0014827400000000 ] - [ -0.0033460500000000, 0.0007129700000000, 0.0034497900000000 ] - [ 0.0009920800000000, 0.0009757200000000, 0.0021853500000000 ] - [ -0.0015142400000000, -0.0008802900000000, 0.0024132000000000 ] - [ 0.0015459700000000, 0.0018299100000000, -0.0004747700000000 ] - [ -0.0014193600000000, -0.0002151700000000, 0.0008534100000000 ] - [ 0.0144718200000000, -0.0052208400000000, 0.0030641500000000 ] - [ -0.0021928100000000, 0.0002014600000000, 0.0009736900000000 ] - [ -0.0043719200000000, 0.0045916900000000, -0.0051478100000000 ] - [ -0.0022893700000000, -0.0003286700000000, -0.0004174100000000 ] - [ 0.0004330000000000, -0.0007203500000000, 0.0009968600000000 ] - [ -0.0008448800000000, 0.0003295600000000, -0.0001001800000000 ] - [ 0.0017667400000000, 0.0042895000000000, -0.0002182500000000 ] - [ -0.0006638700000000, 0.0006684300000000, -0.0016950400000000 ] - [ -0.0040916100000000, -0.0044364100000000, 0.0050391300000000 ] - [ -0.0004033600000000, 0.0029557500000000, -0.0006802500000000 ] - [ -0.0044154700000000, 0.0057515000000000, 0.0068117500000000 ] - [ -0.0025531600000000, 0.0029167500000000, 0.0012069000000000 ] - [ -0.0003999300000000, 0.0027032000000000, 0.0016132800000000 ] - [ -0.0013785200000000, 0.0021092000000000, 0.0010827000000000 ] - [ 0.0150435500000000, -0.0046663200000000, 0.0022907200000000 ] - [ -0.0022282900000000, 0.0002002900000000, 0.0005776700000000 ] - [ 0.0015149000000000, 0.0018153900000000, -0.0008742900000000 ] - [ -0.0014563000000000, -0.0002138300000000, 0.0004545800000000 ] - [ 0.0030678000000000, -0.0024196300000000, 0.0023464900000000 ] - [ -0.0019930600000000, 0.0000174800000000, 0.0018718900000000 ] - [ 0.0306263700000000, -0.0202221200000000, -0.0089604100000000 ] - [ -0.0039468100000000, 0.0000485000000000, 0.0016866800000000 ] - [ 0.0046254000000000, 0.0026287600000000, 0.0003553900000000 ] - [ -0.0008472500000000, 0.0022207800000000, 0.0010804000000000 ] - [ 0.0058593800000000, 0.0106147200000000, 0.0014809800000000 ] - [ -0.0007078600000000, 0.0014814800000000, 0.0008416200000000 ] - [ 0.0004732900000000, -0.0007182900000000, 0.0005996600000000 ] - [ -0.0008132400000000, 0.0003277900000000, -0.0005008900000000 ] - [ -0.0043218400000000, 0.0045638400000000, -0.0055226900000000 ] - [ -0.0022562400000000, -0.0003252800000000, -0.0008167600000000 ] - [ 0.0310096700000000, -0.0197192500000000, -0.0129388600000000 ] - [ -0.0035750900000000, 0.0000482700000000, -0.0026125900000000 ] - [ 0.0034438900000000, -0.0024214900000000, -0.0019506900000000 ] - [ -0.0016147100000000, 0.0000182000000000, -0.0024283500000000 ] - [ -0.0055673500000000, -0.0088906200000000, 0.0072771600000000 ] - [ -0.0018963300000000, -0.0015109300000000, 0.0015931500000000 ] - [ 0.0002999100000000, -0.0001696900000000, 0.0020560100000000 ] - [ -0.0021540500000000, -0.0037895800000000, 0.0005833400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0536398300000000, -0.2376142700000000, -0.0603591700000000 ] - [ -0.0003375000000000, -0.0017855900000000, -0.0004490200000000 ] - [ -0.0000956800000000, 0.0059139600000000, 0.0000554500000000 ] - [ 0.0002256100000000, 0.0011507100000000, 0.0000644700000000 ] - [ 0.0010608800000000, -0.0036146300000000, -0.0012106800000000 ] - [ 0.0010575400000000, -0.0036215500000000, -0.0012269300000000 ] - [ 0.0001936900000000, 0.0026722600000000, -0.0000038000000000 ] - [ 0.0001964200000000, 0.0026746900000000, -0.0000020600000000 ] - [ -0.0015478300000000, 0.0004653400000000, 0.0006750900000000 ] - [ 0.0029959200000000, 0.0004673800000000, -0.0018489200000000 ] - [ 0.0029922000000000, 0.0004710600000000, -0.0018443500000000 ] - [ -0.0015579700000000, 0.0004727600000000, 0.0006775100000000 ] - [ -0.0027682500000000, 0.0385563900000000, 0.0008001900000000 ] - [ -0.0000556600000000, 0.0003177100000000, -0.0001900400000000 ] - [ -0.0027403400000000, 0.0379840700000000, 0.0007530300000000 ] - [ -0.0000557200000000, 0.0003190000000000, -0.0001899800000000 ] - [ 0.0001315200000000, 0.0055488700000000, -0.0003311000000000 ] - [ -0.0006157400000000, 0.0012653700000000, -0.0011837800000000 ] - [ -0.0076105500000000, -0.0013740400000000, -0.0088480400000000 ] - [ 0.0005008700000000, -0.0012753800000000, -0.0000235100000000 ] - [ -0.0017228500000000, 0.0039139800000000, 0.0026529300000000 ] - [ -0.0002845500000000, 0.0012446900000000, 0.0010593300000000 ] - [ 0.0138817400000000, -0.0049205000000000, -0.0218237200000000 ] - [ -0.0003281400000000, -0.0012320500000000, -0.0000146700000000 ] - [ 0.0148212900000000, -0.0048795100000000, -0.0238045800000000 ] - [ 0.0005849600000000, -0.0012347700000000, -0.0019646600000000 ] - [ -0.0008048600000000, 0.0039328800000000, 0.0006934900000000 ] - [ 0.0006260000000000, 0.0012475100000000, -0.0008901900000000 ] - [ -0.0067337500000000, -0.0015189100000000, -0.0069527500000000 ] - [ 0.0014119900000000, -0.0012762500000000, 0.0019265100000000 ] - [ 0.0010366300000000, 0.0055375200000000, 0.0016134000000000 ] - [ 0.0002938400000000, 0.0012657800000000, 0.0007637400000000 ] - [ -0.0144573000000000, -0.0038658900000000, 0.0078028300000000 ] - [ 0.0029752000000000, -0.0015272700000000, 0.0025270400000000 ] - [ 0.0023532800000000, 0.0045563700000000, 0.0015684100000000 ] - [ -0.0014844900000000, 0.0013843500000000, 0.0013176000000000 ] - [ 0.0089409200000000, -0.0042145100000000, 0.0130775700000000 ] - [ -0.0006173300000000, -0.0005719600000000, -0.0010870400000000 ] - [ -0.0013549200000000, 0.0044855600000000, -0.0030222700000000 ] - [ 0.0003303800000000, 0.0005736900000000, -0.0013908600000000 ] - [ 0.0028610400000000, 0.0045557800000000, -0.0013682300000000 ] - [ -0.0009882400000000, 0.0013840000000000, -0.0016191100000000 ] - [ -0.0139476100000000, -0.0038585900000000, 0.0048585100000000 ] - [ 0.0034872900000000, -0.0015152900000000, -0.0004072900000000 ] - [ -0.0008501600000000, 0.0044954400000000, -0.0001016000000000 ] - [ 0.0008326900000000, 0.0005731300000000, 0.0015472500000000 ] - [ 0.0094279800000000, -0.0041443400000000, 0.0159686300000000 ] - [ -0.0001147600000000, -0.0005709500000000, 0.0018504800000000 ] - [ 0.0016853400000000, -0.0055798200000000, -0.0015427900000000 ] - [ 0.0009521400000000, -0.0036802400000000, -0.0008121700000000 ] - [ -0.0038469200000000, 0.0089662500000000, 0.0036666100000000 ] - [ 0.0002060800000000, -0.0001227200000000, -0.0015203700000000 ] - [ 0.0019019200000000, -0.0066206300000000, 0.0010568800000000 ] - [ 0.0007127100000000, -0.0033217000000000, 0.0012562800000000 ] - [ -0.0022012900000000, 0.0176201100000000, 0.0009673900000000 ] - [ 0.0009099000000000, -0.0006238300000000, 0.0006983400000000 ] - [ 0.0027386600000000, -0.0040362900000000, 0.0039385500000000 ] - [ -0.0011058600000000, -0.0019867000000000, -0.0010815800000000 ] - [ -0.0041173400000000, -0.0081900200000000, -0.0054864900000000 ] - [ -0.0002640600000000, -0.0029876900000000, -0.0015090900000000 ] - [ 0.0008275400000000, -0.0013463100000000, -0.0021920700000000 ] - [ -0.0014690700000000, -0.0013434900000000, -0.0017064900000000 ] - [ -0.0020299900000000, 0.0018031100000000, -0.0004932000000000 ] - [ 0.0002695500000000, 0.0013172200000000, -0.0040951700000000 ] - [ -0.0035586900000000, 0.0220571700000000, -0.0011472600000000 ] - [ -0.0005786000000000, 0.0038413500000000, -0.0015762500000000 ] - [ 0.0004149700000000, -0.0021516000000000, -0.0012143100000000 ] - [ -0.0007760700000000, 0.0011425200000000, -0.0010164900000000 ] - [ -0.0016519300000000, 0.0018137000000000, 0.0038160300000000 ] - [ 0.0006447700000000, 0.0013141500000000, 0.0001960200000000 ] - [ 0.0012010400000000, -0.0013477800000000, 0.0021030800000000 ] - [ -0.0010892500000000, -0.0013428400000000, 0.0025937800000000 ] - [ 0.0011567300000000, -0.0043839700000000, -0.0006948900000000 ] - [ -0.0002130300000000, -0.0004922600000000, 0.0001469400000000 ] - [ -0.0059865900000000, 0.0145130600000000, 0.0085255400000000 ] - [ 0.0004942300000000, 0.0004896400000000, 0.0010562600000000 ] - [ 0.0015980500000000, 0.0017122700000000, 0.0021151600000000 ] - [ -0.0013851600000000, 0.0007684000000000, -0.0002241300000000 ] - [ -0.0010365500000000, -0.0021361900000000, -0.0004339200000000 ] - [ 0.0004486400000000, -0.0007605900000000, 0.0003176700000000 ] - [ 0.0025830400000000, -0.0004172000000000, -0.0026855600000000 ] - [ 0.0000697000000000, 0.0013267900000000, -0.0009757200000000 ] - [ -0.0052046700000000, -0.0038097700000000, 0.0062017700000000 ] - [ 0.0010892300000000, 0.0025184500000000, -0.0013362700000000 ] - [ -0.0053536200000000, 0.0134468700000000, 0.0059746500000000 ] - [ -0.0012856800000000, 0.0043416400000000, 0.0007533000000000 ] - [ 0.0001942300000000, -0.0011209400000000, 0.0007324700000000 ] - [ -0.0005352200000000, 0.0007832100000000, 0.0014622400000000 ] - [ -0.0053504500000000, 0.0154255900000000, 0.0076971100000000 ] - [ 0.0004572800000000, 0.0004907000000000, 0.0006588900000000 ] - [ 0.0011113000000000, -0.0043920400000000, -0.0010804300000000 ] - [ -0.0002501400000000, -0.0004930600000000, -0.0002504500000000 ] - [ -0.0003870300000000, -0.0051105100000000, 0.0028738300000000 ] - [ 0.0000413000000000, -0.0003645200000000, 0.0021488000000000 ] - [ -0.0151865400000000, 0.0597825100000000, 0.0212381300000000 ] - [ -0.0012727600000000, 0.0003537000000000, 0.0021634800000000 ] - [ -0.0026353900000000, -0.0037475500000000, -0.0032437100000000 ] - [ 0.0012255600000000, 0.0014770100000000, 0.0007649000000000 ] - [ 0.0041950800000000, 0.0004054000000000, 0.0061555600000000 ] - [ 0.0003827100000000, 0.0024766700000000, 0.0011938700000000 ] - [ -0.0010053400000000, -0.0021384100000000, -0.0008376000000000 ] - [ 0.0004837200000000, -0.0007589400000000, -0.0000799700000000 ] - [ 0.0016580800000000, 0.0016728900000000, 0.0017505900000000 ] - [ -0.0013463300000000, 0.0007683100000000, -0.0006222700000000 ] - [ -0.0164313100000000, 0.0627427300000000, 0.0189911600000000 ] - [ -0.0008930400000000, 0.0003537900000000, -0.0021360500000000 ] - [ -0.0000035900000000, -0.0050977100000000, -0.0014293700000000 ] - [ 0.0004178500000000, -0.0003650600000000, -0.0021512700000000 ] - [ -0.0066927700000000, -0.0082765700000000, 0.0084577200000000 ] - [ -0.0004011500000000, -0.0019433000000000, 0.0009377000000000 ] - [ 0.0011081300000000, -0.0049075700000000, -0.0004255300000000 ] - [ -0.0014195500000000, -0.0031413900000000, 0.0012950700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0041588600000000, -0.0603285600000000, -0.1841333300000000 ] - [ -0.0004076200000000, -0.0004491200000000, -0.0007123500000000 ] - [ 0.0015201300000000, 0.0000553100000000, -0.0024824600000000 ] - [ -0.0001324100000000, 0.0000644000000000, -0.0003303900000000 ] - [ 0.0009955700000000, 0.0012196200000000, 0.0062129200000000 ] - [ 0.0010088900000000, 0.0012181900000000, 0.0062080200000000 ] - [ 0.0002408200000000, 0.0000035300000000, 0.0010183300000000 ] - [ 0.0002419600000000, 0.0000025900000000, 0.0010210900000000 ] - [ 0.0015396000000000, -0.0018433900000000, 0.0029693500000000 ] - [ -0.0001379600000000, 0.0006796400000000, 0.0029771600000000 ] - [ -0.0001375400000000, 0.0006726400000000, 0.0029694600000000 ] - [ 0.0015415500000000, -0.0018504000000000, 0.0029772000000000 ] - [ 0.0068762100000000, -0.0008339000000000, -0.0163427100000000 ] - [ -0.0002404100000000, 0.0001901200000000, -0.0004996500000000 ] - [ 0.0068625100000000, -0.0007189600000000, -0.0163574100000000 ] - [ -0.0002407900000000, 0.0001898800000000, -0.0004997500000000 ] - [ 0.0001215100000000, 0.0022738700000000, 0.0002929200000000 ] - [ -0.0004754700000000, 0.0003484000000000, -0.0009400200000000 ] - [ 0.0086715400000000, -0.0225841900000000, 0.0117164100000000 ] - [ -0.0007828200000000, -0.0004016900000000, -0.0012250100000000 ] - [ -0.0007554000000000, 0.0015246200000000, 0.0013536900000000 ] - [ -0.0003872100000000, 0.0003905700000000, 0.0007823700000000 ] - [ -0.0114346200000000, -0.0065368200000000, 0.0163261500000000 ] - [ 0.0003816100000000, -0.0004450000000000, 0.0000258800000000 ] - [ -0.0104807700000000, -0.0064168300000000, 0.0144260900000000 ] - [ 0.0012883400000000, -0.0004447600000000, -0.0019169000000000 ] - [ 0.0001517400000000, 0.0015314500000000, -0.0005898800000000 ] - [ 0.0005212700000000, 0.0003909600000000, -0.0011629400000000 ] - [ 0.0094551900000000, -0.0225352100000000, 0.0135272300000000 ] - [ 0.0001274200000000, -0.0004018600000000, 0.0007240000000000 ] - [ 0.0010260300000000, 0.0022696700000000, 0.0022347600000000 ] - [ 0.0004326900000000, 0.0003485200000000, 0.0010049900000000 ] - [ -0.0111146700000000, 0.0028255000000000, 0.0013885800000000 ] - [ 0.0030236600000000, 0.0016210600000000, -0.0009350600000000 ] - [ -0.0018370100000000, -0.0016962300000000, 0.0007874900000000 ] - [ 0.0003802100000000, -0.0003416200000000, 0.0005538800000000 ] - [ 0.0030392700000000, 0.0158318500000000, 0.0231287000000000 ] - [ -0.0006273000000000, 0.0000133700000000, -0.0010022100000000 ] - [ -0.0008893700000000, -0.0020869500000000, 0.0016998400000000 ] - [ -0.0005502200000000, 0.0000011100000000, -0.0013507400000000 ] - [ -0.0013389000000000, -0.0017047600000000, -0.0021494100000000 ] - [ 0.0008794000000000, -0.0003405200000000, -0.0023801800000000 ] - [ -0.0106343700000000, 0.0028178800000000, -0.0015150900000000 ] - [ 0.0035275300000000, 0.0016206100000000, -0.0038558300000000 ] - [ -0.0003806000000000, -0.0020792900000000, 0.0046332200000000 ] - [ -0.0000494300000000, 0.0000015000000000, 0.0015870900000000 ] - [ 0.0034984200000000, 0.0156491600000000, 0.0258447300000000 ] - [ -0.0001246500000000, 0.0000133000000000, 0.0019364500000000 ] - [ 0.0009453200000000, -0.0028246300000000, -0.0017723300000000 ] - [ 0.0006927500000000, -0.0023793600000000, -0.0011638500000000 ] - [ 0.0054900400000000, -0.0043736100000000, -0.0065755800000000 ] - [ -0.0003390500000000, -0.0021076000000000, -0.0009174500000000 ] - [ 0.0006480700000000, -0.0032686700000000, 0.0012841600000000 ] - [ 0.0008937600000000, -0.0023818200000000, 0.0012171500000000 ] - [ 0.0117662600000000, -0.0022790200000000, 0.0261096800000000 ] - [ 0.0011992900000000, -0.0019081400000000, 0.0010711300000000 ] - [ -0.0009242400000000, 0.0076268700000000, 0.0023633400000000 ] - [ -0.0005950300000000, -0.0020665100000000, -0.0009037200000000 ] - [ -0.0037768900000000, -0.0052271200000000, -0.0001300600000000 ] - [ -0.0003300400000000, -0.0025243600000000, -0.0012896000000000 ] - [ -0.0006991600000000, 0.0008169900000000, -0.0027120000000000 ] - [ 0.0002617600000000, 0.0002975300000000, -0.0026885800000000 ] - [ -0.0036151600000000, -0.0019352600000000, -0.0044001200000000 ] - [ -0.0002061400000000, -0.0006068000000000, -0.0044094900000000 ] - [ 0.0088266900000000, 0.0025757600000000, 0.0221161000000000 ] - [ -0.0002882400000000, 0.0025540600000000, -0.0012026800000000 ] - [ -0.0008397400000000, 0.0011935600000000, -0.0009887800000000 ] - [ -0.0005939200000000, 0.0020792300000000, -0.0010544700000000 ] - [ -0.0032503800000000, -0.0019360600000000, -0.0000987900000000 ] - [ 0.0001734900000000, -0.0006113200000000, -0.0001071500000000 ] - [ -0.0003249100000000, 0.0008181500000000, 0.0015844100000000 ] - [ 0.0006367800000000, 0.0002967500000000, 0.0016124000000000 ] - [ 0.0001302400000000, -0.0022617000000000, 0.0011666800000000 ] - [ 0.0001315100000000, -0.0001284400000000, 0.0004815600000000 ] - [ 0.0018034000000000, 0.0056830300000000, 0.0133086800000000 ] - [ 0.0003544600000000, 0.0001289700000000, 0.0011907700000000 ] - [ -0.0048616000000000, 0.0047527900000000, -0.0105692200000000 ] - [ 0.0004394600000000, 0.0002947500000000, -0.0007202700000000 ] - [ -0.0004180000000000, -0.0004929000000000, -0.0011206900000000 ] - [ 0.0001091600000000, -0.0001435700000000, -0.0001596100000000 ] - [ 0.0019876800000000, 0.0013278100000000, -0.0026816600000000 ] - [ 0.0003121700000000, 0.0017080500000000, -0.0012387200000000 ] - [ 0.0028534700000000, 0.0067377400000000, -0.0064461700000000 ] - [ 0.0000163700000000, 0.0025171500000000, -0.0009767600000000 ] - [ 0.0039813200000000, 0.0000651100000000, -0.0043176400000000 ] - [ -0.0018247400000000, 0.0023537900000000, 0.0013512700000000 ] - [ -0.0005434100000000, 0.0016344100000000, 0.0004979100000000 ] - [ -0.0007946700000000, 0.0020809400000000, 0.0011093500000000 ] - [ 0.0019623700000000, 0.0058836600000000, 0.0126910000000000 ] - [ 0.0003164500000000, 0.0001291200000000, 0.0007903200000000 ] - [ 0.0000920800000000, -0.0022743200000000, 0.0007726300000000 ] - [ 0.0000931400000000, -0.0001286700000000, 0.0000838900000000 ] - [ -0.0004412400000000, 0.0022448600000000, 0.0029333100000000 ] - [ -0.0002232900000000, -0.0000387400000000, 0.0023145400000000 ] - [ -0.0119254300000000, 0.0241757000000000, 0.0335557600000000 ] - [ -0.0005315400000000, 0.0001141300000000, 0.0022414700000000 ] - [ -0.0022846800000000, -0.0007715000000000, 0.0021539700000000 ] - [ 0.0011575700000000, 0.0019368000000000, 0.0009839900000000 ] - [ 0.0005734300000000, 0.0121427500000000, 0.0046347900000000 ] - [ 0.0008930400000000, 0.0023949200000000, 0.0013706900000000 ] - [ -0.0003824600000000, -0.0004927700000000, -0.0015203600000000 ] - [ 0.0001457200000000, -0.0001437900000000, -0.0005574600000000 ] - [ -0.0048215200000000, 0.0047248100000000, -0.0109616100000000 ] - [ 0.0004821400000000, 0.0002981900000000, -0.0011147000000000 ] - [ -0.0120796000000000, 0.0252215100000000, 0.0295857100000000 ] - [ -0.0001535700000000, 0.0001138900000000, -0.0020570500000000 ] - [ -0.0000581600000000, 0.0022399600000000, -0.0013624300000000 ] - [ 0.0001532600000000, -0.0000387300000000, -0.0019845200000000 ] - [ 0.0013886900000000, 0.0022916300000000, -0.0042197200000000 ] - [ -0.0014694900000000, -0.0019443000000000, 0.0012940000000000 ] - [ 0.0005075800000000, -0.0031422200000000, -0.0004244900000000 ] - [ -0.0011749500000000, -0.0027527100000000, 0.0010304200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001048900000000, 0.0005872900000000, 0.0005742200000000 ] - [ 0.0006525500000000, -0.0001627400000000, -0.0000218700000000 ] - [ 0.0053906300000000, -0.0071222300000000, 0.0090195000000000 ] - [ 0.0015338700000000, 0.0009624500000000, -0.0003302300000000 ] - [ 0.0008804100000000, 0.0001686400000000, -0.0000664100000000 ] - [ -0.0005219100000000, -0.0012665500000000, 0.0003028000000000 ] - [ 0.0014510100000000, 0.0001327000000000, -0.0008300900000000 ] - [ 0.0122177200000000, 0.0143861400000000, 0.0110239400000000 ] - [ 0.0014510100000000, -0.0001327000000000, -0.0008300900000000 ] - [ 0.0122177200000000, -0.0143861400000000, 0.0110239400000000 ] - [ 0.0008804100000000, -0.0001686400000000, -0.0000664100000000 ] - [ -0.0005219100000000, 0.0012665500000000, 0.0003028000000000 ] - [ 0.0053906300000000, 0.0071222300000000, 0.0090195000000000 ] - [ 0.0015338700000000, -0.0009624500000000, -0.0003302300000000 ] - [ -0.0001048900000000, -0.0005872900000000, 0.0005742200000000 ] - [ 0.0006525500000000, 0.0001627400000000, -0.0000218700000000 ] - [ -0.2561747500000000, 0.0000000000000000, -0.1569457800000000 ] - [ 0.0003863600000000, 0.0000000000000000, -0.0003720600000000 ] - [ -0.0016040900000000, 0.0000000000000000, -0.0023200400000000 ] - [ -0.0000492000000000, 0.0000000000000000, -0.0005196000000000 ] - [ 0.0048388100000000, 0.0000000000000000, -0.0023301400000000 ] - [ 0.0049118300000000, 0.0000000000000000, -0.0019058500000000 ] - [ -0.0003806900000000, 0.0000000000000000, 0.0010082200000000 ] - [ -0.0003831200000000, 0.0000000000000000, 0.0007439800000000 ] - [ -0.0021933500000000, -0.0029135900000000, 0.0014102100000000 ] - [ 0.0008863800000000, -0.0001046900000000, -0.0013451000000000 ] - [ -0.0021933500000000, 0.0029135900000000, 0.0014102100000000 ] - [ 0.0008863800000000, 0.0001046900000000, -0.0013451000000000 ] - [ 0.0006515500000000, 0.0002016000000000, 0.0009834000000000 ] - [ 0.0009017600000000, -0.0007142000000000, 0.0015543900000000 ] - [ 0.0006515500000000, -0.0002016000000000, 0.0009834000000000 ] - [ 0.0009017600000000, 0.0007142000000000, 0.0015543900000000 ] - [ 0.0013243800000000, 0.0008272400000000, 0.0016280300000000 ] - [ -0.0024725100000000, -0.0031488800000000, -0.0011259700000000 ] - [ 0.0013243800000000, -0.0008272400000000, 0.0016280300000000 ] - [ -0.0024725100000000, 0.0031488800000000, -0.0011259700000000 ] - [ -0.0008777500000000, 0.0071562100000000, -0.0071077400000000 ] - [ 0.0015425200000000, -0.0005050100000000, -0.0014929900000000 ] - [ -0.0008777500000000, -0.0071562100000000, -0.0071077400000000 ] - [ 0.0015425200000000, 0.0005050100000000, -0.0014929900000000 ] - [ -0.0034582400000000, 0.0000000000000000, 0.0013091400000000 ] - [ 0.0020439100000000, 0.0000000000000000, -0.0011098400000000 ] - [ -0.0009009200000000, 0.0000000000000000, -0.0011244900000000 ] - [ 0.0012457900000000, 0.0000000000000000, -0.0014908500000000 ] - [ -0.0018410400000000, 0.0000000000000000, 0.0020214800000000 ] - [ 0.0030480400000000, 0.0000000000000000, 0.0026563400000000 ] - [ 0.0001716600000000, 0.0000000000000000, 0.0008063700000000 ] - [ 0.0007913000000000, 0.0000000000000000, 0.0015078900000000 ] - [ -0.0010802700000000, -0.0008419700000000, -0.0000792600000000 ] - [ -0.0033481200000000, -0.0046367400000000, 0.0000467200000000 ] - [ 0.0002886100000000, -0.0022746100000000, -0.0011190100000000 ] - [ 0.0006034400000000, -0.0019728700000000, -0.0009238000000000 ] - [ 0.0621252200000000, -0.0454670100000000, 0.0285894400000000 ] - [ -0.0000599700000000, -0.0022327200000000, 0.0009667500000000 ] - [ 0.0017352200000000, -0.0029926900000000, 0.0011639800000000 ] - [ 0.0001998400000000, -0.0019836900000000, 0.0012072300000000 ] - [ -0.0009427200000000, -0.0024167700000000, -0.0019339200000000 ] - [ -0.0012074600000000, -0.0017373800000000, -0.0013635800000000 ] - [ -0.0008377800000000, -0.0021143100000000, -0.0010196900000000 ] - [ -0.0010993700000000, -0.0028664700000000, -0.0014089400000000 ] - [ 0.0001100600000000, 0.0000000000000000, -0.0016570700000000 ] - [ -0.0045513400000000, 0.0000000000000000, -0.0057896300000000 ] - [ -0.0006957400000000, 0.0000000000000000, -0.0020300700000000 ] - [ 0.0000572000000000, 0.0000000000000000, -0.0022751700000000 ] - [ -0.0008377800000000, 0.0021143100000000, -0.0010196900000000 ] - [ -0.0010993700000000, 0.0028664700000000, -0.0014089400000000 ] - [ -0.0009427200000000, 0.0024167700000000, -0.0019339200000000 ] - [ -0.0012074600000000, 0.0017373800000000, -0.0013635800000000 ] - [ 0.0027576300000000, 0.0044039000000000, 0.0038225300000000 ] - [ -0.0010665300000000, -0.0002222100000000, 0.0023971500000000 ] - [ 0.0027576300000000, -0.0044039000000000, 0.0038225300000000 ] - [ -0.0010665300000000, 0.0002222100000000, 0.0023971500000000 ] - [ -0.0032676900000000, 0.0000000000000000, -0.0004224800000000 ] - [ -0.0017240000000000, 0.0000000000000000, 0.0024817600000000 ] - [ -0.0000092900000000, 0.0000000000000000, 0.0000930300000000 ] - [ -0.0002201300000000, 0.0000000000000000, 0.0004015600000000 ] - [ -0.0006495600000000, -0.0001055400000000, 0.0002042100000000 ] - [ -0.0002235300000000, 0.0010400800000000, -0.0002404800000000 ] - [ -0.0006495600000000, 0.0001055400000000, 0.0002042100000000 ] - [ -0.0002235300000000, -0.0010400800000000, -0.0002404800000000 ] - [ -0.0010802700000000, 0.0008419700000000, -0.0000792600000000 ] - [ -0.0033481200000000, 0.0046367400000000, 0.0000467200000000 ] - [ 0.0002886100000000, 0.0022746100000000, -0.0011190100000000 ] - [ 0.0006034400000000, 0.0019728700000000, -0.0009238000000000 ] - [ 0.0002328700000000, 0.0029828300000000, 0.0007629500000000 ] - [ -0.0012323000000000, 0.0024127600000000, 0.0012408000000000 ] - [ 0.0008472000000000, -0.0021078400000000, -0.0035129200000000 ] - [ -0.0014083800000000, 0.0023054600000000, 0.0011045300000000 ] - [ 0.0015539900000000, -0.0007818500000000, -0.0038246500000000 ] - [ -0.0006738500000000, 0.0001220500000000, 0.0000254800000000 ] - [ 0.0015539900000000, 0.0007818500000000, -0.0038246500000000 ] - [ -0.0006738500000000, -0.0001220500000000, 0.0000254800000000 ] - [ 0.0016844500000000, 0.0000000000000000, -0.0025694800000000 ] - [ -0.0017235200000000, 0.0000000000000000, 0.0018725400000000 ] - [ 0.0006400900000000, 0.0000000000000000, 0.0021116800000000 ] - [ -0.0008771300000000, 0.0000000000000000, 0.0020916100000000 ] - [ 0.0621252200000000, 0.0454670100000000, 0.0285894400000000 ] - [ -0.0000599700000000, 0.0022327200000000, 0.0009667500000000 ] - [ 0.0017352200000000, 0.0029926900000000, 0.0011639800000000 ] - [ 0.0001998400000000, 0.0019836900000000, 0.0012072300000000 ] - [ 0.1024309400000000, 0.0000000000000000, 0.0914374600000000 ] - [ -0.0010987100000000, 0.0000000000000000, -0.0003490200000000 ] - [ 0.0010796000000000, 0.0000000000000000, 0.0005540000000000 ] - [ -0.0005704700000000, 0.0000000000000000, -0.0004604700000000 ] - [ 0.0001909000000000, -0.0002032000000000, -0.0019664200000000 ] - [ 0.0000775600000000, 0.0006861100000000, -0.0020277000000000 ] - [ 0.0001909000000000, 0.0002032000000000, -0.0019664200000000 ] - [ 0.0000775600000000, -0.0006861100000000, -0.0020277000000000 ] - [ 0.0008472000000000, 0.0021078400000000, -0.0035129200000000 ] - [ -0.0014083800000000, -0.0023054600000000, 0.0011045300000000 ] - [ 0.0002328700000000, -0.0029828300000000, 0.0007629500000000 ] - [ -0.0012323000000000, -0.0024127600000000, 0.0012408000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001222200000000, -0.0005810400000000, -0.0005728800000000 ] - [ -0.0006538500000000, 0.0001591000000000, 0.0000210100000000 ] - [ -0.0053044700000000, 0.0072220700000000, -0.0091053100000000 ] - [ -0.0015273300000000, -0.0009508900000000, 0.0003251400000000 ] - [ -0.0008720500000000, -0.0001727900000000, 0.0000671600000000 ] - [ 0.0005087600000000, 0.0012613500000000, -0.0003013700000000 ] - [ -0.0014530000000000, -0.0001238200000000, 0.0008395400000000 ] - [ -0.0122443900000000, -0.0143174400000000, -0.0108916000000000 ] - [ -0.0014530000000000, 0.0001238200000000, 0.0008395400000000 ] - [ -0.0122443900000000, 0.0143174400000000, -0.0108916000000000 ] - [ -0.0008720500000000, 0.0001727900000000, 0.0000671600000000 ] - [ 0.0005087600000000, -0.0012613500000000, -0.0003013700000000 ] - [ -0.0053044700000000, -0.0072220700000000, -0.0091053100000000 ] - [ -0.0015273300000000, 0.0009508900000000, 0.0003251400000000 ] - [ 0.0001222200000000, 0.0005810400000000, -0.0005728800000000 ] - [ -0.0006538500000000, -0.0001591000000000, 0.0000210100000000 ] - [ 0.2525647300000000, 0.0000000000000000, 0.1507665500000000 ] - [ -0.0012973800000000, 0.0000000000000000, -0.0015771400000000 ] - [ 0.0006848700000000, 0.0000000000000000, 0.0003633900000000 ] - [ -0.0008596300000000, 0.0000000000000000, -0.0014259900000000 ] - [ -0.0058312100000000, 0.0000000000000000, 0.0043423800000000 ] - [ -0.0057582700000000, 0.0000000000000000, 0.0038223000000000 ] - [ -0.0005267000000000, 0.0000000000000000, 0.0009383000000000 ] - [ -0.0005291800000000, 0.0000000000000000, 0.0012055200000000 ] - [ 0.0030900400000000, 0.0029063700000000, -0.0033412600000000 ] - [ 0.0000254700000000, 0.0001000300000000, -0.0006041200000000 ] - [ 0.0030900400000000, -0.0029063700000000, -0.0033412600000000 ] - [ 0.0000254700000000, -0.0001000300000000, -0.0006041200000000 ] - [ 0.0002616800000000, -0.0002158800000000, 0.0009633800000000 ] - [ 0.0000072300000000, 0.0007084000000000, 0.0003936000000000 ] - [ 0.0002616800000000, 0.0002158800000000, 0.0009633800000000 ] - [ 0.0000072300000000, -0.0007084000000000, 0.0003936000000000 ] - [ -0.0018206900000000, -0.0008434300000000, 0.0013014200000000 ] - [ 0.0019355800000000, 0.0031157500000000, 0.0040400500000000 ] - [ -0.0018206900000000, 0.0008434300000000, 0.0013014200000000 ] - [ 0.0019355800000000, -0.0031157500000000, 0.0040400500000000 ] - [ 0.0004264200000000, -0.0071269700000000, 0.0041598000000000 ] - [ -0.0020393300000000, 0.0004990400000000, -0.0014428800000000 ] - [ 0.0004264200000000, 0.0071269700000000, 0.0041598000000000 ] - [ -0.0020393300000000, -0.0004990400000000, -0.0014428800000000 ] - [ 0.0039093200000000, 0.0000000000000000, -0.0042272500000000 ] - [ -0.0015449700000000, 0.0000000000000000, -0.0018302700000000 ] - [ 0.0013905000000000, 0.0000000000000000, -0.0018104100000000 ] - [ -0.0007372200000000, 0.0000000000000000, -0.0014465400000000 ] - [ 0.0023765800000000, 0.0000000000000000, 0.0009039100000000 ] - [ -0.0025447400000000, 0.0000000000000000, 0.0002833900000000 ] - [ 0.0003447900000000, 0.0000000000000000, 0.0021182600000000 ] - [ -0.0002927500000000, 0.0000000000000000, 0.0014275700000000 ] - [ 0.0025858700000000, -0.0036455200000000, -0.0022122100000000 ] - [ 0.0048193100000000, 0.0001462900000000, -0.0023224700000000 ] - [ 0.0011924600000000, -0.0021891300000000, -0.0011596400000000 ] - [ 0.0008914500000000, -0.0024932100000000, -0.0013519700000000 ] - [ -0.0600776300000000, 0.0413884700000000, -0.0265193500000000 ] - [ 0.0015483600000000, -0.0022368900000000, 0.0013094200000000 ] - [ -0.0002404200000000, -0.0014823600000000, 0.0011095400000000 ] - [ 0.0012892000000000, -0.0024799700000000, 0.0010696700000000 ] - [ -0.0005516000000000, -0.0020383700000000, -0.0003367900000000 ] - [ -0.0002817900000000, -0.0027242400000000, -0.0009107300000000 ] - [ -0.0006610500000000, -0.0023605100000000, -0.0012544300000000 ] - [ -0.0003899000000000, -0.0016036400000000, -0.0008684100000000 ] - [ -0.0004924300000000, 0.0000000000000000, -0.0026493500000000 ] - [ 0.0042402100000000, 0.0000000000000000, 0.0014866100000000 ] - [ 0.0003076600000000, 0.0000000000000000, -0.0022712600000000 ] - [ -0.0004278900000000, 0.0000000000000000, -0.0020285900000000 ] - [ -0.0006610500000000, 0.0023605100000000, -0.0012544300000000 ] - [ -0.0003899000000000, 0.0016036400000000, -0.0008684100000000 ] - [ -0.0005516000000000, 0.0020383700000000, -0.0003367900000000 ] - [ -0.0002817900000000, 0.0027242400000000, -0.0009107300000000 ] - [ -0.0023550100000000, -0.0043953500000000, 0.0004809000000000 ] - [ 0.0014433800000000, 0.0002278200000000, 0.0019059400000000 ] - [ -0.0023550100000000, 0.0043953500000000, 0.0004809000000000 ] - [ 0.0014433800000000, -0.0002278200000000, 0.0019059400000000 ] - [ 0.0033189800000000, 0.0000000000000000, 0.0008312200000000 ] - [ 0.0017432300000000, 0.0000000000000000, -0.0020583800000000 ] - [ 0.0000369400000000, 0.0000000000000000, 0.0003100100000000 ] - [ 0.0002558300000000, 0.0000000000000000, -0.0000005600000000 ] - [ 0.0006096600000000, 0.0001115700000000, 0.0001985500000000 ] - [ 0.0001977400000000, -0.0010336600000000, 0.0006404900000000 ] - [ 0.0006096600000000, -0.0001115700000000, 0.0001985500000000 ] - [ 0.0001977400000000, 0.0010336600000000, 0.0006404900000000 ] - [ 0.0025858700000000, 0.0036455200000000, -0.0022122100000000 ] - [ 0.0048193100000000, -0.0001462900000000, -0.0023224700000000 ] - [ 0.0011924600000000, 0.0021891300000000, -0.0011596400000000 ] - [ 0.0008914500000000, 0.0024932100000000, -0.0013519700000000 ] - [ -0.0017118200000000, 0.0014766500000000, 0.0015080600000000 ] - [ -0.0002609400000000, 0.0020569800000000, 0.0010360500000000 ] - [ -0.0023264900000000, 0.0065747100000000, 0.0058075300000000 ] - [ -0.0000821800000000, 0.0021558300000000, 0.0011728200000000 ] - [ -0.0015872500000000, 0.0007609700000000, 0.0033863600000000 ] - [ 0.0006398200000000, -0.0001199200000000, -0.0004265100000000 ] - [ -0.0015872500000000, -0.0007609700000000, 0.0033863600000000 ] - [ 0.0006398200000000, 0.0001199200000000, -0.0004265100000000 ] - [ -0.0020798700000000, 0.0000000000000000, 0.0068448200000000 ] - [ 0.0013431700000000, 0.0000000000000000, 0.0024308500000000 ] - [ -0.0010181000000000, 0.0000000000000000, 0.0021897300000000 ] - [ 0.0004970600000000, 0.0000000000000000, 0.0022112300000000 ] - [ -0.0600776300000000, -0.0413884700000000, -0.0265193500000000 ] - [ 0.0015483600000000, 0.0022368900000000, 0.0013094200000000 ] - [ -0.0002404200000000, 0.0014823600000000, 0.0011095400000000 ] - [ 0.0012892000000000, 0.0024799700000000, 0.0010696700000000 ] - [ -0.1009685900000000, 0.0000000000000000, -0.0872085400000000 ] - [ 0.0011344800000000, 0.0000000000000000, -0.0000549400000000 ] - [ -0.0010385500000000, 0.0000000000000000, -0.0009521700000000 ] - [ 0.0005991400000000, 0.0000000000000000, 0.0000563500000000 ] - [ 0.0001402000000000, 0.0002141400000000, -0.0023386500000000 ] - [ 0.0003063500000000, -0.0006784100000000, -0.0022713500000000 ] - [ 0.0001402000000000, -0.0002141400000000, -0.0023386500000000 ] - [ 0.0003063500000000, 0.0006784100000000, -0.0022713500000000 ] - [ -0.0023264900000000, -0.0065747100000000, 0.0058075300000000 ] - [ -0.0000821800000000, -0.0021558300000000, 0.0011728200000000 ] - [ -0.0017118200000000, -0.0014766500000000, 0.0015080600000000 ] - [ -0.0002609400000000, -0.0020569800000000, 0.0010360500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011153300000000, 0.0055450000000000, 0.0022673700000000 ] - [ -0.0003913700000000, 0.0012659700000000, 0.0003475900000000 ] - [ -0.0175506000000000, -0.0013844200000000, -0.0226278900000000 ] - [ 0.0003171500000000, -0.0012799700000000, -0.0004018600000000 ] - [ 0.0008770500000000, 0.0012468100000000, -0.0003902800000000 ] - [ -0.0015889300000000, 0.0039184700000000, -0.0015196200000000 ] - [ -0.0008589700000000, -0.0012365400000000, 0.0004474100000000 ] - [ 0.0032582900000000, -0.0049703400000000, 0.0064812800000000 ] - [ 0.0008526200000000, -0.0012304300000000, -0.0004423100000000 ] - [ -0.0032492000000000, -0.0048304600000000, -0.0064719500000000 ] - [ -0.0008823800000000, 0.0012456900000000, 0.0003913900000000 ] - [ 0.0016008400000000, 0.0039287900000000, 0.0015365400000000 ] - [ 0.0174470500000000, -0.0015080900000000, 0.0224930900000000 ] - [ -0.0003224600000000, -0.0012713400000000, 0.0004015900000000 ] - [ -0.0011183400000000, 0.0055414900000000, -0.0022760100000000 ] - [ 0.0003915900000000, 0.0012648700000000, -0.0003493200000000 ] - [ 0.0045169000000000, -0.4715735600000000, 0.0064367100000000 ] - [ -0.0004561700000000, -0.0011996600000000, -0.0009735600000000 ] - [ -0.0004522200000000, 0.0085953900000000, -0.0009693000000000 ] - [ -0.0004560200000000, 0.0011719000000000, -0.0009751000000000 ] - [ -0.0004575400000000, -0.0049516100000000, 0.0009975800000000 ] - [ -0.0004729600000000, -0.0049516000000000, 0.0009816300000000 ] - [ -0.0004544500000000, 0.0039031400000000, 0.0009735500000000 ] - [ -0.0004536200000000, 0.0039029600000000, 0.0009711300000000 ] - [ -0.0024510300000000, -0.0012594600000000, 0.0026336600000000 ] - [ 0.0003519100000000, 0.0000222200000000, -0.0006034300000000 ] - [ 0.0033687100000000, -0.0012794900000000, -0.0045901500000000 ] - [ 0.0005567100000000, 0.0000189000000000, -0.0013431400000000 ] - [ 0.0006653300000000, 0.0001203600000000, -0.0003816000000000 ] - [ -0.0002562400000000, -0.0000673900000000, 0.0002748600000000 ] - [ 0.0002479400000000, 0.0001169500000000, 0.0023341900000000 ] - [ 0.0011663500000000, -0.0000750700000000, 0.0016735700000000 ] - [ 0.0032539600000000, -0.0000818200000000, 0.0009878700000000 ] - [ -0.0103388800000000, 0.0042832200000000, 0.0027458600000000 ] - [ -0.0037637700000000, -0.0000799900000000, 0.0019418900000000 ] - [ 0.0098819300000000, 0.0042793800000000, 0.0001685600000000 ] - [ 0.0093924100000000, 0.0249059700000000, -0.0130335300000000 ] - [ -0.0007966300000000, 0.0000438500000000, -0.0019765400000000 ] - [ -0.0100445400000000, 0.0251251700000000, 0.0102045700000000 ] - [ 0.0002899800000000, 0.0000387700000000, -0.0009583300000000 ] - [ 0.0002615800000000, -0.0047969200000000, -0.0014666000000000 ] - [ 0.0002477900000000, -0.0008363600000000, -0.0014701500000000 ] - [ 0.0002538100000000, 0.0030312400000000, -0.0014680500000000 ] - [ 0.0002489600000000, 0.0008343900000000, -0.0014675000000000 ] - [ 0.0002675800000000, -0.0025922300000000, 0.0014342000000000 ] - [ 0.0002383900000000, -0.0009765700000000, 0.0014641600000000 ] - [ 0.0002522300000000, 0.0029248200000000, 0.0014629100000000 ] - [ 0.0002515900000000, 0.0009791200000000, 0.0014691500000000 ] - [ 0.0020099200000000, 0.0000500200000000, -0.0004182200000000 ] - [ -0.0009323900000000, 0.0008804800000000, -0.0017828900000000 ] - [ -0.0004301900000000, -0.0046972100000000, -0.0016238900000000 ] - [ 0.0024111600000000, -0.0058169000000000, -0.0005058200000000 ] - [ -0.0436181300000000, 0.1883053900000000, -0.0747243400000000 ] - [ 0.0005993300000000, -0.0012250200000000, 0.0009467200000000 ] - [ 0.0027887500000000, -0.0088145300000000, 0.0001599900000000 ] - [ 0.0008863800000000, -0.0032207900000000, 0.0013045800000000 ] - [ -0.0008629500000000, -0.0008033500000000, -0.0022687800000000 ] - [ -0.0003082800000000, -0.0014920200000000, -0.0011455900000000 ] - [ -0.0007781600000000, -0.0039499800000000, 0.0002175600000000 ] - [ -0.0012482800000000, -0.0029343700000000, -0.0009947900000000 ] - [ -0.0001963600000000, 0.0008322600000000, -0.0021524900000000 ] - [ -0.0001446900000000, -0.0003615800000000, -0.0021162500000000 ] - [ -0.0001865000000000, -0.0007122400000000, -0.0021517200000000 ] - [ -0.0001905300000000, -0.0014246100000000, -0.0021516600000000 ] - [ -0.0007109100000000, 0.0005113900000000, -0.0024895700000000 ] - [ -0.0002403000000000, 0.0015257200000000, -0.0012793600000000 ] - [ -0.0006271700000000, 0.0036691700000000, 0.0000094800000000 ] - [ -0.0011796400000000, 0.0029819300000000, -0.0011273200000000 ] - [ 0.0048618800000000, -0.0035502300000000, 0.0053585300000000 ] - [ -0.0002315600000000, -0.0000462500000000, 0.0025889800000000 ] - [ -0.0045196000000000, -0.0035704400000000, -0.0010855100000000 ] - [ 0.0006141600000000, -0.0000452800000000, 0.0017130800000000 ] - [ 0.0000666600000000, 0.0100613400000000, 0.0001970900000000 ] - [ 0.0000220200000000, 0.0012590900000000, 0.0001937300000000 ] - [ 0.0000197200000000, -0.0028398700000000, 0.0002006300000000 ] - [ 0.0000172100000000, -0.0012003000000000, 0.0002016500000000 ] - [ -0.0013077700000000, 0.0000863500000000, 0.0010249000000000 ] - [ 0.0014271100000000, 0.0001237000000000, 0.0015837700000000 ] - [ 0.0012765000000000, 0.0000872200000000, -0.0006292100000000 ] - [ -0.0014701600000000, 0.0001334500000000, -0.0011917700000000 ] - [ -0.0005146000000000, 0.0045209800000000, -0.0018680700000000 ] - [ 0.0024585600000000, 0.0053124600000000, -0.0005035500000000 ] - [ 0.0019240200000000, -0.0002332300000000, -0.0006489700000000 ] - [ -0.0009284600000000, -0.0013562900000000, -0.0017646300000000 ] - [ 0.0010344300000000, 0.0000843800000000, 0.0014937100000000 ] - [ -0.0007749000000000, 0.0017711000000000, 0.0012882800000000 ] - [ -0.0023415800000000, 0.0058402000000000, 0.0018253200000000 ] - [ -0.0006823500000000, 0.0026713000000000, 0.0009989600000000 ] - [ 0.0008164500000000, -0.0031394400000000, -0.0062889400000000 ] - [ 0.0001435500000000, -0.0000054800000000, -0.0006865000000000 ] - [ -0.0008587400000000, -0.0031302500000000, 0.0058867600000000 ] - [ -0.0001787100000000, -0.0000035400000000, 0.0002872300000000 ] - [ -0.0001798100000000, 0.0101853900000000, 0.0022234900000000 ] - [ -0.0001856100000000, 0.0004740100000000, 0.0021515800000000 ] - [ -0.0001891900000000, -0.0022993400000000, 0.0021508700000000 ] - [ -0.0001881200000000, -0.0004856000000000, 0.0021503700000000 ] - [ 0.0407547300000000, 0.1814302200000000, 0.0702008100000000 ] - [ 0.0008918100000000, 0.0032370100000000, 0.0013284600000000 ] - [ -0.0013027900000000, -0.0043494900000000, 0.0021191500000000 ] - [ 0.0006038900000000, 0.0012445700000000, 0.0009689000000000 ] - [ -0.0004393600000000, 0.0625241600000000, -0.0008431300000000 ] - [ 0.0000192500000000, 0.0007562600000000, -0.0002013800000000 ] - [ 0.0000170200000000, -0.0034121100000000, -0.0002028500000000 ] - [ 0.0000197200000000, -0.0007131700000000, -0.0001990700000000 ] - [ -0.0073003700000000, -0.0067405500000000, -0.0048606800000000 ] - [ 0.0028159200000000, 0.0002136700000000, -0.0019724400000000 ] - [ 0.0076307000000000, -0.0067227500000000, 0.0005578700000000 ] - [ -0.0024443800000000, 0.0002184700000000, -0.0023295400000000 ] - [ 0.0008422500000000, 0.0013393700000000, 0.0004746200000000 ] - [ -0.0008047000000000, -0.0017961300000000, 0.0012768600000000 ] - [ -0.0025217700000000, -0.0043695600000000, 0.0007734100000000 ] - [ -0.0007117800000000, -0.0026907000000000, 0.0009854500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009300500000000, 0.0006452400000000, 0.0012744200000000 ] - [ 0.0005929900000000, -0.0002100100000000, 0.0000331800000000 ] - [ 0.0061038100000000, -0.0078361000000000, 0.0126428900000000 ] - [ 0.0013262400000000, 0.0009545800000000, -0.0002497200000000 ] - [ 0.0010970100000000, -0.0000856100000000, -0.0001920500000000 ] - [ -0.0005126600000000, -0.0016796000000000, 0.0003820500000000 ] - [ 0.0009805700000000, 0.0009941100000000, -0.0009515800000000 ] - [ 0.0188083800000000, 0.0228630000000000, 0.0154251400000000 ] - [ 0.0009805700000000, -0.0009941100000000, -0.0009515800000000 ] - [ 0.0188083800000000, -0.0228630000000000, 0.0154251400000000 ] - [ 0.0010970100000000, 0.0000856100000000, -0.0001920500000000 ] - [ -0.0005126600000000, 0.0016796000000000, 0.0003820500000000 ] - [ 0.0061038100000000, 0.0078361000000000, 0.0126428900000000 ] - [ 0.0013262400000000, -0.0009545800000000, -0.0002497200000000 ] - [ -0.0009300500000000, -0.0006452400000000, 0.0012744200000000 ] - [ 0.0005929900000000, 0.0002100100000000, 0.0000331800000000 ] - [ -0.1577856000000000, 0.0000000000000000, -0.3960508200000000 ] - [ 0.0001481800000000, 0.0000000000000000, -0.0007013600000000 ] - [ -0.0018015900000000, 0.0000000000000000, -0.0021750900000000 ] - [ -0.0000013100000000, 0.0000000000000000, -0.0004692700000000 ] - [ 0.0024219600000000, 0.0000000000000000, -0.0033221300000000 ] - [ 0.0028766600000000, 0.0000000000000000, -0.0033259900000000 ] - [ -0.0002228400000000, 0.0000000000000000, 0.0008820100000000 ] - [ -0.0004900300000000, 0.0000000000000000, 0.0008827500000000 ] - [ -0.0019299200000000, -0.0036352300000000, 0.0007818700000000 ] - [ 0.0008262400000000, -0.0003712000000000, -0.0012304800000000 ] - [ -0.0019299200000000, 0.0036352300000000, 0.0007818700000000 ] - [ 0.0008262400000000, 0.0003712000000000, -0.0012304800000000 ] - [ 0.0004644800000000, -0.0013680100000000, 0.0003448000000000 ] - [ 0.0010379600000000, -0.0007022500000000, 0.0017713900000000 ] - [ 0.0004644800000000, 0.0013680100000000, 0.0003448000000000 ] - [ 0.0010379600000000, 0.0007022500000000, 0.0017713900000000 ] - [ 0.0020211300000000, 0.0001285600000000, 0.0012246200000000 ] - [ -0.0038831300000000, -0.0011135900000000, -0.0013556200000000 ] - [ 0.0020211300000000, -0.0001285600000000, 0.0012246200000000 ] - [ -0.0038831300000000, 0.0011135900000000, -0.0013556200000000 ] - [ -0.0028352700000000, 0.0020177500000000, -0.0106605600000000 ] - [ 0.0015273000000000, -0.0006406900000000, -0.0015794600000000 ] - [ -0.0028352700000000, -0.0020177500000000, -0.0106605600000000 ] - [ 0.0015273000000000, 0.0006406900000000, -0.0015794600000000 ] - [ -0.0049868100000000, 0.0000000000000000, 0.0108088800000000 ] - [ 0.0013991300000000, 0.0000000000000000, -0.0005402800000000 ] - [ -0.0009253600000000, 0.0000000000000000, -0.0009928500000000 ] - [ 0.0014003500000000, 0.0000000000000000, -0.0015051300000000 ] - [ -0.0062550600000000, 0.0000000000000000, 0.0089778300000000 ] - [ 0.0035217800000000, 0.0000000000000000, 0.0027213000000000 ] - [ 0.0006124400000000, 0.0000000000000000, -0.0002169900000000 ] - [ 0.0007528400000000, 0.0000000000000000, 0.0015000200000000 ] - [ -0.0004461300000000, -0.0013671100000000, 0.0003472300000000 ] - [ -0.0064598800000000, -0.0056545900000000, 0.0024025000000000 ] - [ -0.0001251100000000, -0.0021794400000000, -0.0011515200000000 ] - [ 0.0006021900000000, -0.0019775100000000, -0.0006757000000000 ] - [ 0.0268593000000000, -0.0684138900000000, 0.0937979400000000 ] - [ 0.0000652000000000, -0.0023664900000000, 0.0010749500000000 ] - [ 0.0018640400000000, -0.0028008500000000, 0.0012843100000000 ] - [ 0.0001705400000000, -0.0019461300000000, 0.0012290900000000 ] - [ -0.0002719800000000, -0.0006459500000000, -0.0029638000000000 ] - [ -0.0011065600000000, -0.0016957400000000, -0.0016594600000000 ] - [ -0.0010734100000000, -0.0029718500000000, -0.0011118800000000 ] - [ -0.0011050300000000, -0.0029241100000000, -0.0014897100000000 ] - [ 0.0021781700000000, 0.0000000000000000, -0.0017289200000000 ] - [ -0.0079312800000000, 0.0000000000000000, -0.0140475400000000 ] - [ -0.0010088000000000, 0.0000000000000000, -0.0019369300000000 ] - [ 0.0000953200000000, 0.0000000000000000, -0.0022581500000000 ] - [ -0.0010734100000000, 0.0029718500000000, -0.0011118800000000 ] - [ -0.0011050300000000, 0.0029241100000000, -0.0014897100000000 ] - [ -0.0002719800000000, 0.0006459500000000, -0.0029638000000000 ] - [ -0.0011065600000000, 0.0016957400000000, -0.0016594600000000 ] - [ 0.0028926800000000, 0.0065761500000000, 0.0046516400000000 ] - [ -0.0010251700000000, 0.0000463600000000, 0.0025349400000000 ] - [ 0.0028926800000000, -0.0065761500000000, 0.0046516400000000 ] - [ -0.0010251700000000, -0.0000463600000000, 0.0025349400000000 ] - [ -0.0057777200000000, 0.0000000000000000, -0.0003020900000000 ] - [ -0.0014939300000000, 0.0000000000000000, 0.0030209400000000 ] - [ -0.0000526500000000, 0.0000000000000000, 0.0000851200000000 ] - [ -0.0001558100000000, 0.0000000000000000, 0.0003672400000000 ] - [ -0.0008196800000000, 0.0004099700000000, 0.0005086500000000 ] - [ -0.0004386600000000, 0.0012749900000000, -0.0003302100000000 ] - [ -0.0008196800000000, -0.0004099700000000, 0.0005086500000000 ] - [ -0.0004386600000000, -0.0012749900000000, -0.0003302100000000 ] - [ -0.0004461300000000, 0.0013671100000000, 0.0003472300000000 ] - [ -0.0064598800000000, 0.0056545900000000, 0.0024025000000000 ] - [ -0.0001251100000000, 0.0021794400000000, -0.0011515200000000 ] - [ 0.0006021900000000, 0.0019775100000000, -0.0006757000000000 ] - [ 0.0002782500000000, 0.0034219100000000, 0.0012217000000000 ] - [ -0.0012861900000000, 0.0025871600000000, 0.0012462000000000 ] - [ -0.0000553000000000, -0.0022023700000000, -0.0057423700000000 ] - [ -0.0012097200000000, 0.0019253400000000, 0.0009966200000000 ] - [ 0.0017731200000000, 0.0004625300000000, -0.0026204000000000 ] - [ -0.0006305000000000, 0.0001989600000000, -0.0000806900000000 ] - [ 0.0017731200000000, -0.0004625300000000, -0.0026204000000000 ] - [ -0.0006305000000000, -0.0001989600000000, -0.0000806900000000 ] - [ -0.0001193900000000, 0.0000000000000000, -0.0054899400000000 ] - [ -0.0014725700000000, 0.0000000000000000, 0.0018179000000000 ] - [ 0.0008213300000000, 0.0000000000000000, 0.0023236200000000 ] - [ -0.0008881300000000, 0.0000000000000000, 0.0020769600000000 ] - [ 0.0268593000000000, 0.0684138900000000, 0.0937979400000000 ] - [ 0.0000652000000000, 0.0023664900000000, 0.0010749500000000 ] - [ 0.0018640400000000, 0.0028008500000000, 0.0012843100000000 ] - [ 0.0001705400000000, 0.0019461300000000, 0.0012290900000000 ] - [ 0.0944105900000000, 0.0000000000000000, 0.1884071100000000 ] - [ -0.0006635000000000, 0.0000000000000000, 0.0000176200000000 ] - [ 0.0012897900000000, 0.0000000000000000, 0.0005920800000000 ] - [ -0.0006899600000000, 0.0000000000000000, -0.0004771300000000 ] - [ -0.0029881900000000, -0.0031851300000000, -0.0036569400000000 ] - [ 0.0002380200000000, 0.0008247400000000, -0.0019443700000000 ] - [ -0.0029881900000000, 0.0031851300000000, -0.0036569400000000 ] - [ 0.0002380200000000, -0.0008247400000000, -0.0019443700000000 ] - [ -0.0000553000000000, 0.0022023700000000, -0.0057423700000000 ] - [ -0.0012097200000000, -0.0019253400000000, 0.0009966200000000 ] - [ 0.0002782500000000, -0.0034219100000000, 0.0012217000000000 ] - [ -0.0012861900000000, -0.0025871600000000, 0.0012462000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0009162000000000, -0.0006377800000000, -0.0012528800000000 ] - [ -0.0005896600000000, 0.0002096000000000, -0.0000314100000000 ] - [ -0.0062335700000000, 0.0079647300000000, -0.0125996000000000 ] - [ -0.0013183900000000, -0.0009486900000000, 0.0002513000000000 ] - [ -0.0010940100000000, 0.0000841400000000, 0.0001881200000000 ] - [ 0.0005129700000000, 0.0016673800000000, -0.0003824800000000 ] - [ -0.0009807400000000, -0.0009850600000000, 0.0009389100000000 ] - [ -0.0186085500000000, -0.0227667500000000, -0.0153277000000000 ] - [ -0.0009807400000000, 0.0009850600000000, 0.0009389100000000 ] - [ -0.0186085500000000, 0.0227667500000000, -0.0153277000000000 ] - [ -0.0010940100000000, -0.0000841400000000, 0.0001881200000000 ] - [ 0.0005129700000000, -0.0016673800000000, -0.0003824800000000 ] - [ -0.0062335700000000, -0.0079647300000000, -0.0125996000000000 ] - [ -0.0013183900000000, 0.0009486900000000, 0.0002513000000000 ] - [ 0.0009162000000000, 0.0006377800000000, -0.0012528800000000 ] - [ -0.0005896600000000, -0.0002096000000000, -0.0000314100000000 ] - [ 0.1500693900000000, 0.0000000000000000, 0.3834772300000000 ] - [ -0.0010562600000000, 0.0000000000000000, -0.0012449700000000 ] - [ 0.0008824500000000, 0.0000000000000000, 0.0002168000000000 ] - [ -0.0009072100000000, 0.0000000000000000, -0.0014771700000000 ] - [ -0.0033055000000000, 0.0000000000000000, 0.0052646300000000 ] - [ -0.0037957000000000, 0.0000000000000000, 0.0052614600000000 ] - [ -0.0006842200000000, 0.0000000000000000, 0.0010629400000000 ] - [ -0.0004200900000000, 0.0000000000000000, 0.0010638600000000 ] - [ 0.0028216200000000, 0.0035889800000000, -0.0027168600000000 ] - [ 0.0000851600000000, 0.0003684800000000, -0.0007175500000000 ] - [ 0.0028216200000000, -0.0035889800000000, -0.0027168600000000 ] - [ 0.0000851600000000, -0.0003684800000000, -0.0007175500000000 ] - [ 0.0004439900000000, 0.0013480200000000, 0.0015950800000000 ] - [ -0.0001234400000000, 0.0006965600000000, 0.0001822000000000 ] - [ 0.0004439900000000, -0.0013480200000000, 0.0015950800000000 ] - [ -0.0001234400000000, -0.0006965600000000, 0.0001822000000000 ] - [ -0.0025033900000000, -0.0001286600000000, 0.0017060200000000 ] - [ 0.0033512300000000, 0.0011234200000000, 0.0042857900000000 ] - [ -0.0025033900000000, 0.0001286600000000, 0.0017060200000000 ] - [ 0.0033512300000000, -0.0011234200000000, 0.0042857900000000 ] - [ 0.0023165400000000, -0.0019775200000000, 0.0076478700000000 ] - [ -0.0020220900000000, 0.0006392900000000, -0.0013579600000000 ] - [ 0.0023165400000000, 0.0019775200000000, 0.0076478700000000 ] - [ -0.0020220900000000, -0.0006392900000000, -0.0013579600000000 ] - [ 0.0055499400000000, 0.0000000000000000, -0.0137774100000000 ] - [ -0.0008988900000000, 0.0000000000000000, -0.0023849300000000 ] - [ 0.0014258800000000, 0.0000000000000000, -0.0019349000000000 ] - [ -0.0008937100000000, 0.0000000000000000, -0.0014288300000000 ] - [ 0.0066945200000000, 0.0000000000000000, -0.0060444100000000 ] - [ -0.0030106600000000, 0.0000000000000000, 0.0002179700000000 ] - [ -0.0001096100000000, 0.0000000000000000, 0.0031403300000000 ] - [ -0.0002464600000000, 0.0000000000000000, 0.0014364200000000 ] - [ 0.0019280700000000, -0.0030946300000000, -0.0026138100000000 ] - [ 0.0079193700000000, 0.0011784900000000, -0.0046551800000000 ] - [ 0.0016097100000000, -0.0022829600000000, -0.0011198500000000 ] - [ 0.0008849500000000, -0.0024829000000000, -0.0015936900000000 ] - [ -0.0261633900000000, 0.0663539700000000, -0.0917195800000000 ] - [ 0.0014211800000000, -0.0020977200000000, 0.0011993700000000 ] - [ -0.0003677400000000, -0.0016717500000000, 0.0009923200000000 ] - [ 0.0013157400000000, -0.0025157800000000, 0.0010453300000000 ] - [ -0.0012019800000000, -0.0037950900000000, 0.0006817200000000 ] - [ -0.0003880900000000, -0.0027674300000000, -0.0006139100000000 ] - [ -0.0004170700000000, -0.0014996900000000, -0.0011653800000000 ] - [ -0.0003867500000000, -0.0015431100000000, -0.0007883200000000 ] - [ -0.0025287100000000, 0.0000000000000000, -0.0025723000000000 ] - [ 0.0076174600000000, 0.0000000000000000, 0.0098488400000000 ] - [ 0.0006293100000000, 0.0000000000000000, -0.0023624700000000 ] - [ -0.0004740700000000, 0.0000000000000000, -0.0020419100000000 ] - [ -0.0004170700000000, 0.0014996900000000, -0.0011653800000000 ] - [ -0.0003867500000000, 0.0015431100000000, -0.0007883200000000 ] - [ -0.0012019800000000, 0.0037950900000000, 0.0006817200000000 ] - [ -0.0003880900000000, 0.0027674300000000, -0.0006139100000000 ] - [ -0.0025113400000000, -0.0065324000000000, -0.0003381300000000 ] - [ 0.0013975800000000, -0.0000462900000000, 0.0017708800000000 ] - [ -0.0025113400000000, 0.0065324000000000, -0.0003381300000000 ] - [ 0.0013975800000000, 0.0000462900000000, 0.0017708800000000 ] - [ 0.0058036100000000, 0.0000000000000000, 0.0006697700000000 ] - [ 0.0015197000000000, 0.0000000000000000, -0.0026182500000000 ] - [ 0.0000882400000000, 0.0000000000000000, 0.0003116500000000 ] - [ 0.0001902500000000, 0.0000000000000000, 0.0000314500000000 ] - [ 0.0007836200000000, -0.0004045500000000, -0.0001043900000000 ] - [ 0.0003965500000000, -0.0012686200000000, 0.0007267500000000 ] - [ 0.0007836200000000, 0.0004045500000000, -0.0001043900000000 ] - [ 0.0003965500000000, 0.0012686200000000, 0.0007267500000000 ] - [ 0.0019280700000000, 0.0030946300000000, -0.0026138100000000 ] - [ 0.0079193700000000, -0.0011784900000000, -0.0046551800000000 ] - [ 0.0016097100000000, 0.0022829600000000, -0.0011198500000000 ] - [ 0.0008849500000000, 0.0024829000000000, -0.0015936900000000 ] - [ -0.0017644100000000, 0.0010569600000000, 0.0010550100000000 ] - [ -0.0002046200000000, 0.0018774000000000, 0.0010283900000000 ] - [ -0.0014320400000000, 0.0066132900000000, 0.0079868300000000 ] - [ -0.0002783100000000, 0.0025336600000000, 0.0012766200000000 ] - [ -0.0017928000000000, -0.0004472500000000, 0.0021949900000000 ] - [ 0.0005912100000000, -0.0001978100000000, -0.0003184400000000 ] - [ -0.0017928000000000, 0.0004472500000000, 0.0021949900000000 ] - [ 0.0005912100000000, 0.0001978100000000, -0.0003184400000000 ] - [ -0.0002386400000000, 0.0000000000000000, 0.0098027300000000 ] - [ 0.0010901300000000, 0.0000000000000000, 0.0024812900000000 ] - [ -0.0011926800000000, 0.0000000000000000, 0.0019737800000000 ] - [ 0.0005067600000000, 0.0000000000000000, 0.0022225600000000 ] - [ -0.0261633900000000, -0.0663539700000000, -0.0917195800000000 ] - [ 0.0014211800000000, 0.0020977200000000, 0.0011993700000000 ] - [ -0.0003677400000000, 0.0016717500000000, 0.0009923200000000 ] - [ 0.0013157400000000, 0.0025157800000000, 0.0010453300000000 ] - [ -0.0859784300000000, 0.0000000000000000, -0.1779065400000000 ] - [ 0.0006975800000000, 0.0000000000000000, -0.0004123100000000 ] - [ -0.0012466200000000, 0.0000000000000000, -0.0009834600000000 ] - [ 0.0007225500000000, 0.0000000000000000, 0.0000785300000000 ] - [ 0.0032941100000000, 0.0031277200000000, -0.0006668400000000 ] - [ 0.0001424200000000, -0.0008211800000000, -0.0023557400000000 ] - [ 0.0032941100000000, -0.0031277200000000, -0.0006668400000000 ] - [ 0.0001424200000000, 0.0008211800000000, -0.0023557400000000 ] - [ -0.0014320400000000, -0.0066132900000000, 0.0079868300000000 ] - [ -0.0002783100000000, -0.0025336600000000, 0.0012766200000000 ] - [ -0.0017644100000000, -0.0010569600000000, 0.0010550100000000 ] - [ -0.0002046200000000, -0.0018774000000000, 0.0010283900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0120815300000000, -0.0142775700000000, -0.0109259200000000 ] - [ 0.0070456000000000, 0.0032181100000000, 0.0032552600000000 ] - [ 0.0011715700000000, 0.0026077000000000, -0.0015877300000000 ] - [ 0.0015271700000000, -0.0012312800000000, 0.0006253900000000 ] - [ -0.0160182400000000, 0.0092185100000000, -0.0033231500000000 ] - [ 0.0042874100000000, -0.0003704400000000, 0.0003791700000000 ] - [ -0.0048100900000000, -0.0011040100000000, 0.0006328000000000 ] - [ 0.0026911300000000, 0.0005846400000000, 0.0003014600000000 ] - [ -0.0160182400000000, -0.0092185100000000, -0.0033231500000000 ] - [ 0.0042874100000000, 0.0003704400000000, 0.0003791700000000 ] - [ -0.0048100900000000, 0.0011040100000000, 0.0006328000000000 ] - [ 0.0026911300000000, -0.0005846400000000, 0.0003014600000000 ] - [ 0.0120815300000000, 0.0142775700000000, -0.0109259200000000 ] - [ 0.0070456000000000, -0.0032181100000000, 0.0032552600000000 ] - [ 0.0011715700000000, -0.0026077000000000, -0.0015877300000000 ] - [ 0.0015271700000000, 0.0012312800000000, 0.0006253900000000 ] - [ 0.0011177500000000, 0.0035225000000000, 0.0012909400000000 ] - [ -0.0026336400000000, -0.0100702700000000, -0.0045635600000000 ] - [ 0.0011177500000000, -0.0035225000000000, 0.0012909400000000 ] - [ -0.0026336400000000, 0.0100702700000000, -0.0045635600000000 ] - [ -0.0011422300000000, 0.0096703800000000, 0.0035967800000000 ] - [ 0.0013348100000000, -0.0005398400000000, -0.0007993200000000 ] - [ -0.0011422300000000, -0.0096703800000000, 0.0035967800000000 ] - [ 0.0013348100000000, 0.0005398400000000, -0.0007993200000000 ] - [ 0.0032538900000000, 0.0000000000000000, -0.0042470200000000 ] - [ -0.0016280000000000, 0.0000000000000000, 0.0054626400000000 ] - [ 0.0009943600000000, 0.0000000000000000, -0.0014706700000000 ] - [ 0.0003731900000000, 0.0000000000000000, -0.0013414200000000 ] - [ -0.0032501300000000, 0.0000000000000000, -0.0043053100000000 ] - [ 0.0022494300000000, 0.0000000000000000, 0.0021228100000000 ] - [ -0.0006941600000000, 0.0000000000000000, -0.0002053300000000 ] - [ 0.0014465300000000, 0.0000000000000000, 0.0021200500000000 ] - [ -0.0835301200000000, 0.0000000000000000, -0.0062038700000000 ] - [ 0.0067626200000000, 0.0000000000000000, 0.0003484000000000 ] - [ -0.0052932800000000, 0.0000000000000000, 0.0006106200000000 ] - [ 0.0029236100000000, 0.0000000000000000, 0.0012011200000000 ] - [ 0.0164323100000000, 0.0000000000000000, 0.0115271300000000 ] - [ 0.0163454900000000, 0.0000000000000000, -0.0062455500000000 ] - [ 0.0004876400000000, 0.0000000000000000, -0.0009575300000000 ] - [ 0.0005035600000000, 0.0000000000000000, -0.0022223600000000 ] - [ 0.0040338400000000, 0.0007899700000000, -0.0019793200000000 ] - [ -0.0047766700000000, -0.0030412300000000, 0.0011278600000000 ] - [ 0.0040338400000000, -0.0007899700000000, -0.0019793200000000 ] - [ -0.0047766700000000, 0.0030412300000000, 0.0011278600000000 ] - [ -0.0014830400000000, 0.0021789800000000, 0.0013364700000000 ] - [ 0.0033675100000000, -0.0009350400000000, 0.0014465800000000 ] - [ -0.0014830400000000, -0.0021789800000000, 0.0013364700000000 ] - [ 0.0033675100000000, 0.0009350400000000, 0.0014465800000000 ] - [ 0.0035408200000000, -0.0072877200000000, -0.0026920100000000 ] - [ -0.0008188100000000, -0.0014618300000000, -0.0005801100000000 ] - [ 0.0148572200000000, -0.0091093500000000, 0.0038685900000000 ] - [ -0.0019397700000000, -0.0017749800000000, -0.0008506200000000 ] - [ 0.0000260400000000, -0.0040771400000000, 0.0009877900000000 ] - [ 0.0004747200000000, 0.0020738100000000, 0.0004789900000000 ] - [ -0.0045320100000000, 0.0029665600000000, -0.0005726700000000 ] - [ -0.0040042800000000, -0.0085004000000000, 0.0033724900000000 ] - [ 0.0010203200000000, -0.0035828100000000, 0.0039630700000000 ] - [ -0.0028130900000000, -0.0020682200000000, -0.0019452300000000 ] - [ 0.0006933700000000, -0.0013644800000000, -0.0009146600000000 ] - [ -0.0020463100000000, -0.0029200700000000, -0.0011397700000000 ] - [ 0.0043444900000000, -0.0004107200000000, -0.0045784000000000 ] - [ -0.0030046800000000, -0.0001053500000000, -0.0017610300000000 ] - [ 0.0043444900000000, 0.0004107200000000, -0.0045784000000000 ] - [ -0.0030046800000000, 0.0001053500000000, -0.0017610300000000 ] - [ 0.0010203200000000, 0.0035828100000000, 0.0039630700000000 ] - [ -0.0028130900000000, 0.0020682200000000, -0.0019452300000000 ] - [ 0.0006933700000000, 0.0013644800000000, -0.0009146600000000 ] - [ -0.0020463100000000, 0.0029200700000000, -0.0011397700000000 ] - [ -0.0054478400000000, 0.0000000000000000, 0.0031832200000000 ] - [ 0.0115205800000000, 0.0000000000000000, -0.0008359100000000 ] - [ -0.0016007500000000, 0.0000000000000000, 0.0023798500000000 ] - [ 0.0026598000000000, 0.0000000000000000, 0.0015747300000000 ] - [ -0.0000271400000000, -0.0060755400000000, 0.0007019400000000 ] - [ -0.0026641400000000, 0.0010305700000000, 0.0007772500000000 ] - [ -0.0000271400000000, 0.0060755400000000, 0.0007019400000000 ] - [ -0.0026641400000000, -0.0010305700000000, 0.0007772500000000 ] - [ 0.0083151700000000, 0.0000000000000000, 0.0038575000000000 ] - [ -0.0031444100000000, 0.0000000000000000, -0.0007578300000000 ] - [ 0.0019023100000000, 0.0000000000000000, 0.0007637700000000 ] - [ -0.0015480900000000, 0.0000000000000000, -0.0005634000000000 ] - [ 0.0148572200000000, 0.0091093500000000, 0.0038685900000000 ] - [ -0.0019397700000000, 0.0017749800000000, -0.0008506200000000 ] - [ 0.0035408200000000, 0.0072877200000000, -0.0026920100000000 ] - [ -0.0008188100000000, 0.0014618300000000, -0.0005801100000000 ] - [ -0.0032636800000000, 0.0039314600000000, 0.0018872800000000 ] - [ 0.0016071500000000, -0.0014554700000000, 0.0025027100000000 ] - [ -0.0017882900000000, 0.0023191200000000, 0.0012741400000000 ] - [ -0.0001372200000000, 0.0027340600000000, 0.0004825000000000 ] - [ -0.0067717000000000, 0.0000000000000000, 0.0061753100000000 ] - [ -0.0017827300000000, 0.0000000000000000, -0.0040531300000000 ] - [ -0.0005026500000000, 0.0000000000000000, 0.0002423500000000 ] - [ -0.0000501400000000, 0.0000000000000000, -0.0002138800000000 ] - [ -0.0022133200000000, -0.0014982100000000, 0.0033571500000000 ] - [ -0.0003995600000000, 0.0015911500000000, 0.0009932500000000 ] - [ -0.0022133200000000, 0.0014982100000000, 0.0033571500000000 ] - [ -0.0003995600000000, -0.0015911500000000, 0.0009932500000000 ] - [ -0.0045320100000000, -0.0029665600000000, -0.0005726700000000 ] - [ -0.0040042800000000, 0.0085004000000000, 0.0033724900000000 ] - [ 0.0000260400000000, 0.0040771400000000, 0.0009877900000000 ] - [ 0.0004747200000000, -0.0020738100000000, 0.0004789900000000 ] - [ -0.0022757900000000, -0.0010211300000000, -0.0020397900000000 ] - [ 0.0039416300000000, 0.0034018400000000, 0.0024240000000000 ] - [ -0.0022757900000000, 0.0010211300000000, -0.0020397900000000 ] - [ 0.0039416300000000, -0.0034018400000000, 0.0024240000000000 ] - [ 0.0323457400000000, 0.0000000000000000, -0.0019033300000000 ] - [ -0.0057146300000000, 0.0000000000000000, -0.0034203400000000 ] - [ 0.0014197900000000, 0.0000000000000000, -0.0019542600000000 ] - [ -0.0017214800000000, 0.0000000000000000, -0.0022895700000000 ] - [ -0.0032636800000000, -0.0039314600000000, 0.0018872800000000 ] - [ 0.0016071500000000, 0.0014554700000000, 0.0025027100000000 ] - [ -0.0017882900000000, -0.0023191200000000, 0.0012741400000000 ] - [ -0.0001372200000000, -0.0027340600000000, 0.0004825000000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0119552500000000, 0.0141291700000000, 0.0108239000000000 ] - [ -0.0070892300000000, -0.0032437300000000, -0.0032957300000000 ] - [ -0.0011834500000000, -0.0026057700000000, 0.0015876000000000 ] - [ -0.0015190000000000, 0.0012407500000000, -0.0006354000000000 ] - [ 0.0160607800000000, -0.0091503500000000, 0.0032132700000000 ] - [ -0.0042824400000000, 0.0003610700000000, -0.0003738000000000 ] - [ 0.0048248300000000, 0.0011004600000000, -0.0006365300000000 ] - [ -0.0026921300000000, -0.0005791900000000, -0.0002994900000000 ] - [ 0.0160607800000000, 0.0091503500000000, 0.0032132700000000 ] - [ -0.0042824400000000, -0.0003610700000000, -0.0003738000000000 ] - [ 0.0048248300000000, -0.0011004600000000, -0.0006365300000000 ] - [ -0.0026921300000000, 0.0005791900000000, -0.0002994900000000 ] - [ -0.0119552500000000, -0.0141291700000000, 0.0108239000000000 ] - [ -0.0070892300000000, 0.0032437300000000, -0.0032957300000000 ] - [ -0.0011834500000000, 0.0026057700000000, 0.0015876000000000 ] - [ -0.0015190000000000, -0.0012407500000000, -0.0006354000000000 ] - [ -0.0020270600000000, -0.0034952100000000, -0.0032332200000000 ] - [ 0.0017748800000000, 0.0101500400000000, 0.0026720400000000 ] - [ -0.0020270600000000, 0.0034952100000000, -0.0032332200000000 ] - [ 0.0017748800000000, -0.0101500400000000, 0.0026720400000000 ] - [ 0.0001610700000000, -0.0097640200000000, -0.0015547900000000 ] - [ -0.0022469200000000, 0.0005467100000000, 0.0027497000000000 ] - [ 0.0001610700000000, 0.0097640200000000, -0.0015547900000000 ] - [ -0.0022469200000000, -0.0005467100000000, 0.0027497000000000 ] - [ -0.0023378200000000, 0.0000000000000000, 0.0022843900000000 ] - [ 0.0025899600000000, 0.0000000000000000, -0.0074865900000000 ] - [ -0.0000890000000000, 0.0000000000000000, -0.0004716400000000 ] - [ 0.0005459800000000, 0.0000000000000000, -0.0006190100000000 ] - [ 0.0041167100000000, 0.0000000000000000, 0.0062300800000000 ] - [ -0.0013395000000000, 0.0000000000000000, -0.0001759800000000 ] - [ 0.0015972200000000, 0.0000000000000000, 0.0021455000000000 ] - [ -0.0005368700000000, 0.0000000000000000, -0.0001744100000000 ] - [ 0.0805538600000000, 0.0000000000000000, 0.0085238300000000 ] - [ -0.0072639600000000, 0.0000000000000000, 0.0025844600000000 ] - [ 0.0047980900000000, 0.0000000000000000, 0.0023306000000000 ] - [ -0.0034278800000000, 0.0000000000000000, 0.0017338800000000 ] - [ -0.0168093600000000, 0.0000000000000000, -0.0143450100000000 ] - [ -0.0168962200000000, 0.0000000000000000, 0.0034529400000000 ] - [ -0.0010095100000000, 0.0000000000000000, -0.0019773100000000 ] - [ -0.0009936800000000, 0.0000000000000000, -0.0007043000000000 ] - [ -0.0035342800000000, -0.0007832300000000, -0.0009562300000000 ] - [ 0.0053246400000000, 0.0030240600000000, -0.0040420600000000 ] - [ -0.0035342800000000, 0.0007832300000000, -0.0009562300000000 ] - [ 0.0053246400000000, -0.0030240600000000, -0.0040420600000000 ] - [ 0.0019609900000000, -0.0021761500000000, 0.0015854400000000 ] - [ -0.0028551200000000, 0.0009376600000000, 0.0014912000000000 ] - [ 0.0019609900000000, 0.0021761500000000, 0.0015854400000000 ] - [ -0.0028551200000000, -0.0009376600000000, 0.0014912000000000 ] - [ -0.0020626100000000, 0.0028760000000000, 0.0004080500000000 ] - [ 0.0023090800000000, -0.0030057000000000, -0.0016954700000000 ] - [ -0.0132789100000000, 0.0044441800000000, -0.0060208000000000 ] - [ 0.0034264200000000, -0.0026816800000000, -0.0014237800000000 ] - [ 0.0014716300000000, -0.0003970400000000, 0.0012873700000000 ] - [ 0.0010051300000000, -0.0065655500000000, 0.0017940400000000 ] - [ 0.0060030900000000, -0.0074026300000000, 0.0028350700000000 ] - [ 0.0054961200000000, 0.0040883900000000, -0.0011343300000000 ] - [ -0.0024670000000000, -0.0008814700000000, -0.0062050100000000 ] - [ 0.0013247600000000, -0.0023988400000000, -0.0003255000000000 ] - [ -0.0021731000000000, -0.0030944400000000, -0.0013573000000000 ] - [ 0.0005554900000000, -0.0015412000000000, -0.0011336000000000 ] - [ -0.0047210400000000, 0.0004199300000000, 0.0002947500000000 ] - [ 0.0026240400000000, 0.0001020500000000, -0.0025417200000000 ] - [ -0.0047210400000000, -0.0004199300000000, 0.0002947500000000 ] - [ 0.0026240400000000, -0.0001020500000000, -0.0025417200000000 ] - [ -0.0024670000000000, 0.0008814700000000, -0.0062050100000000 ] - [ 0.0013247600000000, 0.0023988400000000, -0.0003255000000000 ] - [ -0.0021731000000000, 0.0030944400000000, -0.0013573000000000 ] - [ 0.0005554900000000, 0.0015412000000000, -0.0011336000000000 ] - [ 0.0058045600000000, 0.0000000000000000, 0.0011205000000000 ] - [ -0.0114165800000000, 0.0000000000000000, 0.0056632900000000 ] - [ 0.0019860300000000, 0.0000000000000000, 0.0019207600000000 ] - [ -0.0022986500000000, 0.0000000000000000, 0.0027270800000000 ] - [ 0.0001136600000000, 0.0060499000000000, -0.0003432600000000 ] - [ 0.0027095400000000, -0.0010391200000000, -0.0003772000000000 ] - [ 0.0001136600000000, -0.0060499000000000, -0.0003432600000000 ] - [ 0.0027095400000000, 0.0010391200000000, -0.0003772000000000 ] - [ -0.0083297500000000, 0.0000000000000000, -0.0034322300000000 ] - [ 0.0031022200000000, 0.0000000000000000, 0.0011507000000000 ] - [ -0.0019359000000000, 0.0000000000000000, -0.0003614000000000 ] - [ 0.0015109400000000, 0.0000000000000000, 0.0009599100000000 ] - [ -0.0132789100000000, -0.0044441800000000, -0.0060208000000000 ] - [ 0.0034264200000000, 0.0026816800000000, -0.0014237800000000 ] - [ -0.0020626100000000, -0.0028760000000000, 0.0004080500000000 ] - [ 0.0023090800000000, 0.0030057000000000, -0.0016954700000000 ] - [ 0.0017729200000000, 0.0005384500000000, 0.0003872100000000 ] - [ -0.0031182300000000, 0.0059224500000000, -0.0001949800000000 ] - [ 0.0003044600000000, 0.0021398000000000, 0.0009989700000000 ] - [ -0.0013626000000000, 0.0017361000000000, 0.0017847600000000 ] - [ 0.0067065300000000, 0.0000000000000000, -0.0065414900000000 ] - [ 0.0016996900000000, 0.0000000000000000, 0.0036962700000000 ] - [ 0.0004716300000000, 0.0000000000000000, -0.0006421500000000 ] - [ 0.0000004400000000, 0.0000000000000000, -0.0001725900000000 ] - [ 0.0018453800000000, 0.0014893000000000, 0.0009521100000000 ] - [ 0.0000014000000000, -0.0016026500000000, 0.0033176600000000 ] - [ 0.0018453800000000, -0.0014893000000000, 0.0009521100000000 ] - [ 0.0000014000000000, 0.0016026500000000, 0.0033176600000000 ] - [ 0.0060030900000000, 0.0074026300000000, 0.0028350700000000 ] - [ 0.0054961200000000, -0.0040883900000000, -0.0011343300000000 ] - [ 0.0014716300000000, 0.0003970400000000, 0.0012873700000000 ] - [ 0.0010051300000000, 0.0065655500000000, 0.0017940400000000 ] - [ 0.0023142800000000, 0.0010123400000000, 0.0016389000000000 ] - [ -0.0039404500000000, -0.0034023100000000, -0.0028502700000000 ] - [ 0.0023142800000000, -0.0010123400000000, 0.0016389000000000 ] - [ -0.0039404500000000, 0.0034023100000000, -0.0028502700000000 ] - [ -0.0297320800000000, 0.0000000000000000, -0.0025522300000000 ] - [ 0.0061136000000000, 0.0000000000000000, -0.0008924000000000 ] - [ -0.0010299600000000, 0.0000000000000000, -0.0023471500000000 ] - [ 0.0020976300000000, 0.0000000000000000, -0.0020114400000000 ] - [ 0.0017729200000000, -0.0005384500000000, 0.0003872100000000 ] - [ -0.0031182300000000, -0.0059224500000000, -0.0001949800000000 ] - [ 0.0003044600000000, -0.0021398000000000, 0.0009989700000000 ] - [ -0.0013626000000000, -0.0017361000000000, 0.0017847600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0072068100000000, -0.0038276600000000, 0.0028172400000000 ] - [ 0.0019504500000000, -0.0015138200000000, 0.0016174700000000 ] - [ 0.0029570500000000, 0.0045656200000000, -0.0017107100000000 ] - [ -0.0006955900000000, 0.0013846400000000, -0.0003425100000000 ] - [ 0.0079698900000000, -0.0041499400000000, -0.0157082400000000 ] - [ -0.0001368500000000, -0.0005684200000000, -0.0000130500000000 ] - [ -0.0011690400000000, 0.0044952100000000, 0.0020935500000000 ] - [ 0.0001567900000000, 0.0005718300000000, -0.0000004700000000 ] - [ -0.0079927500000000, -0.0042097600000000, 0.0157728900000000 ] - [ 0.0001369300000000, -0.0005731000000000, 0.0000132900000000 ] - [ 0.0011631700000000, 0.0044862100000000, -0.0020735400000000 ] - [ -0.0001553800000000, 0.0005740900000000, 0.0000013900000000 ] - [ 0.0072210600000000, -0.0038979000000000, -0.0028259500000000 ] - [ -0.0019437800000000, -0.0015299900000000, -0.0016248500000000 ] - [ -0.0029330000000000, 0.0045447100000000, 0.0016902800000000 ] - [ 0.0006939300000000, 0.0013843600000000, 0.0003394800000000 ] - [ 0.0003819300000000, -0.0000865300000000, -0.0008442900000000 ] - [ -0.0036085400000000, 0.0042850000000000, -0.0020984400000000 ] - [ -0.0012886300000000, -0.0000753600000000, -0.0011010900000000 ] - [ 0.0026560000000000, 0.0042774500000000, 0.0001382000000000 ] - [ 0.0067322300000000, 0.0251035800000000, -0.0009502600000000 ] - [ -0.0009582500000000, 0.0000390200000000, 0.0016156200000000 ] - [ -0.0075523400000000, 0.0249266600000000, 0.0030441300000000 ] - [ 0.0000459800000000, 0.0000433300000000, 0.0003359400000000 ] - [ 0.0004532700000000, -0.0009766800000000, -0.0009719200000000 ] - [ 0.0004524600000000, -0.0025923300000000, -0.0009570700000000 ] - [ 0.0004571400000000, 0.0009788000000000, -0.0009766500000000 ] - [ 0.0004566000000000, 0.0029246100000000, -0.0009785300000000 ] - [ 0.0004572400000000, -0.0047967900000000, 0.0009839800000000 ] - [ 0.0004562900000000, -0.0008362800000000, 0.0009745400000000 ] - [ 0.0004554900000000, 0.0030309100000000, 0.0009763000000000 ] - [ 0.0004561200000000, 0.0008344800000000, 0.0009755000000000 ] - [ -0.0006608900000000, -0.0675884800000000, 0.0006915200000000 ] - [ -0.0002507200000000, -0.0005996500000000, 0.0014683400000000 ] - [ -0.0002566300000000, 0.0057984600000000, 0.0014627700000000 ] - [ -0.0002497500000000, 0.0006125400000000, 0.0014676500000000 ] - [ -0.0002708300000000, -0.0045919300000000, -0.0014798900000000 ] - [ -0.0002307200000000, -0.0045920200000000, -0.0014658500000000 ] - [ -0.0002471800000000, 0.0020449400000000, -0.0014639700000000 ] - [ -0.0002537900000000, 0.0020450800000000, -0.0014670800000000 ] - [ 0.0010393700000000, -0.0000121300000000, -0.0016920000000000 ] - [ -0.0027913700000000, 0.0022013200000000, -0.0047662700000000 ] - [ -0.0005336900000000, -0.0000083700000000, -0.0012440700000000 ] - [ 0.0032740700000000, 0.0021595900000000, 0.0017942900000000 ] - [ 0.0024299800000000, 0.0005651200000000, 0.0031129000000000 ] - [ -0.0006857400000000, -0.0000221900000000, 0.0012648000000000 ] - [ -0.0019255800000000, 0.0005766000000000, -0.0001798900000000 ] - [ 0.0011873500000000, -0.0000184400000000, 0.0016716000000000 ] - [ 0.0030157800000000, -0.0123626500000000, -0.0021036300000000 ] - [ 0.0008799400000000, -0.0026222100000000, -0.0012174800000000 ] - [ -0.0046452100000000, 0.0108293400000000, -0.0135545500000000 ] - [ 0.0005963200000000, -0.0018628200000000, -0.0010870800000000 ] - [ -0.0002775000000000, -0.0031083700000000, 0.0005031800000000 ] - [ 0.0016956800000000, -0.0046853400000000, 0.0019537300000000 ] - [ 0.0013445700000000, -0.0008476700000000, 0.0016982900000000 ] - [ -0.0024916700000000, -0.0013320700000000, 0.0013300000000000 ] - [ -0.0006899500000000, 0.0007674100000000, 0.0002660700000000 ] - [ -0.0004709300000000, -0.0014286900000000, -0.0010607600000000 ] - [ -0.0009939500000000, -0.0047901900000000, -0.0017373600000000 ] - [ -0.0010209700000000, -0.0030170300000000, -0.0012380900000000 ] - [ -0.0002426200000000, -0.0014043400000000, -0.0048673100000000 ] - [ -0.0000119400000000, -0.0000018200000000, -0.0020924600000000 ] - [ -0.0001387300000000, -0.0014055500000000, 0.0005576500000000 ] - [ -0.0003665200000000, -0.0000035300000000, -0.0022102800000000 ] - [ -0.0007930200000000, 0.0052175900000000, -0.0025588500000000 ] - [ -0.0010233700000000, 0.0030365300000000, -0.0012189000000000 ] - [ -0.0004982000000000, -0.0003219700000000, -0.0005332600000000 ] - [ -0.0004710700000000, 0.0014518800000000, -0.0010386000000000 ] - [ 0.0001917500000000, 0.0002669000000000, 0.0021503400000000 ] - [ 0.0002257000000000, 0.0106344200000000, 0.0020396600000000 ] - [ 0.0001874500000000, -0.0003986000000000, 0.0021513500000000 ] - [ 0.0001913600000000, -0.0028549000000000, 0.0021508900000000 ] - [ -0.0062743900000000, -0.0053528600000000, 0.0056984600000000 ] - [ 0.0009704700000000, -0.0002405000000000, -0.0000398800000000 ] - [ 0.0062643300000000, -0.0053232000000000, -0.0052748300000000 ] - [ -0.0009357800000000, -0.0002429300000000, 0.0004422900000000 ] - [ -0.0000135100000000, 0.0043097400000000, 0.0001993200000000 ] - [ -0.0000175500000000, 0.0003549500000000, 0.0002013400000000 ] - [ -0.0000150800000000, -0.0020910100000000, 0.0001995900000000 ] - [ -0.0000168700000000, -0.0003605000000000, 0.0002008900000000 ] - [ 0.0065949700000000, 0.0160659100000000, 0.0120244200000000 ] - [ 0.0008940300000000, 0.0026089400000000, -0.0011910300000000 ] - [ -0.0015270200000000, -0.0078847200000000, -0.0002010300000000 ] - [ 0.0006111500000000, 0.0018431600000000, -0.0010595500000000 ] - [ -0.0006336400000000, 0.0029301600000000, 0.0011689700000000 ] - [ -0.0017255100000000, 0.0046557400000000, 0.0008249400000000 ] - [ -0.0008874300000000, 0.0015014500000000, 0.0010613900000000 ] - [ 0.0001663300000000, -0.0003305600000000, 0.0009855800000000 ] - [ -0.0000076500000000, 0.0008409400000000, -0.0002088900000000 ] - [ -0.0000200100000000, 0.0014036500000000, -0.0002061500000000 ] - [ -0.0000185300000000, -0.0008415900000000, -0.0001992600000000 ] - [ -0.0000172000000000, -0.0010684200000000, -0.0001986400000000 ] - [ -0.0022194900000000, 0.0000220100000000, 0.0026241400000000 ] - [ 0.0013473400000000, -0.0001901100000000, 0.0028258900000000 ] - [ 0.0018313600000000, 0.0000160900000000, 0.0016886000000000 ] - [ -0.0017227200000000, -0.0001911500000000, 0.0014791500000000 ] - [ 0.0001498400000000, 0.0036365200000000, 0.0005803600000000 ] - [ 0.0039652500000000, 0.0031734000000000, 0.0009653000000000 ] - [ 0.0017571000000000, 0.0013565300000000, 0.0017701100000000 ] - [ -0.0001984400000000, -0.0002180500000000, 0.0003288400000000 ] - [ -0.0003262800000000, 0.0000367900000000, -0.0003551500000000 ] - [ 0.0030076500000000, -0.0018827900000000, -0.0012661300000000 ] - [ 0.0003587600000000, 0.0000331000000000, -0.0000481500000000 ] - [ -0.0029534400000000, -0.0018768400000000, 0.0008524000000000 ] - [ 0.0000923900000000, 0.0076351000000000, -0.0021480900000000 ] - [ 0.0001885600000000, 0.0015541600000000, -0.0021516900000000 ] - [ 0.0001876300000000, -0.0031429900000000, -0.0021510700000000 ] - [ 0.0001898200000000, -0.0007775600000000, -0.0021506700000000 ] - [ -0.0008552200000000, -0.0015335600000000, 0.0011077800000000 ] - [ 0.0002417800000000, 0.0002037800000000, 0.0014562300000000 ] - [ -0.0006053600000000, -0.0029679100000000, 0.0012166700000000 ] - [ -0.0016635300000000, -0.0048076000000000, 0.0012779200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0055686400000000, 0.0063636000000000, -0.0000057400000000 ] - [ 0.0021117600000000, 0.0010558000000000, -0.0023822600000000 ] - [ 0.0005283000000000, 0.0000947100000000, -0.0006726300000000 ] - [ 0.0003258100000000, -0.0001497900000000, -0.0009091000000000 ] - [ -0.0011757600000000, -0.0146394600000000, 0.0245947000000000 ] - [ -0.0007626100000000, -0.0003812900000000, 0.0004651900000000 ] - [ -0.0002553800000000, 0.0015645300000000, 0.0031583400000000 ] - [ -0.0002868300000000, -0.0000791900000000, 0.0001158600000000 ] - [ -0.0011757600000000, 0.0146394600000000, 0.0245947000000000 ] - [ -0.0007626100000000, 0.0003812900000000, 0.0004651900000000 ] - [ -0.0002553800000000, -0.0015645300000000, 0.0031583400000000 ] - [ -0.0002868300000000, 0.0000791900000000, 0.0001158600000000 ] - [ -0.0055686400000000, -0.0063636000000000, -0.0000057400000000 ] - [ 0.0021117600000000, -0.0010558000000000, -0.0023822600000000 ] - [ 0.0005283000000000, -0.0000947100000000, -0.0006726300000000 ] - [ 0.0003258100000000, 0.0001497900000000, -0.0009091000000000 ] - [ -0.0002944000000000, -0.0004856500000000, -0.0012197100000000 ] - [ -0.0030424900000000, 0.0012737500000000, -0.0038082800000000 ] - [ -0.0002944000000000, 0.0004856500000000, -0.0012197100000000 ] - [ -0.0030424900000000, -0.0012737500000000, -0.0038082800000000 ] - [ 0.0051755300000000, 0.0115757200000000, -0.0081801600000000 ] - [ -0.0004300100000000, 0.0005095500000000, 0.0008632000000000 ] - [ 0.0051755300000000, -0.0115757200000000, -0.0081801600000000 ] - [ -0.0004300100000000, -0.0005095500000000, 0.0008632000000000 ] - [ -0.0007333100000000, 0.0000000000000000, 0.0002818700000000 ] - [ -0.0001208500000000, 0.0000000000000000, 0.0065246200000000 ] - [ 0.0004146300000000, 0.0000000000000000, -0.0009420200000000 ] - [ 0.0011080500000000, 0.0000000000000000, -0.0026468600000000 ] - [ 0.0032535600000000, 0.0000000000000000, 0.0132486700000000 ] - [ 0.0008132200000000, 0.0000000000000000, 0.0018948000000000 ] - [ 0.0007983900000000, 0.0000000000000000, 0.0014459400000000 ] - [ 0.0004315800000000, 0.0000000000000000, 0.0009345700000000 ] - [ -0.0073830200000000, 0.0000000000000000, -0.1238513300000000 ] - [ -0.0013773100000000, 0.0000000000000000, 0.0009205900000000 ] - [ -0.0011036500000000, 0.0000000000000000, -0.0007562000000000 ] - [ -0.0005209200000000, 0.0000000000000000, 0.0013605300000000 ] - [ 0.0045833600000000, 0.0000000000000000, -0.0055391600000000 ] - [ -0.0132201200000000, 0.0000000000000000, -0.0055173600000000 ] - [ 0.0005076000000000, 0.0000000000000000, -0.0012078500000000 ] - [ -0.0007618000000000, 0.0000000000000000, -0.0012063300000000 ] - [ -0.0002630600000000, -0.0002254300000000, -0.0014386400000000 ] - [ 0.0028322000000000, -0.0032691300000000, 0.0033947200000000 ] - [ -0.0002630600000000, 0.0002254300000000, -0.0014386400000000 ] - [ 0.0028322000000000, 0.0032691300000000, 0.0033947200000000 ] - [ 0.0003868100000000, -0.0016349400000000, 0.0038923000000000 ] - [ 0.0002676500000000, 0.0002049300000000, 0.0027424100000000 ] - [ 0.0003868100000000, 0.0016349400000000, 0.0038923000000000 ] - [ 0.0002676500000000, -0.0002049300000000, 0.0027424100000000 ] - [ 0.0007043400000000, -0.0080155700000000, -0.0010993800000000 ] - [ 0.0008784600000000, -0.0024493100000000, -0.0011884700000000 ] - [ 0.0045795600000000, -0.0112779300000000, 0.0234941700000000 ] - [ 0.0013662800000000, -0.0017771200000000, -0.0008101500000000 ] - [ 0.0005273300000000, -0.0018876200000000, 0.0011597200000000 ] - [ 0.0013200400000000, -0.0031260300000000, 0.0022442400000000 ] - [ 0.0018902800000000, -0.0039056100000000, 0.0024554100000000 ] - [ 0.0006816700000000, -0.0023069200000000, 0.0052798700000000 ] - [ 0.0010765300000000, -0.0013591700000000, -0.0063348800000000 ] - [ -0.0014178800000000, -0.0023273300000000, -0.0013820500000000 ] - [ -0.0006975600000000, -0.0023732500000000, -0.0011332300000000 ] - [ -0.0007895300000000, -0.0021840100000000, -0.0013630400000000 ] - [ -0.0002926100000000, -0.0011447400000000, -0.0060556100000000 ] - [ 0.0001527100000000, 0.0000084400000000, -0.0023099400000000 ] - [ -0.0002926100000000, 0.0011447400000000, -0.0060556100000000 ] - [ 0.0001527100000000, -0.0000084400000000, -0.0023099400000000 ] - [ 0.0010765300000000, 0.0013591700000000, -0.0063348800000000 ] - [ -0.0014178800000000, 0.0023273300000000, -0.0013820500000000 ] - [ -0.0006975600000000, 0.0023732500000000, -0.0011332300000000 ] - [ -0.0007895300000000, 0.0021840100000000, -0.0013630400000000 ] - [ -0.0002454600000000, 0.0000000000000000, 0.0019243500000000 ] - [ -0.0044320700000000, 0.0000000000000000, 0.0382291900000000 ] - [ 0.0001816000000000, 0.0000000000000000, 0.0021084000000000 ] - [ 0.0006922900000000, 0.0000000000000000, 0.0015408900000000 ] - [ -0.0025127200000000, -0.0004023900000000, 0.0064126600000000 ] - [ 0.0000251200000000, -0.0001746800000000, 0.0005803400000000 ] - [ -0.0025127200000000, 0.0004023900000000, 0.0064126600000000 ] - [ 0.0000251200000000, 0.0001746800000000, 0.0005803400000000 ] - [ -0.0055335300000000, 0.0000000000000000, -0.0102219700000000 ] - [ 0.0006383700000000, 0.0000000000000000, -0.0007069800000000 ] - [ -0.0000140400000000, 0.0000000000000000, -0.0006139300000000 ] - [ 0.0001063700000000, 0.0000000000000000, 0.0001227900000000 ] - [ 0.0045795600000000, 0.0112779300000000, 0.0234941700000000 ] - [ 0.0013662800000000, 0.0017771200000000, -0.0008101500000000 ] - [ 0.0007043400000000, 0.0080155700000000, -0.0010993800000000 ] - [ 0.0008784600000000, 0.0024493100000000, -0.0011884700000000 ] - [ -0.0000938900000000, 0.0017739100000000, 0.0006717500000000 ] - [ -0.0002215500000000, 0.0021681100000000, -0.0041051900000000 ] - [ -0.0006029300000000, 0.0022592100000000, 0.0010966000000000 ] - [ -0.0015007100000000, 0.0031306500000000, -0.0005801400000000 ] - [ 0.0019746200000000, 0.0000000000000000, -0.0014297300000000 ] - [ -0.0021935300000000, 0.0000000000000000, -0.0027888100000000 ] - [ -0.0000214400000000, 0.0000000000000000, -0.0000756800000000 ] - [ -0.0004187400000000, 0.0000000000000000, 0.0006372800000000 ] - [ 0.0000969600000000, 0.0009250200000000, 0.0022248500000000 ] - [ -0.0018350000000000, 0.0000404200000000, 0.0022739100000000 ] - [ 0.0000969600000000, -0.0009250200000000, 0.0022248500000000 ] - [ -0.0018350000000000, -0.0000404200000000, 0.0022739100000000 ] - [ 0.0018902800000000, 0.0039056100000000, 0.0024554100000000 ] - [ 0.0006816700000000, 0.0023069200000000, 0.0052798700000000 ] - [ 0.0005273300000000, 0.0018876200000000, 0.0011597200000000 ] - [ 0.0013200400000000, 0.0031260300000000, 0.0022442400000000 ] - [ 0.0003864200000000, 0.0001322000000000, -0.0000413000000000 ] - [ 0.0021142400000000, -0.0035743600000000, -0.0005022800000000 ] - [ 0.0003864200000000, -0.0001322000000000, -0.0000413000000000 ] - [ 0.0021142400000000, 0.0035743600000000, -0.0005022800000000 ] - [ 0.0114099800000000, 0.0000000000000000, 0.0061663800000000 ] - [ 0.0003438600000000, 0.0000000000000000, 0.0007565100000000 ] - [ -0.0002575700000000, 0.0000000000000000, -0.0018361400000000 ] - [ 0.0003110100000000, 0.0000000000000000, -0.0019531600000000 ] - [ -0.0000938900000000, -0.0017739100000000, 0.0006717500000000 ] - [ -0.0002215500000000, -0.0021681100000000, -0.0041051900000000 ] - [ -0.0006029300000000, -0.0022592100000000, 0.0010966000000000 ] - [ -0.0015007100000000, -0.0031306500000000, -0.0005801400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0055520900000000, -0.0062971100000000, 0.0001207600000000 ] - [ -0.0021130500000000, -0.0010641900000000, 0.0024094600000000 ] - [ -0.0005352600000000, -0.0001057300000000, 0.0006888800000000 ] - [ -0.0003313100000000, 0.0001515700000000, 0.0009168800000000 ] - [ 0.0011430700000000, 0.0144096400000000, -0.0243792100000000 ] - [ 0.0007512600000000, 0.0003815800000000, -0.0004689300000000 ] - [ 0.0002690700000000, -0.0015599800000000, -0.0031746000000000 ] - [ 0.0002810100000000, 0.0000769500000000, -0.0001193600000000 ] - [ 0.0011430700000000, -0.0144096400000000, -0.0243792100000000 ] - [ 0.0007512600000000, -0.0003815800000000, -0.0004689300000000 ] - [ 0.0002690700000000, 0.0015599800000000, -0.0031746000000000 ] - [ 0.0002810100000000, -0.0000769500000000, -0.0001193600000000 ] - [ 0.0055520900000000, 0.0062971100000000, 0.0001207600000000 ] - [ -0.0021130500000000, 0.0010641900000000, 0.0024094600000000 ] - [ -0.0005352600000000, 0.0001057300000000, 0.0006888800000000 ] - [ -0.0003313100000000, -0.0001515700000000, 0.0009168800000000 ] - [ -0.0006219000000000, 0.0004685700000000, -0.0007392200000000 ] - [ 0.0021222200000000, -0.0013032700000000, 0.0018321400000000 ] - [ -0.0006219000000000, -0.0004685700000000, -0.0007392200000000 ] - [ 0.0021222200000000, 0.0013032700000000, 0.0018321400000000 ] - [ -0.0060923500000000, -0.0116593700000000, 0.0101277600000000 ] - [ -0.0004807800000000, -0.0005093800000000, 0.0010849600000000 ] - [ -0.0060923500000000, 0.0116593700000000, 0.0101277600000000 ] - [ -0.0004807800000000, 0.0005093800000000, 0.0010849600000000 ] - [ 0.0016397000000000, 0.0000000000000000, -0.0022214500000000 ] - [ 0.0009970100000000, 0.0000000000000000, -0.0084980300000000 ] - [ 0.0004951900000000, 0.0000000000000000, -0.0010059000000000 ] - [ -0.0002037400000000, 0.0000000000000000, 0.0007106200000000 ] - [ -0.0022820200000000, 0.0000000000000000, -0.0113379100000000 ] - [ 0.0000926900000000, 0.0000000000000000, 0.0000498600000000 ] - [ 0.0001130100000000, 0.0000000000000000, 0.0005038400000000 ] - [ 0.0004761700000000, 0.0000000000000000, 0.0010099500000000 ] - [ 0.0073430500000000, 0.0000000000000000, 0.1234556800000000 ] - [ 0.0008585500000000, 0.0000000000000000, 0.0020168100000000 ] - [ 0.0006170900000000, 0.0000000000000000, 0.0036987600000000 ] - [ 0.0000123700000000, 0.0000000000000000, 0.0015766200000000 ] - [ -0.0051139100000000, 0.0000000000000000, 0.0025130100000000 ] - [ 0.0126515000000000, 0.0000000000000000, 0.0025349200000000 ] - [ -0.0010102400000000, 0.0000000000000000, -0.0017365500000000 ] - [ 0.0002574000000000, 0.0000000000000000, -0.0017355500000000 ] - [ 0.0007596200000000, 0.0002221600000000, -0.0014945500000000 ] - [ -0.0023384000000000, 0.0032907500000000, -0.0063153400000000 ] - [ 0.0007596200000000, -0.0002221600000000, -0.0014945500000000 ] - [ -0.0023384000000000, -0.0032907500000000, -0.0063153400000000 ] - [ 0.0001373700000000, 0.0016583800000000, -0.0009784700000000 ] - [ 0.0002218600000000, -0.0002019600000000, 0.0001898700000000 ] - [ 0.0001373700000000, -0.0016583800000000, -0.0009784700000000 ] - [ 0.0002218600000000, 0.0002019600000000, 0.0001898700000000 ] - [ 0.0007628200000000, 0.0035816300000000, -0.0011740800000000 ] - [ 0.0006137600000000, -0.0020154100000000, -0.0010859500000000 ] - [ -0.0027625800000000, 0.0061345500000000, -0.0251955300000000 ] - [ 0.0001282700000000, -0.0026873000000000, -0.0014629200000000 ] - [ 0.0009642700000000, -0.0025666600000000, 0.0011149900000000 ] - [ 0.0001735700000000, -0.0013318900000000, 0.0000286500000000 ] - [ -0.0003714100000000, -0.0005897500000000, -0.0001668900000000 ] - [ 0.0007739100000000, -0.0021712800000000, -0.0029793500000000 ] - [ -0.0026165400000000, -0.0031339400000000, 0.0040511300000000 ] - [ -0.0000642900000000, -0.0021382600000000, -0.0008925600000000 ] - [ -0.0007959400000000, -0.0020923900000000, -0.0011450700000000 ] - [ -0.0006956400000000, -0.0022788000000000, -0.0009121800000000 ] - [ -0.0000996000000000, 0.0011329900000000, 0.0017744400000000 ] - [ -0.0005234500000000, -0.0000080500000000, -0.0019927800000000 ] - [ -0.0000996000000000, -0.0011329900000000, 0.0017744400000000 ] - [ -0.0005234500000000, 0.0000080500000000, -0.0019927800000000 ] - [ -0.0026165400000000, 0.0031339400000000, 0.0040511300000000 ] - [ -0.0000642900000000, 0.0021382600000000, -0.0008925600000000 ] - [ -0.0007959400000000, 0.0020923900000000, -0.0011450700000000 ] - [ -0.0006956400000000, 0.0022788000000000, -0.0009121800000000 ] - [ 0.0006346100000000, 0.0000000000000000, 0.0023762200000000 ] - [ 0.0038948000000000, 0.0000000000000000, -0.0321055500000000 ] - [ 0.0002000400000000, 0.0000000000000000, 0.0021944700000000 ] - [ -0.0003212600000000, 0.0000000000000000, 0.0027697300000000 ] - [ 0.0025567200000000, 0.0004301400000000, -0.0060233200000000 ] - [ 0.0000103200000000, 0.0001769500000000, -0.0001843800000000 ] - [ 0.0025567200000000, -0.0004301400000000, -0.0060233200000000 ] - [ 0.0000103200000000, -0.0001769500000000, -0.0001843800000000 ] - [ 0.0054639500000000, 0.0000000000000000, 0.0105757500000000 ] - [ -0.0006658700000000, 0.0000000000000000, 0.0011089100000000 ] - [ -0.0000256900000000, 0.0000000000000000, 0.0010166300000000 ] - [ -0.0001384600000000, 0.0000000000000000, 0.0002800900000000 ] - [ -0.0027625800000000, -0.0061345500000000, -0.0251955300000000 ] - [ 0.0001282700000000, 0.0026873000000000, -0.0014629200000000 ] - [ 0.0007628200000000, -0.0035816300000000, -0.0011740800000000 ] - [ 0.0006137600000000, 0.0020154100000000, -0.0010859500000000 ] - [ -0.0013883400000000, 0.0026844800000000, 0.0015994900000000 ] - [ -0.0012564500000000, 0.0023055600000000, 0.0063798400000000 ] - [ -0.0008859000000000, 0.0022048700000000, 0.0011769700000000 ] - [ 0.0000128600000000, 0.0013313600000000, 0.0028571500000000 ] - [ -0.0019842300000000, 0.0000000000000000, 0.0009786500000000 ] - [ 0.0021677100000000, 0.0000000000000000, 0.0023661300000000 ] - [ -0.0000144500000000, 0.0000000000000000, -0.0003270400000000 ] - [ 0.0003866600000000, 0.0000000000000000, -0.0010446000000000 ] - [ -0.0004787600000000, -0.0009284900000000, 0.0020651200000000 ] - [ 0.0014694000000000, -0.0000411800000000, 0.0020248900000000 ] - [ -0.0004787600000000, 0.0009284900000000, 0.0020651200000000 ] - [ 0.0014694000000000, 0.0000411800000000, 0.0020248900000000 ] - [ -0.0003714100000000, 0.0005897500000000, -0.0001668900000000 ] - [ 0.0007739100000000, 0.0021712800000000, -0.0029793500000000 ] - [ 0.0009642700000000, 0.0025666600000000, 0.0011149900000000 ] - [ 0.0001735700000000, 0.0013318900000000, 0.0000286500000000 ] - [ -0.0003447200000000, -0.0001271600000000, -0.0003475000000000 ] - [ -0.0020724500000000, 0.0035537200000000, 0.0001181700000000 ] - [ -0.0003447200000000, 0.0001271600000000, -0.0003475000000000 ] - [ -0.0020724500000000, -0.0035537200000000, 0.0001181700000000 ] - [ -0.0109558400000000, 0.0000000000000000, -0.0105096200000000 ] - [ 0.0000397800000000, 0.0000000000000000, -0.0050555700000000 ] - [ 0.0006336300000000, 0.0000000000000000, -0.0024675500000000 ] - [ 0.0000720500000000, 0.0000000000000000, -0.0023500800000000 ] - [ -0.0013883400000000, -0.0026844800000000, 0.0015994900000000 ] - [ -0.0012564500000000, -0.0023055600000000, 0.0063798400000000 ] - [ -0.0008859000000000, -0.0022048700000000, 0.0011769700000000 ] - [ 0.0000128600000000, -0.0013313600000000, 0.0028571500000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003473800000000, 0.0009348200000000, 0.0001987800000000 ] - [ -0.0006348000000000, 0.0002074800000000, -0.0000513000000000 ] - [ -0.0036555300000000, -0.0045836000000000, 0.0047340000000000 ] - [ -0.0018068700000000, -0.0005405000000000, -0.0010757200000000 ] - [ 0.0014150300000000, 0.0011526000000000, 0.0000966800000000 ] - [ -0.0010487300000000, -0.0000331100000000, -0.0001499200000000 ] - [ 0.0273886000000000, -0.0027324000000000, -0.0096394800000000 ] - [ -0.0019278400000000, 0.0001681000000000, -0.0004575500000000 ] - [ 0.0050768300000000, -0.0034676400000000, 0.0001969400000000 ] - [ -0.0014508700000000, 0.0003646000000000, -0.0001488500000000 ] - [ 0.0038665200000000, 0.0033675500000000, 0.0030268900000000 ] - [ -0.0015940300000000, -0.0004843400000000, -0.0004158100000000 ] - [ -0.0048112900000000, 0.0059327400000000, 0.0021022800000000 ] - [ -0.0011505200000000, -0.0003413200000000, -0.0007242500000000 ] - [ 0.0010363100000000, -0.0018451200000000, 0.0012484900000000 ] - [ -0.0014121200000000, 0.0006735700000000, -0.0004301900000000 ] - [ -0.0022900400000000, 0.0012766800000000, -0.0021583700000000 ] - [ -0.0045364800000000, -0.0016888800000000, -0.0081397200000000 ] - [ -0.0009070200000000, -0.0011860600000000, -0.0018417500000000 ] - [ -0.0005984600000000, 0.0016684800000000, -0.0011135500000000 ] - [ 0.0604006900000000, -0.0423169300000000, -0.0255838100000000 ] - [ -0.0012580500000000, -0.0001437400000000, 0.0016510500000000 ] - [ 0.0005365600000000, 0.0020408500000000, -0.0001456000000000 ] - [ -0.0010000200000000, 0.0001390900000000, 0.0015468100000000 ] - [ 0.0001016200000000, 0.0005045600000000, -0.0006162700000000 ] - [ 0.0003650000000000, 0.0000347200000000, -0.0006443100000000 ] - [ -0.0000078000000000, -0.0004348100000000, -0.0006159000000000 ] - [ 0.0002605700000000, 0.0001183300000000, -0.0014413100000000 ] - [ 0.0014313300000000, 0.0017783500000000, 0.0020009800000000 ] - [ -0.0000306800000000, -0.0000306400000000, 0.0004331300000000 ] - [ 0.0020423900000000, -0.0015899600000000, 0.0016604600000000 ] - [ -0.0002091600000000, 0.0000603800000000, 0.0005063800000000 ] - [ 0.0025358000000000, 0.0022493500000000, 0.0014227800000000 ] - [ -0.0018131900000000, 0.0001347600000000, 0.0015996100000000 ] - [ 0.0138085600000000, -0.0055653600000000, 0.0051227100000000 ] - [ -0.0029359800000000, -0.0001491100000000, 0.0020893400000000 ] - [ -0.0005028200000000, 0.0009433900000000, -0.0020394500000000 ] - [ -0.0009772400000000, -0.0010120300000000, -0.0012504800000000 ] - [ -0.0050124300000000, -0.0032386900000000, -0.0014110300000000 ] - [ -0.0055108500000000, 0.0005933600000000, -0.0025954600000000 ] - [ -0.0022656100000000, 0.0001125700000000, -0.0008205900000000 ] - [ 0.0026007300000000, -0.0009817200000000, -0.0009481200000000 ] - [ -0.0007956300000000, -0.0001423000000000, -0.0013259700000000 ] - [ 0.0008606100000000, 0.0009108000000000, -0.0022269500000000 ] - [ 0.0020019700000000, -0.0000469700000000, -0.0003939100000000 ] - [ -0.0018171500000000, -0.0002753200000000, 0.0021413000000000 ] - [ 0.0016881100000000, 0.0002449100000000, 0.0014177700000000 ] - [ -0.0010516300000000, 0.0002737500000000, 0.0015139500000000 ] - [ -0.1102159700000000, 0.0752731400000000, 0.0805032700000000 ] - [ 0.0019790700000000, -0.0024561800000000, -0.0012895900000000 ] - [ 0.0003321000000000, -0.0032469000000000, -0.0007552300000000 ] - [ 0.0013791300000000, -0.0025139300000000, -0.0012464500000000 ] - [ 0.0027253400000000, -0.0020786700000000, 0.0014917600000000 ] - [ 0.0027153300000000, -0.0028991600000000, 0.0026892500000000 ] - [ 0.0008576000000000, -0.0020308000000000, 0.0010487300000000 ] - [ 0.0008632300000000, -0.0031504200000000, 0.0015069000000000 ] - [ -0.0021168200000000, -0.0046689700000000, -0.0026148400000000 ] - [ -0.0000557900000000, -0.0018587700000000, -0.0012584400000000 ] - [ -0.0021122400000000, -0.0018757100000000, -0.0013199200000000 ] - [ -0.0000542800000000, -0.0022106900000000, -0.0008994500000000 ] - [ -0.0046067500000000, 0.0017947800000000, -0.0046810200000000 ] - [ 0.0014649000000000, -0.0000065200000000, -0.0024278100000000 ] - [ -0.0016337100000000, -0.0004763200000000, -0.0020792600000000 ] - [ 0.0008784300000000, 0.0000194500000000, -0.0022393500000000 ] - [ -0.0011446700000000, 0.0013785800000000, -0.0011340900000000 ] - [ -0.0002141400000000, 0.0019843700000000, -0.0011076200000000 ] - [ -0.0024079600000000, 0.0041512400000000, -0.0023708100000000 ] - [ 0.0001216000000000, 0.0020613100000000, -0.0010666500000000 ] - [ 0.0010063300000000, -0.0001818900000000, 0.0020581100000000 ] - [ -0.0015037400000000, -0.0000477500000000, 0.0028717900000000 ] - [ 0.0032237200000000, -0.0000831200000000, 0.0018937200000000 ] - [ 0.0128325600000000, -0.0164402100000000, -0.0029517000000000 ] - [ 0.0080253100000000, -0.0219337400000000, -0.0289361500000000 ] - [ 0.0011875600000000, 0.0002047500000000, -0.0000228600000000 ] - [ -0.0012277200000000, -0.0002197500000000, 0.0008940700000000 ] - [ 0.0008013100000000, -0.0001932400000000, -0.0001285800000000 ] - [ -0.0013020900000000, -0.0005307500000000, -0.0004900900000000 ] - [ 0.0007312000000000, -0.0000403500000000, 0.0005439000000000 ] - [ -0.0035502700000000, 0.0007739200000000, -0.0012589000000000 ] - [ 0.0013146700000000, 0.0000322800000000, 0.0006530100000000 ] - [ -0.0141122800000000, -0.0021631500000000, -0.0019725100000000 ] - [ 0.0015020700000000, 0.0024808600000000, -0.0013541900000000 ] - [ -0.0022761500000000, 0.0000634300000000, -0.0020908000000000 ] - [ 0.0018113000000000, 0.0024811900000000, -0.0011854900000000 ] - [ -0.0003148100000000, 0.0017937000000000, 0.0009907900000000 ] - [ -0.0007489100000000, 0.0017158900000000, 0.0016260200000000 ] - [ 0.0001439500000000, 0.0022594000000000, 0.0011313200000000 ] - [ -0.0010552200000000, 0.0027614100000000, -0.0004830100000000 ] - [ 0.0003591900000000, -0.0005161000000000, -0.0004954200000000 ] - [ 0.0000605400000000, 0.0001433500000000, -0.0003353600000000 ] - [ 0.0006292800000000, 0.0004118300000000, -0.0010060400000000 ] - [ 0.0011219900000000, -0.0000626700000000, 0.0001172100000000 ] - [ 0.0029467100000000, 0.0002865200000000, 0.0013712200000000 ] - [ -0.0003735400000000, 0.0003039600000000, 0.0025363800000000 ] - [ -0.0002470000000000, 0.0000756700000000, 0.0018567600000000 ] - [ 0.0003115400000000, -0.0002684200000000, 0.0023576400000000 ] - [ 0.0020026000000000, 0.0010881200000000, 0.0018206300000000 ] - [ 0.0020134700000000, 0.0050152200000000, 0.0036023200000000 ] - [ 0.0017609600000000, 0.0040929200000000, 0.0000807300000000 ] - [ 0.0017604600000000, 0.0010919200000000, 0.0013915200000000 ] - [ 0.0012836100000000, -0.0002926100000000, 0.0008026700000000 ] - [ 0.0148116800000000, 0.0104611600000000, -0.0031241800000000 ] - [ 0.0007201000000000, 0.0002874900000000, 0.0003596600000000 ] - [ -0.0002530000000000, -0.0016268400000000, -0.0003514300000000 ] - [ -0.0003605800000000, -0.0019590700000000, -0.0018041100000000 ] - [ 0.0012457400000000, 0.0002113500000000, -0.0020037800000000 ] - [ 0.0007270500000000, 0.0077165400000000, -0.0074575400000000 ] - [ 0.0020458900000000, -0.0002390100000000, -0.0012478100000000 ] - [ -0.0000682300000000, -0.0024952700000000, 0.0010313900000000 ] - [ -0.0012118000000000, -0.0019574000000000, 0.0005663400000000 ] - [ -0.0000667600000000, -0.0016214400000000, 0.0011899200000000 ] - [ -0.0012148400000000, -0.0031251600000000, -0.0001012700000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003393700000000, -0.0009449900000000, -0.0002031700000000 ] - [ 0.0006298400000000, -0.0002086300000000, 0.0000517700000000 ] - [ 0.0036904700000000, 0.0046158300000000, -0.0047370400000000 ] - [ 0.0018063800000000, 0.0005388400000000, 0.0010872500000000 ] - [ -0.0014213400000000, -0.0011641900000000, -0.0000939200000000 ] - [ 0.0010493700000000, 0.0000293700000000, 0.0001500500000000 ] - [ -0.0281315500000000, 0.0030316200000000, 0.0109417200000000 ] - [ 0.0019269300000000, -0.0001628700000000, 0.0004537600000000 ] - [ -0.0051462500000000, 0.0034658900000000, -0.0001543100000000 ] - [ 0.0014522900000000, -0.0003595600000000, 0.0001499600000000 ] - [ -0.0038828900000000, -0.0033850700000000, -0.0030340500000000 ] - [ 0.0015901200000000, 0.0004779200000000, 0.0004124200000000 ] - [ 0.0048468300000000, -0.0059650300000000, -0.0021393600000000 ] - [ 0.0011490300000000, 0.0003461900000000, 0.0007290700000000 ] - [ -0.0010300900000000, 0.0018467000000000, -0.0012472500000000 ] - [ 0.0014056200000000, -0.0006763700000000, 0.0004326800000000 ] - [ 0.0013753500000000, -0.0012483800000000, 0.0002146600000000 ] - [ 0.0036302700000000, 0.0017018600000000, 0.0062386200000000 ] - [ -0.0000037100000000, 0.0011677700000000, -0.0001078500000000 ] - [ -0.0003110200000000, -0.0016715200000000, -0.0008318600000000 ] - [ -0.0618077700000000, 0.0419524900000000, 0.0274330500000000 ] - [ 0.0003495200000000, 0.0001484200000000, 0.0002959000000000 ] - [ -0.0014397800000000, -0.0020502500000000, 0.0020868300000000 ] - [ 0.0000885400000000, -0.0001432500000000, 0.0004025700000000 ] - [ 0.0008116000000000, -0.0005036500000000, -0.0013351800000000 ] - [ 0.0005424500000000, -0.0000326500000000, -0.0013014300000000 ] - [ 0.0009181500000000, 0.0004362100000000, -0.0013351700000000 ] - [ 0.0006522900000000, -0.0001179200000000, -0.0005124300000000 ] - [ -0.0005135100000000, -0.0017778300000000, -0.0000411300000000 ] - [ 0.0009407900000000, 0.0000322600000000, 0.0015153300000000 ] - [ -0.0011307200000000, 0.0015938900000000, 0.0002842600000000 ] - [ 0.0011173200000000, -0.0000618500000000, 0.0014383900000000 ] - [ -0.0030679400000000, -0.0022932400000000, 0.0014819600000000 ] - [ 0.0013140200000000, -0.0001346000000000, 0.0013356000000000 ] - [ -0.0143285700000000, 0.0056688900000000, -0.0022160300000000 ] - [ 0.0024300300000000, 0.0001479600000000, 0.0008517200000000 ] - [ 0.0000269200000000, -0.0009510300000000, -0.0008930900000000 ] - [ 0.0004680800000000, 0.0010215300000000, -0.0016875700000000 ] - [ 0.0044880400000000, 0.0032179200000000, -0.0015035400000000 ] - [ 0.0050244900000000, -0.0006011600000000, -0.0003341100000000 ] - [ 0.0027718500000000, -0.0001097000000000, -0.0021160200000000 ] - [ -0.0021230900000000, 0.0009848400000000, -0.0019839600000000 ] - [ 0.0012983500000000, 0.0001388500000000, -0.0016094200000000 ] - [ -0.0003635400000000, -0.0009182300000000, -0.0007140300000000 ] - [ -0.0014850700000000, 0.0000562700000000, 0.0032988500000000 ] - [ 0.0023213300000000, 0.0002768700000000, 0.0007875900000000 ] - [ -0.0011785700000000, -0.0002514300000000, 0.0015162200000000 ] - [ 0.0015502600000000, -0.0002758900000000, 0.0014203700000000 ] - [ 0.1136543300000000, -0.0800684500000000, -0.0838084700000000 ] - [ -0.0004893700000000, -0.0020100200000000, -0.0009857100000000 ] - [ 0.0011534000000000, -0.0012049000000000, -0.0015202200000000 ] - [ 0.0001090800000000, -0.0019450600000000, -0.0010275300000000 ] - [ -0.0012287000000000, -0.0023963600000000, 0.0007675700000000 ] - [ -0.0012387700000000, -0.0015612100000000, -0.0004240400000000 ] - [ 0.0006244500000000, -0.0024180900000000, 0.0012257000000000 ] - [ 0.0006300000000000, -0.0013102600000000, 0.0007645500000000 ] - [ 0.0006169000000000, 0.0001962800000000, 0.0003463800000000 ] - [ -0.0014337200000000, -0.0026076000000000, -0.0010156900000000 ] - [ 0.0006210200000000, -0.0025853800000000, -0.0009577500000000 ] - [ -0.0014323000000000, -0.0022494300000000, -0.0013747800000000 ] - [ 0.0042512200000000, -0.0017766000000000, 0.0003055600000000 ] - [ -0.0018457200000000, 0.0000048800000000, -0.0018729700000000 ] - [ 0.0012535500000000, 0.0004807100000000, -0.0022200500000000 ] - [ -0.0012557900000000, -0.0000175900000000, -0.0020613800000000 ] - [ -0.0003510800000000, 0.0030904100000000, -0.0011375700000000 ] - [ -0.0012740700000000, 0.0024789700000000, -0.0011662600000000 ] - [ 0.0009154700000000, 0.0003046600000000, 0.0001046000000000 ] - [ -0.0016097800000000, 0.0024029400000000, -0.0012055400000000 ] - [ -0.0006365900000000, 0.0001817900000000, 0.0022431700000000 ] - [ 0.0019038300000000, 0.0000535200000000, 0.0014243700000000 ] - [ -0.0028245400000000, 0.0000783400000000, 0.0024061700000000 ] - [ -0.0126466100000000, 0.0167082300000000, 0.0073578500000000 ] - [ -0.0081778600000000, 0.0217967800000000, 0.0291328200000000 ] - [ -0.0011526600000000, -0.0002070100000000, 0.0004190100000000 ] - [ 0.0012593300000000, 0.0002266500000000, -0.0004930800000000 ] - [ -0.0007624700000000, 0.0001944600000000, 0.0005253200000000 ] - [ 0.0012636800000000, 0.0005391700000000, 0.0008726700000000 ] - [ -0.0007695400000000, 0.0000398400000000, -0.0001490300000000 ] - [ 0.0035185500000000, -0.0007726700000000, 0.0016588600000000 ] - [ -0.0013503500000000, -0.0000316000000000, -0.0002520900000000 ] - [ 0.0155643000000000, 0.0069586000000000, -0.0003271500000000 ] - [ -0.0000147300000000, 0.0019768100000000, -0.0009176800000000 ] - [ 0.0037638900000000, 0.0044065400000000, -0.0001836200000000 ] - [ -0.0003210100000000, 0.0019855700000000, -0.0010886000000000 ] - [ -0.0011763900000000, 0.0026711100000000, 0.0012836800000000 ] - [ -0.0007363900000000, 0.0027460300000000, 0.0006473200000000 ] - [ -0.0016326400000000, 0.0022006800000000, 0.0011457100000000 ] - [ -0.0004308100000000, 0.0016994200000000, 0.0027674200000000 ] - [ -0.0004026600000000, 0.0005167800000000, 0.0001033000000000 ] - [ -0.0000912500000000, -0.0001452000000000, -0.0000643500000000 ] - [ -0.0006704700000000, -0.0004129400000000, 0.0006104600000000 ] - [ -0.0011529200000000, 0.0000645700000000, -0.0005097500000000 ] - [ -0.0033361100000000, -0.0002872900000000, 0.0029588300000000 ] - [ 0.0000035500000000, -0.0003050700000000, 0.0017644300000000 ] - [ -0.0001344500000000, -0.0000721200000000, 0.0024420300000000 ] - [ -0.0006844300000000, 0.0002697400000000, 0.0019442200000000 ] - [ -0.0005342100000000, 0.0033660800000000, 0.0004475500000000 ] - [ -0.0005237200000000, -0.0005723200000000, -0.0013480100000000 ] - [ -0.0002656400000000, 0.0003894600000000, 0.0021758900000000 ] - [ -0.0002659600000000, 0.0033733200000000, 0.0008755200000000 ] - [ -0.0012466200000000, 0.0002864300000000, -0.0011994600000000 ] - [ -0.0150437400000000, -0.0106655200000000, 0.0028219300000000 ] - [ -0.0006826400000000, -0.0002821000000000, -0.0007557500000000 ] - [ 0.0002915900000000, 0.0016379500000000, -0.0000465100000000 ] - [ 0.0007245900000000, 0.0019741900000000, -0.0024879800000000 ] - [ -0.0008670300000000, -0.0002132300000000, -0.0022960300000000 ] - [ -0.0003397400000000, -0.0076672400000000, 0.0031068700000000 ] - [ -0.0016669400000000, 0.0002424300000000, -0.0030572800000000 ] - [ -0.0014220400000000, -0.0019703500000000, 0.0012427000000000 ] - [ -0.0002694000000000, -0.0025065700000000, 0.0017090600000000 ] - [ -0.0014204200000000, -0.0028385000000000, 0.0010869700000000 ] - [ -0.0002722400000000, -0.0013318000000000, 0.0023871000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004666000000000, -0.0033472300000000, -0.0005911500000000 ] - [ -0.0001206500000000, -0.0014494400000000, -0.0001485000000000 ] - [ 0.0035201900000000, 0.0111994300000000, -0.0021524500000000 ] - [ 0.0006815400000000, 0.0021130500000000, 0.0001182400000000 ] - [ -0.0009973000000000, -0.0043820100000000, 0.0010322200000000 ] - [ 0.0003932400000000, -0.0010896300000000, 0.0001508200000000 ] - [ -0.0025943000000000, 0.0198711400000000, -0.0001128700000000 ] - [ 0.0004482700000000, 0.0016094100000000, -0.0003230700000000 ] - [ -0.0083511400000000, -0.0018671600000000, 0.0098570200000000 ] - [ 0.0007505100000000, 0.0002435700000000, 0.0001630300000000 ] - [ -0.0003966500000000, -0.0059538200000000, -0.0029988300000000 ] - [ 0.0000075900000000, -0.0007529300000000, -0.0002939500000000 ] - [ 0.0066604700000000, -0.0060467800000000, -0.0045051700000000 ] - [ -0.0007245700000000, 0.0002833600000000, -0.0002895000000000 ] - [ -0.0020628100000000, -0.0026578400000000, 0.0009067500000000 ] - [ 0.0015631600000000, -0.0009048300000000, 0.0005220700000000 ] - [ 0.0009445000000000, 0.0022805800000000, -0.0001145900000000 ] - [ -0.0028743800000000, 0.0030888000000000, -0.0044303000000000 ] - [ -0.0004989400000000, -0.0024601700000000, -0.0009231700000000 ] - [ -0.0001948500000000, -0.0035838500000000, -0.0007228000000000 ] - [ -0.0416937500000000, 0.1793580100000000, 0.0650358200000000 ] - [ -0.0004558100000000, 0.0010051600000000, 0.0011115700000000 ] - [ -0.0012153400000000, -0.0065723000000000, 0.0015422000000000 ] - [ -0.0002075200000000, -0.0009866600000000, 0.0006899800000000 ] - [ 0.0010861100000000, -0.0007073700000000, -0.0016641200000000 ] - [ 0.0003338600000000, -0.0017293700000000, -0.0017073700000000 ] - [ -0.0000374100000000, 0.0007477700000000, -0.0004393500000000 ] - [ 0.0006459600000000, 0.0014443800000000, 0.0006051900000000 ] - [ 0.0012051300000000, -0.0021524400000000, 0.0021531800000000 ] - [ 0.0006334900000000, -0.0004616400000000, 0.0013290700000000 ] - [ -0.0038808700000000, 0.0035968600000000, -0.0034159100000000 ] - [ 0.0005308500000000, 0.0004402700000000, 0.0006707100000000 ] - [ -0.0053131900000000, -0.0101000700000000, -0.0043074000000000 ] - [ 0.0005196900000000, -0.0003907200000000, 0.0012528200000000 ] - [ -0.0072163500000000, 0.0138208600000000, -0.0076075300000000 ] - [ 0.0002027600000000, 0.0003738900000000, 0.0019241800000000 ] - [ 0.0040490300000000, -0.0024476400000000, -0.0005736800000000 ] - [ -0.0020871100000000, -0.0008839300000000, -0.0018057900000000 ] - [ -0.0065357000000000, 0.0009339500000000, -0.0014009000000000 ] - [ 0.0049292400000000, 0.0014035800000000, 0.0001936700000000 ] - [ 0.0019480300000000, 0.0006978500000000, -0.0019231000000000 ] - [ -0.0034446800000000, 0.0024312200000000, -0.0015190000000000 ] - [ 0.0003394500000000, -0.0007322800000000, -0.0014406400000000 ] - [ 0.0007570800000000, -0.0025726500000000, -0.0005529600000000 ] - [ 0.0016238900000000, 0.0029833200000000, 0.0023775500000000 ] - [ 0.0000791800000000, 0.0008032800000000, 0.0013763600000000 ] - [ -0.0006152000000000, -0.0025534400000000, 0.0013281400000000 ] - [ 0.0009411000000000, -0.0007820400000000, 0.0015168400000000 ] - [ 0.0764320900000000, -0.3096443600000000, -0.0827841900000000 ] - [ 0.0005211200000000, -0.0032827700000000, -0.0013162600000000 ] - [ -0.0002754800000000, 0.0027665100000000, -0.0014602400000000 ] - [ 0.0004592800000000, -0.0012816300000000, -0.0010176200000000 ] - [ 0.0000769300000000, -0.0053318200000000, 0.0002635200000000 ] - [ 0.0009142400000000, -0.0053425800000000, 0.0018271700000000 ] - [ -0.0001727100000000, 0.0001383700000000, 0.0014780000000000 ] - [ 0.0009332400000000, 0.0001418800000000, 0.0007145200000000 ] - [ -0.0010952900000000, -0.0008460200000000, 0.0005469900000000 ] - [ -0.0007620100000000, -0.0021622100000000, -0.0009751800000000 ] - [ 0.0016912100000000, -0.0008608700000000, -0.0011999100000000 ] - [ -0.0011187600000000, -0.0021665800000000, -0.0013621400000000 ] - [ 0.0023363700000000, -0.0011771700000000, -0.0120604400000000 ] - [ -0.0004800700000000, -0.0003791500000000, -0.0019434600000000 ] - [ 0.0003408100000000, 0.0019487900000000, -0.0022357800000000 ] - [ -0.0005021800000000, 0.0003858900000000, -0.0021125900000000 ] - [ -0.0015964600000000, 0.0048540400000000, -0.0010566600000000 ] - [ -0.0009915800000000, 0.0029974800000000, -0.0010495100000000 ] - [ 0.0011783100000000, -0.0027861000000000, 0.0004476300000000 ] - [ -0.0009138400000000, 0.0013163300000000, -0.0013065000000000 ] - [ -0.0012983600000000, 0.0002607100000000, 0.0022167700000000 ] - [ 0.0043160400000000, 0.0035326100000000, 0.0006566200000000 ] - [ 0.0021099700000000, -0.0005080200000000, 0.0019804400000000 ] - [ -0.0194235700000000, 0.0135869000000000, 0.0072362600000000 ] - [ -0.0194600800000000, 0.0071274600000000, 0.0299731400000000 ] - [ 0.0000448800000000, -0.0005849200000000, 0.0000327600000000 ] - [ 0.0007139000000000, 0.0025258500000000, -0.0002160200000000 ] - [ -0.0004250500000000, 0.0006263100000000, 0.0003442800000000 ] - [ 0.0002571600000000, 0.0022062500000000, -0.0018237200000000 ] - [ -0.0003026500000000, 0.0002163000000000, -0.0001351300000000 ] - [ 0.0019214000000000, 0.0035413200000000, 0.0111650600000000 ] - [ -0.0002776200000000, -0.0002035600000000, 0.0006271400000000 ] - [ 0.0052920500000000, 0.0736319000000000, 0.0001381300000000 ] - [ 0.0004927600000000, 0.0016542500000000, -0.0009645400000000 ] - [ 0.0029075900000000, 0.0073517300000000, -0.0012449000000000 ] - [ 0.0004960000000000, 0.0028732000000000, -0.0013412500000000 ] - [ -0.0011812800000000, 0.0032314200000000, 0.0012345200000000 ] - [ -0.0012625400000000, 0.0046770400000000, 0.0000798300000000 ] - [ -0.0007149100000000, 0.0010291600000000, 0.0011871800000000 ] - [ -0.0002055800000000, -0.0008077300000000, 0.0021545600000000 ] - [ -0.0010860300000000, 0.0006855000000000, 0.0006693800000000 ] - [ 0.0007029000000000, 0.0005230400000000, 0.0002023000000000 ] - [ 0.0014706700000000, -0.0008190100000000, -0.0014405400000000 ] - [ -0.0018374000000000, -0.0007257800000000, -0.0012589200000000 ] - [ -0.0036995400000000, -0.0010638600000000, 0.0041498500000000 ] - [ 0.0008863800000000, -0.0007401300000000, 0.0023440300000000 ] - [ 0.0001780500000000, 0.0011473800000000, 0.0021675900000000 ] - [ -0.0008566400000000, 0.0006826200000000, 0.0019617900000000 ] - [ -0.0020446400000000, 0.0018026700000000, 0.0001039200000000 ] - [ 0.0018884700000000, 0.0018140200000000, 0.0016180400000000 ] - [ 0.0018839100000000, 0.0043979400000000, 0.0008721000000000 ] - [ -0.0011119400000000, 0.0044000300000000, 0.0014785100000000 ] - [ -0.0006888800000000, -0.0007841700000000, -0.0008025100000000 ] - [ 0.0078645600000000, -0.0017603300000000, -0.0004950700000000 ] - [ 0.0000086200000000, 0.0008064000000000, -0.0002105700000000 ] - [ -0.0001567100000000, 0.0026813100000000, -0.0001783700000000 ] - [ -0.0019841300000000, 0.0037126100000000, -0.0010599500000000 ] - [ 0.0002475700000000, 0.0003291800000000, -0.0018866400000000 ] - [ 0.0069604200000000, 0.0018890500000000, -0.0074434700000000 ] - [ -0.0006502400000000, -0.0003688000000000, -0.0029988500000000 ] - [ -0.0013524100000000, -0.0021375700000000, 0.0011929200000000 ] - [ 0.0001588700000000, -0.0013641100000000, 0.0003675500000000 ] - [ -0.0004806200000000, -0.0021418300000000, 0.0013196300000000 ] - [ -0.0010189100000000, -0.0013838900000000, 0.0027355200000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004769100000000, 0.0033522100000000, 0.0005985600000000 ] - [ 0.0001265400000000, 0.0014470900000000, 0.0001495200000000 ] - [ -0.0035251300000000, -0.0112131100000000, 0.0021564700000000 ] - [ -0.0006887200000000, -0.0021044500000000, -0.0001279700000000 ] - [ 0.0010026000000000, 0.0043910800000000, -0.0010440700000000 ] - [ -0.0003964300000000, 0.0010911800000000, -0.0001527000000000 ] - [ 0.0025090100000000, -0.0198030700000000, 0.0001923500000000 ] - [ -0.0004478300000000, -0.0016077500000000, 0.0003220500000000 ] - [ 0.0083950200000000, 0.0017628600000000, -0.0099121200000000 ] - [ -0.0007517800000000, -0.0002495900000000, -0.0001662500000000 ] - [ 0.0003949400000000, 0.0059834800000000, 0.0029985100000000 ] - [ -0.0000089600000000, 0.0007565200000000, 0.0002938900000000 ] - [ -0.0066665600000000, 0.0060382600000000, 0.0045236800000000 ] - [ 0.0007196500000000, -0.0002923100000000, 0.0002839800000000 ] - [ 0.0020566400000000, 0.0026672200000000, -0.0009081600000000 ] - [ -0.0015579200000000, 0.0009089500000000, -0.0005226300000000 ] - [ -0.0018571100000000, -0.0022906400000000, -0.0018399200000000 ] - [ 0.0019095000000000, -0.0031044700000000, 0.0024041800000000 ] - [ -0.0004118900000000, 0.0024705300000000, -0.0010244300000000 ] - [ -0.0007134600000000, 0.0035891300000000, -0.0012260400000000 ] - [ 0.0452667100000000, -0.1903896600000000, -0.0698763800000000 ] - [ -0.0004580900000000, -0.0010065000000000, 0.0008404200000000 ] - [ 0.0002965200000000, 0.0065913900000000, 0.0004113600000000 ] - [ -0.0007018500000000, 0.0009886800000000, 0.0012572500000000 ] - [ -0.0001788100000000, 0.0007015500000000, -0.0002811600000000 ] - [ 0.0005778600000000, 0.0017088800000000, -0.0002331300000000 ] - [ 0.0009475800000000, -0.0007422600000000, -0.0015090100000000 ] - [ 0.0002655800000000, -0.0014209900000000, -0.0025416700000000 ] - [ -0.0003028000000000, 0.0021325400000000, -0.0002139200000000 ] - [ 0.0002760900000000, 0.0004576600000000, 0.0006175600000000 ] - [ 0.0047999700000000, -0.0035830800000000, 0.0053978000000000 ] - [ 0.0003792900000000, -0.0004351200000000, 0.0012766900000000 ] - [ 0.0048494600000000, 0.0101460800000000, 0.0072895300000000 ] - [ -0.0010260700000000, 0.0003890300000000, 0.0016858400000000 ] - [ 0.0063407300000000, -0.0130743700000000, 0.0098072800000000 ] - [ -0.0007055900000000, -0.0003717900000000, 0.0010125300000000 ] - [ -0.0045907700000000, 0.0024546100000000, -0.0023665600000000 ] - [ 0.0015918900000000, 0.0008669200000000, -0.0011262000000000 ] - [ 0.0060516800000000, -0.0009074500000000, -0.0015354700000000 ] - [ -0.0054411500000000, -0.0013849500000000, -0.0031209600000000 ] - [ -0.0014442600000000, -0.0006988800000000, -0.0010111400000000 ] - [ 0.0039327300000000, -0.0024281200000000, -0.0013805900000000 ] - [ 0.0001604400000000, 0.0007341200000000, -0.0014941100000000 ] - [ -0.0002398200000000, 0.0025663100000000, -0.0023512400000000 ] - [ -0.0010752400000000, -0.0030020600000000, 0.0006026000000000 ] - [ 0.0004108400000000, -0.0008037200000000, 0.0015645900000000 ] - [ 0.0011156400000000, 0.0025590100000000, 0.0016078500000000 ] - [ -0.0004362400000000, 0.0007833800000000, 0.0014211000000000 ] - [ -0.0790197100000000, 0.3165794400000000, 0.0882111400000000 ] - [ 0.0009686200000000, -0.0011821100000000, -0.0009588300000000 ] - [ 0.0017689600000000, -0.0072423000000000, -0.0008104900000000 ] - [ 0.0010302100000000, -0.0031827300000000, -0.0012570600000000 ] - [ 0.0014156400000000, 0.0008726300000000, 0.0020119900000000 ] - [ 0.0005978000000000, 0.0008614400000000, 0.0004615800000000 ] - [ 0.0016689700000000, -0.0046108700000000, 0.0007936600000000 ] - [ 0.0005472100000000, -0.0046070200000000, 0.0015630100000000 ] - [ -0.0003880100000000, -0.0035953600000000, -0.0028358600000000 ] - [ -0.0007254800000000, -0.0022967100000000, -0.0013016500000000 ] - [ -0.0031763100000000, -0.0036106600000000, -0.0010878700000000 ] - [ -0.0003719900000000, -0.0023011400000000, -0.0009130400000000 ] - [ -0.0027071000000000, 0.0012849100000000, 0.0076820400000000 ] - [ 0.0001074200000000, 0.0003799700000000, -0.0023574000000000 ] - [ -0.0007154500000000, -0.0019563900000000, -0.0020675900000000 ] - [ 0.0001253100000000, -0.0003862700000000, -0.0021876500000000 ] - [ 0.0001137500000000, -0.0003879300000000, -0.0012224500000000 ] - [ -0.0004986600000000, 0.0014698700000000, -0.0012256100000000 ] - [ -0.0026698800000000, 0.0072457300000000, -0.0027373000000000 ] - [ -0.0005738800000000, 0.0031432700000000, -0.0009683000000000 ] - [ 0.0016873200000000, -0.0002581000000000, 0.0020833000000000 ] - [ -0.0039796800000000, -0.0035394300000000, 0.0036675600000000 ] - [ -0.0017292600000000, 0.0005069100000000, 0.0023201100000000 ] - [ 0.0195556500000000, -0.0135236600000000, -0.0028576900000000 ] - [ 0.0196112200000000, -0.0070302900000000, -0.0297925800000000 ] - [ -0.0000034600000000, 0.0005871600000000, 0.0003666400000000 ] - [ -0.0006712900000000, -0.0025295900000000, 0.0006145600000000 ] - [ 0.0004585800000000, -0.0006274300000000, 0.0000566300000000 ] - [ -0.0002949200000000, -0.0022013900000000, 0.0022435000000000 ] - [ 0.0002679800000000, -0.0002142700000000, 0.0005356900000000 ] - [ -0.0019636100000000, -0.0035505500000000, -0.0107068800000000 ] - [ 0.0002421300000000, 0.0002022200000000, -0.0002266800000000 ] - [ -0.0038282100000000, -0.0707122100000000, -0.0024633900000000 ] - [ 0.0009981000000000, 0.0028134900000000, -0.0013093000000000 ] - [ -0.0014346700000000, -0.0028797400000000, -0.0010538400000000 ] - [ 0.0009928100000000, 0.0015886800000000, -0.0009318100000000 ] - [ -0.0003052400000000, 0.0012339600000000, 0.0010413500000000 ] - [ -0.0002334400000000, -0.0002021800000000, 0.0021922500000000 ] - [ -0.0007757600000000, 0.0034305800000000, 0.0010855800000000 ] - [ -0.0012690900000000, 0.0052519700000000, 0.0000987500000000 ] - [ 0.0010559800000000, -0.0006818400000000, -0.0010751500000000 ] - [ -0.0007435400000000, -0.0005143400000000, -0.0006078900000000 ] - [ -0.0015035400000000, 0.0008166900000000, 0.0010384600000000 ] - [ 0.0017929700000000, 0.0007163900000000, 0.0008525800000000 ] - [ 0.0033249400000000, 0.0010640800000000, 0.0001217800000000 ] - [ -0.0012600900000000, 0.0007414900000000, 0.0019597700000000 ] - [ -0.0005517700000000, -0.0011494800000000, 0.0021308300000000 ] - [ 0.0004732900000000, -0.0006833200000000, 0.0023375700000000 ] - [ 0.0035439000000000, 0.0026696100000000, 0.0021705500000000 ] - [ -0.0003878600000000, 0.0026810500000000, 0.0006828500000000 ] - [ -0.0003963400000000, 0.0000581900000000, 0.0014049300000000 ] - [ 0.0025927200000000, 0.0000601100000000, 0.0007987800000000 ] - [ 0.0007238500000000, 0.0007864100000000, 0.0004088700000000 ] - [ -0.0077291300000000, 0.0018607800000000, 0.0000978700000000 ] - [ 0.0000283500000000, -0.0008083500000000, -0.0001892000000000 ] - [ 0.0001902900000000, -0.0026876800000000, -0.0002209000000000 ] - [ 0.0023841100000000, -0.0037166000000000, -0.0032551500000000 ] - [ 0.0001320200000000, -0.0003243200000000, -0.0024135300000000 ] - [ -0.0065442400000000, -0.0018895000000000, 0.0030954300000000 ] - [ 0.0010310900000000, 0.0003639300000000, -0.0013014600000000 ] - [ -0.0001373000000000, -0.0023198200000000, 0.0010785200000000 ] - [ -0.0016362600000000, -0.0030735400000000, 0.0018945500000000 ] - [ -0.0010075400000000, -0.0023242300000000, 0.0009540700000000 ] - [ -0.0004719800000000, -0.0030939400000000, -0.0004700000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004779900000000, -0.0004073500000000, -0.0006398000000000 ] - [ -0.0000565200000000, 0.0003240700000000, -0.0000274800000000 ] - [ 0.0056748900000000, 0.0048176400000000, -0.0054620100000000 ] - [ 0.0000706700000000, -0.0003829600000000, 0.0002150800000000 ] - [ -0.0001167300000000, 0.0000734400000000, 0.0001522700000000 ] - [ 0.0001902400000000, -0.0001200000000000, 0.0000810000000000 ] - [ -0.0080340500000000, 0.0002963700000000, 0.0249744000000000 ] - [ 0.0002301400000000, 0.0004379700000000, -0.0000634600000000 ] - [ -0.0003561100000000, 0.0050506900000000, 0.0035396300000000 ] - [ 0.0002946800000000, 0.0000569400000000, 0.0002351600000000 ] - [ 0.0007925700000000, -0.0043744100000000, 0.0010193200000000 ] - [ 0.0000570300000000, -0.0003720900000000, -0.0001522000000000 ] - [ 0.0061641000000000, -0.0073281900000000, -0.0053402300000000 ] - [ 0.0004561300000000, 0.0002003100000000, 0.0001567700000000 ] - [ 0.0009186000000000, 0.0015590300000000, -0.0015570000000000 ] - [ -0.0005545800000000, -0.0001599800000000, -0.0001035100000000 ] - [ 0.0006139100000000, 0.0007210400000000, 0.0005074400000000 ] - [ 0.0007235600000000, -0.0006366700000000, 0.0025414700000000 ] - [ -0.0004345200000000, -0.0004871800000000, -0.0009895200000000 ] - [ -0.0002409800000000, 0.0006251400000000, -0.0005158200000000 ] - [ -0.0276395900000000, 0.0711825500000000, 0.0936724000000000 ] - [ -0.0002841200000000, 0.0001910000000000, 0.0009121400000000 ] - [ -0.0004819000000000, 0.0009716200000000, 0.0011186700000000 ] - [ -0.0005241800000000, -0.0001683600000000, 0.0010661500000000 ] - [ 0.0007261800000000, 0.0001436400000000, -0.0013253700000000 ] - [ 0.0003387300000000, 0.0013565500000000, -0.0009513800000000 ] - [ 0.0006819100000000, -0.0000094700000000, -0.0014974900000000 ] - [ 0.0012578500000000, -0.0011420500000000, -0.0028004200000000 ] - [ 0.0000861100000000, 0.0003664500000000, 0.0010626000000000 ] - [ 0.0005580000000000, 0.0001513700000000, 0.0010838200000000 ] - [ -0.0042241800000000, 0.0006794100000000, -0.0059143500000000 ] - [ 0.0004217700000000, -0.0001393000000000, 0.0008345300000000 ] - [ -0.0018118300000000, -0.0009731400000000, 0.0014834500000000 ] - [ 0.0003062500000000, -0.0000789500000000, 0.0014162400000000 ] - [ 0.0045380200000000, -0.0124906300000000, 0.0256273500000000 ] - [ 0.0000366200000000, 0.0000529200000000, 0.0017928800000000 ] - [ 0.0004152800000000, -0.0008154200000000, -0.0003581500000000 ] - [ -0.0001059200000000, 0.0006321000000000, -0.0014450900000000 ] - [ -0.0024957300000000, -0.0001741900000000, 0.0026727700000000 ] - [ 0.0014530600000000, -0.0005576500000000, -0.0001556800000000 ] - [ 0.0009993900000000, 0.0000300800000000, -0.0019314400000000 ] - [ 0.0016146900000000, -0.0003161800000000, -0.0067186100000000 ] - [ 0.0003888500000000, -0.0000779100000000, -0.0015077000000000 ] - [ -0.0003976700000000, -0.0001517300000000, -0.0031861600000000 ] - [ -0.0048463700000000, 0.0014198200000000, -0.0037378800000000 ] - [ 0.0010618600000000, 0.0000802500000000, 0.0012245000000000 ] - [ 0.0000267000000000, -0.0006056700000000, 0.0014751700000000 ] - [ 0.0002550900000000, -0.0000998100000000, 0.0012426000000000 ] - [ 0.0832996200000000, -0.0868872900000000, -0.1812990600000000 ] - [ 0.0005924100000000, -0.0024117200000000, -0.0012362000000000 ] - [ 0.0011249300000000, -0.0025524400000000, -0.0013502500000000 ] - [ 0.0006351800000000, -0.0021128600000000, -0.0011894100000000 ] - [ -0.0008156400000000, -0.0029150300000000, 0.0000971600000000 ] - [ 0.0003828100000000, -0.0013612000000000, 0.0000989800000000 ] - [ 0.0003735400000000, -0.0018081300000000, 0.0010500100000000 ] - [ 0.0008345900000000, -0.0025731700000000, 0.0010490400000000 ] - [ -0.0005659800000000, -0.0022987200000000, 0.0019710000000000 ] - [ -0.0009826900000000, -0.0024587400000000, -0.0010626000000000 ] - [ 0.0007463600000000, -0.0005320700000000, 0.0019782200000000 ] - [ -0.0006235200000000, -0.0020698700000000, -0.0010619400000000 ] - [ -0.0049368800000000, -0.0120997900000000, 0.0175414200000000 ] - [ -0.0006236600000000, -0.0000449900000000, -0.0020360200000000 ] - [ -0.0003763900000000, 0.0008769100000000, -0.0018373200000000 ] - [ -0.0002879100000000, 0.0000516100000000, -0.0021347200000000 ] - [ -0.0007473300000000, 0.0021495500000000, -0.0007826000000000 ] - [ -0.0007742400000000, 0.0021461400000000, -0.0010943000000000 ] - [ 0.0004969500000000, 0.0006340800000000, 0.0026109000000000 ] - [ -0.0008145900000000, 0.0024031700000000, -0.0010213500000000 ] - [ -0.0002013900000000, 0.0001235000000000, 0.0020800100000000 ] - [ 0.0005687700000000, -0.0003052700000000, 0.0018756500000000 ] - [ 0.0011631300000000, -0.0002581200000000, 0.0020815800000000 ] - [ -0.0088515300000000, 0.0075753600000000, 0.0007055100000000 ] - [ -0.0282430400000000, 0.0316585700000000, 0.0310077200000000 ] - [ -0.0002101200000000, -0.0000220500000000, 0.0002276200000000 ] - [ -0.0001452200000000, -0.0002098400000000, 0.0002554500000000 ] - [ 0.0001663100000000, -0.0000088500000000, 0.0001534800000000 ] - [ 0.0004559000000000, -0.0005169700000000, -0.0000790800000000 ] - [ -0.0001702300000000, -0.0000488300000000, 0.0000859000000000 ] - [ 0.0009382800000000, 0.0078509800000000, 0.0117835700000000 ] - [ -0.0000905800000000, 0.0000467800000000, 0.0004039500000000 ] - [ -0.0000711000000000, 0.0011297200000000, -0.0167990300000000 ] - [ 0.0005265600000000, 0.0020600700000000, -0.0011216200000000 ] - [ -0.0002016600000000, 0.0023352400000000, -0.0045696800000000 ] - [ 0.0006958300000000, 0.0024376900000000, -0.0012793600000000 ] - [ -0.0008913600000000, 0.0023298300000000, 0.0011835700000000 ] - [ -0.0002560200000000, 0.0011776900000000, 0.0015782000000000 ] - [ -0.0007514100000000, 0.0022851800000000, 0.0015754200000000 ] - [ -0.0023767600000000, 0.0032641400000000, 0.0031193300000000 ] - [ -0.0003040800000000, 0.0001824500000000, 0.0002471400000000 ] - [ -0.0000830200000000, -0.0004200700000000, -0.0000468100000000 ] - [ -0.0006894400000000, -0.0001194400000000, 0.0007789200000000 ] - [ 0.0005938900000000, 0.0005568200000000, 0.0012266000000000 ] - [ -0.0027194500000000, -0.0003550300000000, 0.0073036900000000 ] - [ -0.0004119000000000, -0.0000125700000000, 0.0019121100000000 ] - [ -0.0002367300000000, 0.0001387100000000, 0.0023319700000000 ] - [ 0.0003122800000000, 0.0000462700000000, 0.0022842100000000 ] - [ -0.0017269200000000, 0.0027000500000000, 0.0001172700000000 ] - [ 0.0000603500000000, 0.0012006900000000, 0.0001171600000000 ] - [ 0.0004873600000000, 0.0025737000000000, 0.0000900800000000 ] - [ 0.0017890500000000, 0.0019694600000000, 0.0000897100000000 ] - [ -0.0002841800000000, -0.0001886500000000, -0.0012931900000000 ] - [ -0.0063456900000000, -0.0034199200000000, -0.0027478400000000 ] - [ -0.0000633800000000, 0.0001308800000000, -0.0003381900000000 ] - [ 0.0000306000000000, 0.0004342100000000, -0.0004983900000000 ] - [ 0.0002311100000000, 0.0022232700000000, -0.0022653200000000 ] - [ -0.0000976800000000, -0.0001741800000000, -0.0021793000000000 ] - [ -0.0040154900000000, -0.0060343100000000, 0.0004921700000000 ] - [ 0.0001138800000000, 0.0001946700000000, -0.0025872300000000 ] - [ -0.0006920600000000, -0.0024174100000000, 0.0013976500000000 ] - [ -0.0019963500000000, -0.0038431800000000, 0.0019414800000000 ] - [ -0.0008505600000000, -0.0022900800000000, 0.0013970200000000 ] - [ -0.0013193200000000, -0.0014677200000000, 0.0019428700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004760900000000, 0.0004021600000000, 0.0006352600000000 ] - [ 0.0000561800000000, -0.0003259400000000, 0.0000260100000000 ] - [ -0.0056609200000000, -0.0048226300000000, 0.0054306600000000 ] - [ -0.0000688500000000, 0.0003839900000000, -0.0002167300000000 ] - [ 0.0001179000000000, -0.0000852400000000, -0.0001421500000000 ] - [ -0.0001899900000000, 0.0001196200000000, -0.0000793400000000 ] - [ 0.0063962300000000, 0.0001075800000000, -0.0232496100000000 ] - [ -0.0002289800000000, -0.0004392300000000, 0.0000663800000000 ] - [ 0.0003293000000000, -0.0050436000000000, -0.0034581500000000 ] - [ -0.0002952800000000, -0.0000560300000000, -0.0002323200000000 ] - [ -0.0007673400000000, 0.0043559100000000, -0.0010051200000000 ] - [ -0.0000557200000000, 0.0003728300000000, 0.0001540700000000 ] - [ -0.0061518600000000, 0.0073306700000000, 0.0053244500000000 ] - [ -0.0004568300000000, -0.0001977000000000, -0.0001606700000000 ] - [ -0.0009195500000000, -0.0015520400000000, 0.0015490000000000 ] - [ 0.0005575400000000, 0.0001584800000000, 0.0001048600000000 ] - [ -0.0015187400000000, -0.0007293600000000, -0.0024525600000000 ] - [ -0.0016462600000000, 0.0006420300000000, -0.0045161900000000 ] - [ -0.0004754000000000, 0.0004872100000000, -0.0009574300000000 ] - [ -0.0006694500000000, -0.0006340100000000, -0.0014334300000000 ] - [ 0.0274749500000000, -0.0735985700000000, -0.0918475400000000 ] - [ -0.0006264800000000, -0.0001899500000000, 0.0010362900000000 ] - [ -0.0004270500000000, -0.0009870200000000, 0.0008266200000000 ] - [ -0.0003859600000000, 0.0001675600000000, 0.0008819200000000 ] - [ 0.0001848100000000, -0.0001409900000000, -0.0006231200000000 ] - [ 0.0005724300000000, -0.0013513600000000, -0.0010038800000000 ] - [ 0.0002284500000000, 0.0000078000000000, -0.0004510900000000 ] - [ -0.0003402500000000, 0.0011358400000000, 0.0008461500000000 ] - [ 0.0008313200000000, -0.0003534300000000, 0.0008957500000000 ] - [ 0.0003532200000000, -0.0001510800000000, 0.0008658200000000 ] - [ 0.0050967000000000, -0.0006709400000000, 0.0078147800000000 ] - [ 0.0004896400000000, 0.0001392200000000, 0.0011140000000000 ] - [ 0.0012888600000000, 0.0009283600000000, 0.0014086000000000 ] - [ -0.0008085400000000, 0.0000791200000000, 0.0015186900000000 ] - [ -0.0053533800000000, 0.0130833500000000, -0.0230603700000000 ] - [ -0.0005356300000000, -0.0000525500000000, 0.0011416000000000 ] - [ -0.0008995700000000, 0.0008098200000000, -0.0025743700000000 ] - [ -0.0004055600000000, -0.0006342900000000, -0.0014910400000000 ] - [ 0.0020112200000000, 0.0001912500000000, -0.0055866200000000 ] - [ -0.0019545300000000, 0.0005609700000000, -0.0027781000000000 ] - [ -0.0005017300000000, -0.0000302600000000, -0.0010041900000000 ] - [ -0.0010847200000000, 0.0003151900000000, 0.0037660800000000 ] - [ 0.0001127200000000, 0.0000780000000000, -0.0014273500000000 ] - [ 0.0009035500000000, 0.0001415300000000, 0.0002514800000000 ] - [ 0.0053220900000000, -0.0014055400000000, 0.0066490700000000 ] - [ -0.0005589300000000, -0.0000788200000000, 0.0017150300000000 ] - [ 0.0004692200000000, 0.0005975900000000, 0.0014640700000000 ] - [ 0.0002486100000000, 0.0000988600000000, 0.0016943700000000 ] - [ -0.0810278500000000, 0.0839790800000000, 0.1775709200000000 ] - [ 0.0008960800000000, -0.0020545000000000, -0.0010397700000000 ] - [ 0.0003601200000000, -0.0019025100000000, -0.0009263000000000 ] - [ 0.0008541400000000, -0.0023522500000000, -0.0010859100000000 ] - [ 0.0022969400000000, -0.0015494600000000, 0.0021805700000000 ] - [ 0.0011070600000000, -0.0031104000000000, 0.0021829000000000 ] - [ 0.0011157700000000, -0.0026564400000000, 0.0012273800000000 ] - [ 0.0006575500000000, -0.0018884900000000, 0.0012264500000000 ] - [ -0.0009286600000000, -0.0021868600000000, -0.0042411800000000 ] - [ -0.0005076500000000, -0.0020096900000000, -0.0012147400000000 ] - [ -0.0022156000000000, -0.0039156300000000, -0.0042341300000000 ] - [ -0.0008667800000000, -0.0023968700000000, -0.0012143400000000 ] - [ 0.0044605600000000, 0.0118841200000000, -0.0215341700000000 ] - [ 0.0002452800000000, 0.0000448200000000, -0.0022673100000000 ] - [ -0.0000033900000000, -0.0008668500000000, -0.0024655100000000 ] - [ -0.0000917400000000, -0.0000513200000000, -0.0021678000000000 ] - [ -0.0007443200000000, 0.0023154700000000, -0.0014910700000000 ] - [ -0.0007160300000000, 0.0023221300000000, -0.0011814200000000 ] - [ -0.0019789000000000, 0.0038189900000000, -0.0048664400000000 ] - [ -0.0006757500000000, 0.0020643300000000, -0.0012544800000000 ] - [ 0.0005765500000000, -0.0001240700000000, 0.0022226300000000 ] - [ -0.0001704800000000, 0.0003221900000000, 0.0024196400000000 ] - [ -0.0007891300000000, 0.0002588500000000, 0.0022218000000000 ] - [ 0.0091843600000000, -0.0075657300000000, 0.0035505200000000 ] - [ 0.0287710400000000, -0.0321663200000000, -0.0308700100000000 ] - [ 0.0002454600000000, 0.0000217100000000, 0.0001743300000000 ] - [ 0.0001810700000000, 0.0002136400000000, 0.0001475800000000 ] - [ -0.0001322000000000, 0.0000094600000000, 0.0002478800000000 ] - [ -0.0004934400000000, 0.0005158800000000, 0.0004636100000000 ] - [ 0.0001352500000000, 0.0000487600000000, 0.0003121300000000 ] - [ -0.0009823500000000, -0.0077019400000000, -0.0112117300000000 ] - [ 0.0000544600000000, -0.0000463000000000, -0.0000041500000000 ] - [ 0.0015739300000000, 0.0037282800000000, 0.0145517100000000 ] - [ 0.0009628700000000, 0.0024047600000000, -0.0011521800000000 ] - [ 0.0017055200000000, 0.0021440100000000, 0.0023093100000000 ] - [ 0.0007928300000000, 0.0020283400000000, -0.0009953100000000 ] - [ -0.0005981000000000, 0.0021364000000000, 0.0010921700000000 ] - [ -0.0012345200000000, 0.0032901800000000, 0.0006946800000000 ] - [ -0.0007370700000000, 0.0021832200000000, 0.0007002400000000 ] - [ 0.0008738600000000, 0.0012079300000000, -0.0008361200000000 ] - [ 0.0002681500000000, -0.0001843200000000, -0.0006439900000000 ] - [ 0.0000501300000000, 0.0004187800000000, -0.0003487100000000 ] - [ 0.0006535200000000, 0.0001195200000000, -0.0011747500000000 ] - [ -0.0006318500000000, -0.0005559300000000, -0.0016194000000000 ] - [ 0.0023525000000000, 0.0003624500000000, -0.0029915300000000 ] - [ 0.0000282900000000, 0.0000106900000000, 0.0023892200000000 ] - [ -0.0001396200000000, -0.0001365300000000, 0.0019713600000000 ] - [ -0.0006922300000000, -0.0000452500000000, 0.0020184400000000 ] - [ 0.0032228800000000, 0.0017643700000000, 0.0021671100000000 ] - [ 0.0014335000000000, 0.0032674500000000, 0.0021672200000000 ] - [ 0.0010033900000000, 0.0018941800000000, 0.0021895700000000 ] - [ -0.0003059000000000, 0.0025023900000000, 0.0021893700000000 ] - [ 0.0003197900000000, 0.0001899700000000, 0.0008905400000000 ] - [ 0.0064138600000000, 0.0034244400000000, 0.0023178400000000 ] - [ 0.0000982100000000, -0.0001303500000000, -0.0000626100000000 ] - [ 0.0000043100000000, -0.0004291800000000, 0.0000983900000000 ] - [ 0.0001354900000000, -0.0022219600000000, -0.0020236900000000 ] - [ 0.0004781700000000, 0.0001748400000000, -0.0021205700000000 ] - [ 0.0044229400000000, 0.0060676100000000, -0.0047896900000000 ] - [ 0.0002638700000000, -0.0001951000000000, -0.0017150600000000 ] - [ -0.0007946100000000, -0.0020516900000000, 0.0008779600000000 ] - [ 0.0004925600000000, -0.0006371600000000, 0.0003310200000000 ] - [ -0.0006390400000000, -0.0021757500000000, 0.0008774300000000 ] - [ -0.0001763900000000, -0.0029947600000000, 0.0003325000000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008080200000000, 0.0010170700000000, -0.0005113700000000 ] - [ -0.0017051000000000, -0.0012811000000000, 0.0004495100000000 ] - [ 0.0008474500000000, -0.0018417200000000, -0.0034431500000000 ] - [ -0.0035452200000000, 0.0004628600000000, -0.0000138300000000 ] - [ 0.0032530000000000, -0.0002022200000000, 0.0002489800000000 ] - [ -0.0018091500000000, 0.0002308400000000, 0.0000356700000000 ] - [ 0.0308516200000000, -0.0154200000000000, 0.0118010900000000 ] - [ -0.0037757800000000, -0.0010893200000000, 0.0003455500000000 ] - [ 0.0308516200000000, 0.0154200000000000, 0.0118010900000000 ] - [ -0.0037757800000000, 0.0010893200000000, 0.0003455500000000 ] - [ 0.0032530000000000, 0.0002022200000000, 0.0002489800000000 ] - [ -0.0018091500000000, -0.0002308400000000, 0.0000356700000000 ] - [ 0.0008474500000000, 0.0018417200000000, -0.0034431500000000 ] - [ -0.0035452200000000, -0.0004628600000000, -0.0000138300000000 ] - [ 0.0008080200000000, -0.0010170700000000, -0.0005113700000000 ] - [ -0.0017051000000000, 0.0012811000000000, 0.0004495100000000 ] - [ -0.0001491700000000, 0.0000000000000000, 0.0013959700000000 ] - [ -0.0048630700000000, 0.0000000000000000, -0.0087808100000000 ] - [ -0.0009574400000000, 0.0000000000000000, -0.0017957400000000 ] - [ -0.0002132800000000, 0.0000000000000000, -0.0006905500000000 ] - [ 0.0014456200000000, 0.0000000000000000, 0.0008944800000000 ] - [ -0.0019929400000000, 0.0000000000000000, 0.0022600300000000 ] - [ 0.0003780900000000, 0.0000000000000000, -0.0000367800000000 ] - [ -0.0011442800000000, 0.0000000000000000, 0.0016741800000000 ] - [ 0.0003443200000000, 0.0026443500000000, -0.0010271500000000 ] - [ 0.0004776000000000, -0.0074843900000000, 0.0021690400000000 ] - [ 0.0003443200000000, -0.0026443500000000, -0.0010271500000000 ] - [ 0.0004776000000000, 0.0074843900000000, 0.0021690400000000 ] - [ 0.0030306000000000, 0.0046999000000000, 0.0037036200000000 ] - [ -0.0008030900000000, -0.0004237300000000, -0.0002406100000000 ] - [ 0.0030306000000000, -0.0046999000000000, 0.0037036200000000 ] - [ -0.0008030900000000, 0.0004237300000000, -0.0002406100000000 ] - [ 0.0042859500000000, -0.0000610300000000, 0.0013642600000000 ] - [ -0.0030726500000000, 0.0001781500000000, 0.0018074900000000 ] - [ 0.0042859500000000, 0.0000610300000000, 0.0013642600000000 ] - [ -0.0030726500000000, -0.0001781500000000, 0.0018074900000000 ] - [ -0.0004439700000000, 0.0015430400000000, 0.0001952600000000 ] - [ -0.0022887100000000, -0.0020271200000000, -0.0017563700000000 ] - [ -0.0004439700000000, -0.0015430400000000, 0.0001952600000000 ] - [ -0.0022887100000000, 0.0020271200000000, -0.0017563700000000 ] - [ -0.0053933300000000, 0.0000000000000000, -0.0019167500000000 ] - [ 0.0116335100000000, 0.0000000000000000, -0.0054292300000000 ] - [ -0.0015455000000000, 0.0000000000000000, -0.0014776700000000 ] - [ 0.0027305000000000, 0.0000000000000000, -0.0009616800000000 ] - [ 0.0323328400000000, 0.0000000000000000, -0.0096946500000000 ] - [ -0.0056744300000000, 0.0000000000000000, 0.0013092500000000 ] - [ 0.0014847600000000, 0.0000000000000000, 0.0019146100000000 ] - [ -0.0016647400000000, 0.0000000000000000, 0.0013486200000000 ] - [ -0.0037097200000000, 0.0002739500000000, -0.0057986000000000 ] - [ 0.0024054900000000, -0.0025260700000000, -0.0015734100000000 ] - [ -0.0007031800000000, -0.0017010500000000, -0.0013234000000000 ] - [ 0.0018148000000000, -0.0025468400000000, -0.0012356100000000 ] - [ 0.0005518000000000, -0.0011532800000000, 0.0013544500000000 ] - [ 0.0038900400000000, -0.0057475800000000, 0.0036721600000000 ] - [ 0.0012435100000000, -0.0028997700000000, 0.0006315000000000 ] - [ 0.0006906400000000, -0.0018669900000000, 0.0011864500000000 ] - [ -0.0002147800000000, -0.0090299200000000, 0.0031104500000000 ] - [ 0.0011177300000000, -0.0013883900000000, -0.0010608300000000 ] - [ -0.0012931100000000, -0.0000458000000000, -0.0011917300000000 ] - [ 0.0003143400000000, -0.0022896700000000, -0.0008486500000000 ] - [ -0.1502624800000000, 0.0000000000000000, -0.0331114600000000 ] - [ 0.0035216200000000, 0.0000000000000000, -0.0025649900000000 ] - [ -0.0024478400000000, 0.0000000000000000, -0.0019852500000000 ] - [ 0.0014282500000000, 0.0000000000000000, -0.0023439200000000 ] - [ -0.0012931100000000, 0.0000458000000000, -0.0011917300000000 ] - [ 0.0003143400000000, 0.0022896700000000, -0.0008486500000000 ] - [ -0.0002147800000000, 0.0090299200000000, 0.0031104500000000 ] - [ 0.0011177300000000, 0.0013883900000000, -0.0010608300000000 ] - [ 0.0016739800000000, -0.0004488600000000, 0.0016523500000000 ] - [ -0.0013629200000000, 0.0022178700000000, 0.0033946600000000 ] - [ 0.0016739800000000, 0.0004488600000000, 0.0016523500000000 ] - [ -0.0013629200000000, -0.0022178700000000, 0.0033946600000000 ] - [ -0.0026267000000000, 0.0000000000000000, 0.0013931200000000 ] - [ 0.0022996800000000, 0.0000000000000000, -0.0006538900000000 ] - [ -0.0010222700000000, 0.0000000000000000, 0.0008779800000000 ] - [ 0.0009502700000000, 0.0000000000000000, -0.0002703700000000 ] - [ -0.0041048300000000, -0.0031102600000000, -0.0016371100000000 ] - [ 0.0017219800000000, -0.0001348300000000, 0.0009023900000000 ] - [ -0.0041048300000000, 0.0031102600000000, -0.0016371100000000 ] - [ 0.0017219800000000, 0.0001348300000000, 0.0009023900000000 ] - [ -0.0037097200000000, -0.0002739500000000, -0.0057986000000000 ] - [ 0.0024054900000000, 0.0025260700000000, -0.0015734100000000 ] - [ -0.0007031800000000, 0.0017010500000000, -0.0013234000000000 ] - [ 0.0018148000000000, 0.0025468400000000, -0.0012356100000000 ] - [ 0.0000777400000000, 0.0007324900000000, 0.0007473400000000 ] - [ -0.0024467900000000, 0.0063784400000000, 0.0015078900000000 ] - [ 0.0022943300000000, 0.0041648700000000, 0.0021222700000000 ] - [ 0.0119374800000000, -0.0171529100000000, -0.0078448900000000 ] - [ 0.0003937400000000, -0.0012503200000000, 0.0002412700000000 ] - [ 0.0018161900000000, 0.0023032000000000, -0.0028761800000000 ] - [ 0.0003937400000000, 0.0012503200000000, 0.0002412700000000 ] - [ 0.0018161900000000, -0.0023032000000000, -0.0028761800000000 ] - [ 0.0022089100000000, 0.0000000000000000, 0.0114114600000000 ] - [ 0.0022449600000000, 0.0000000000000000, 0.0029365600000000 ] - [ 0.0000701600000000, 0.0000000000000000, 0.0020855800000000 ] - [ 0.0000752100000000, 0.0000000000000000, 0.0021788500000000 ] - [ 0.0005518000000000, 0.0011532800000000, 0.0013544500000000 ] - [ 0.0038900400000000, 0.0057475800000000, 0.0036721600000000 ] - [ 0.0012435100000000, 0.0028997700000000, 0.0006315000000000 ] - [ 0.0006906400000000, 0.0018669900000000, 0.0011864500000000 ] - [ 0.0036500200000000, 0.0000000000000000, -0.0022703000000000 ] - [ 0.0228091900000000, 0.0000000000000000, 0.0294180300000000 ] - [ 0.0008738500000000, 0.0000000000000000, 0.0002239400000000 ] - [ -0.0007042400000000, 0.0000000000000000, -0.0003515400000000 ] - [ -0.0018244600000000, -0.0007276600000000, -0.0017396800000000 ] - [ 0.0025232500000000, 0.0005454800000000, -0.0020146200000000 ] - [ -0.0018244600000000, 0.0007276600000000, -0.0017396800000000 ] - [ 0.0025232500000000, -0.0005454800000000, -0.0020146200000000 ] - [ 0.0022943300000000, -0.0041648700000000, 0.0021222700000000 ] - [ 0.0119374800000000, 0.0171529100000000, -0.0078448900000000 ] - [ 0.0000777400000000, -0.0007324900000000, 0.0007473400000000 ] - [ -0.0024467900000000, -0.0063784400000000, 0.0015078900000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007927100000000, -0.0010117700000000, 0.0005110600000000 ] - [ 0.0016953800000000, 0.0012778900000000, -0.0004493900000000 ] - [ -0.0008233700000000, 0.0018396000000000, 0.0034224000000000 ] - [ 0.0035254500000000, -0.0004505300000000, 0.0000193200000000 ] - [ -0.0032592800000000, 0.0001869500000000, -0.0002509800000000 ] - [ 0.0018000800000000, -0.0002277400000000, -0.0000346600000000 ] - [ -0.0307844200000000, 0.0161695100000000, -0.0122008900000000 ] - [ 0.0037459500000000, 0.0010761500000000, -0.0003400900000000 ] - [ -0.0307844200000000, -0.0161695100000000, -0.0122008900000000 ] - [ 0.0037459500000000, -0.0010761500000000, -0.0003400900000000 ] - [ -0.0032592800000000, -0.0001869500000000, -0.0002509800000000 ] - [ 0.0018000800000000, 0.0002277400000000, -0.0000346600000000 ] - [ -0.0008233700000000, -0.0018396000000000, 0.0034224000000000 ] - [ 0.0035254500000000, 0.0004505300000000, 0.0000193200000000 ] - [ -0.0007927100000000, 0.0010117700000000, 0.0005110600000000 ] - [ 0.0016953800000000, -0.0012778900000000, -0.0004493900000000 ] - [ -0.0007521600000000, 0.0000000000000000, -0.0033100500000000 ] - [ 0.0039277500000000, 0.0000000000000000, 0.0067674400000000 ] - [ 0.0000455600000000, 0.0000000000000000, -0.0001569000000000 ] - [ -0.0006990900000000, 0.0000000000000000, -0.0012598100000000 ] - [ -0.0023183600000000, 0.0000000000000000, 0.0010122600000000 ] - [ 0.0010730900000000, 0.0000000000000000, -0.0003034500000000 ] - [ -0.0012802200000000, 0.0000000000000000, 0.0019765800000000 ] - [ 0.0002297600000000, 0.0000000000000000, 0.0002787500000000 ] - [ 0.0005726000000000, -0.0026160800000000, -0.0009299400000000 ] - [ 0.0004271700000000, 0.0074463700000000, -0.0041123900000000 ] - [ 0.0005726000000000, 0.0026160800000000, -0.0009299400000000 ] - [ 0.0004271700000000, -0.0074463700000000, -0.0041123900000000 ] - [ -0.0020821100000000, -0.0046809800000000, -0.0017014600000000 ] - [ 0.0017070600000000, 0.0004222100000000, 0.0021817600000000 ] - [ -0.0020821100000000, 0.0046809800000000, -0.0017014600000000 ] - [ 0.0017070600000000, -0.0004222100000000, 0.0021817600000000 ] - [ -0.0047805800000000, 0.0000425200000000, 0.0015559500000000 ] - [ 0.0025560500000000, -0.0001757700000000, 0.0011295000000000 ] - [ -0.0047805800000000, -0.0000425200000000, 0.0015559500000000 ] - [ 0.0025560500000000, 0.0001757700000000, 0.0011295000000000 ] - [ -0.0000431300000000, -0.0015265100000000, -0.0031079300000000 ] - [ 0.0017697100000000, 0.0020231500000000, -0.0011798500000000 ] - [ -0.0000431300000000, 0.0015265100000000, -0.0031079300000000 ] - [ 0.0017697100000000, -0.0020231500000000, -0.0011798500000000 ] - [ 0.0058593400000000, 0.0000000000000000, -0.0010349300000000 ] - [ -0.0113011800000000, 0.0000000000000000, 0.0028854900000000 ] - [ 0.0020421200000000, 0.0000000000000000, -0.0014585700000000 ] - [ -0.0022280800000000, 0.0000000000000000, -0.0019744400000000 ] - [ -0.0297410300000000, 0.0000000000000000, 0.0126671900000000 ] - [ 0.0061545100000000, 0.0000000000000000, 0.0016127700000000 ] - [ -0.0009638000000000, 0.0000000000000000, 0.0010220700000000 ] - [ 0.0021561400000000, 0.0000000000000000, 0.0015867800000000 ] - [ 0.0051484100000000, -0.0047700200000000, 0.0035975600000000 ] - [ -0.0009050500000000, -0.0019385200000000, -0.0007044300000000 ] - [ 0.0021841200000000, -0.0027577500000000, -0.0009504700000000 ] - [ -0.0003194500000000, -0.0019195300000000, -0.0010394700000000 ] - [ 0.0009289200000000, -0.0033005800000000, 0.0009150200000000 ] - [ -0.0023932400000000, 0.0012770800000000, -0.0013996500000000 ] - [ 0.0002476900000000, -0.0015703100000000, 0.0016366500000000 ] - [ 0.0008032200000000, -0.0025971100000000, 0.0010897700000000 ] - [ -0.0012820500000000, 0.0044746500000000, -0.0053291500000000 ] - [ -0.0025956500000000, -0.0030704800000000, -0.0012116700000000 ] - [ -0.0002082600000000, -0.0044143500000000, -0.0010968200000000 ] - [ -0.0017987800000000, -0.0021747600000000, -0.0014252100000000 ] - [ 0.1482485300000000, 0.0000000000000000, 0.0290506900000000 ] - [ -0.0038780900000000, 0.0000000000000000, -0.0017388000000000 ] - [ 0.0020630800000000, 0.0000000000000000, -0.0023193200000000 ] - [ -0.0017986600000000, 0.0000000000000000, -0.0019596300000000 ] - [ -0.0002082600000000, 0.0044143500000000, -0.0010968200000000 ] - [ -0.0017987800000000, 0.0021747600000000, -0.0014252100000000 ] - [ -0.0012820500000000, -0.0044746500000000, -0.0053291500000000 ] - [ -0.0025956500000000, 0.0030704800000000, -0.0012116700000000 ] - [ -0.0012908800000000, 0.0004439000000000, 0.0026466300000000 ] - [ 0.0017553400000000, -0.0022028500000000, 0.0009149800000000 ] - [ -0.0012908800000000, -0.0004439000000000, 0.0026466300000000 ] - [ 0.0017553400000000, 0.0022028500000000, 0.0009149800000000 ] - [ 0.0026202900000000, 0.0000000000000000, -0.0009566500000000 ] - [ -0.0022510800000000, 0.0000000000000000, 0.0010460800000000 ] - [ 0.0010467200000000, 0.0000000000000000, -0.0004718100000000 ] - [ -0.0009100400000000, 0.0000000000000000, 0.0006680100000000 ] - [ 0.0040328700000000, 0.0031496500000000, 0.0020181700000000 ] - [ -0.0017454600000000, 0.0001327300000000, -0.0004993400000000 ] - [ 0.0040328700000000, -0.0031496500000000, 0.0020181700000000 ] - [ -0.0017454600000000, -0.0001327300000000, -0.0004993400000000 ] - [ 0.0051484100000000, 0.0047700200000000, 0.0035975600000000 ] - [ -0.0009050500000000, 0.0019385200000000, -0.0007044300000000 ] - [ 0.0021841200000000, 0.0027577500000000, -0.0009504700000000 ] - [ -0.0003194500000000, 0.0019195300000000, -0.0010394700000000 ] - [ -0.0015648000000000, 0.0037184900000000, 0.0015251500000000 ] - [ 0.0009612300000000, -0.0019169800000000, 0.0007684800000000 ] - [ -0.0037538000000000, 0.0003261700000000, 0.0001695800000000 ] - [ -0.0135414500000000, 0.0218273000000000, 0.0101922300000000 ] - [ -0.0004357600000000, 0.0012421300000000, -0.0006333500000000 ] - [ -0.0018451100000000, -0.0022991600000000, 0.0024754400000000 ] - [ -0.0004357600000000, -0.0012421300000000, -0.0006333500000000 ] - [ -0.0018451100000000, 0.0022991600000000, 0.0024754400000000 ] - [ -0.0025934800000000, 0.0000000000000000, -0.0070300200000000 ] - [ -0.0025577900000000, 0.0000000000000000, 0.0013819900000000 ] - [ -0.0004546500000000, 0.0000000000000000, 0.0022138700000000 ] - [ -0.0004495500000000, 0.0000000000000000, 0.0021249000000000 ] - [ 0.0009289200000000, 0.0033005800000000, 0.0009150200000000 ] - [ -0.0023932400000000, -0.0012770800000000, -0.0013996500000000 ] - [ 0.0002476900000000, 0.0015703100000000, 0.0016366500000000 ] - [ 0.0008032200000000, 0.0025971100000000, 0.0010897700000000 ] - [ -0.0035806300000000, 0.0000000000000000, 0.0018401600000000 ] - [ -0.0229420400000000, 0.0000000000000000, -0.0301454900000000 ] - [ -0.0008370700000000, 0.0000000000000000, -0.0006228000000000 ] - [ 0.0007395000000000, 0.0000000000000000, -0.0000480900000000 ] - [ 0.0021822600000000, 0.0007296200000000, -0.0025591300000000 ] - [ -0.0021328900000000, -0.0005439700000000, -0.0022855300000000 ] - [ 0.0021822600000000, -0.0007296200000000, -0.0025591300000000 ] - [ -0.0021328900000000, 0.0005439700000000, -0.0022855300000000 ] - [ -0.0037538000000000, -0.0003261700000000, 0.0001695800000000 ] - [ -0.0135414500000000, -0.0218273000000000, 0.0101922300000000 ] - [ -0.0015648000000000, -0.0037184900000000, 0.0015251500000000 ] - [ 0.0009612300000000, 0.0019169800000000, 0.0007684800000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009711100000000, -0.0013494200000000, 0.0008135200000000 ] - [ -0.0008777700000000, -0.0013440800000000, 0.0002961000000000 ] - [ -0.0020036600000000, 0.0018163500000000, -0.0019396900000000 ] - [ 0.0007080000000000, 0.0013258700000000, -0.0006106000000000 ] - [ -0.0024049800000000, -0.0050932100000000, -0.0022293500000000 ] - [ 0.0000170100000000, -0.0003666000000000, 0.0000381600000000 ] - [ -0.0208692500000000, 0.0627185200000000, -0.0258418500000000 ] - [ 0.0000515700000000, 0.0003576800000000, -0.0001150300000000 ] - [ 0.0191011400000000, 0.0598062100000000, 0.0235862900000000 ] - [ -0.0000457600000000, 0.0003493900000000, 0.0001139400000000 ] - [ 0.0024352200000000, -0.0051151400000000, 0.0022549700000000 ] - [ -0.0000184600000000, -0.0003640200000000, -0.0000383900000000 ] - [ 0.0019937000000000, 0.0018004100000000, 0.0019318700000000 ] - [ -0.0007178900000000, 0.0013055400000000, 0.0006070100000000 ] - [ -0.0009807600000000, -0.0013455700000000, -0.0008217100000000 ] - [ 0.0008830100000000, -0.0013419400000000, -0.0002978500000000 ] - [ -0.0004579500000000, 0.0008323800000000, -0.0009815600000000 ] - [ -0.0004640700000000, -0.0003618500000000, -0.0009864100000000 ] - [ -0.0004552300000000, -0.0007124900000000, -0.0009729400000000 ] - [ -0.0004527400000000, -0.0014245600000000, -0.0009707600000000 ] - [ -0.0004540200000000, 0.0101852000000000, 0.0009760100000000 ] - [ -0.0004561900000000, 0.0004737800000000, 0.0009751600000000 ] - [ -0.0004554000000000, -0.0022996300000000, 0.0009720600000000 ] - [ -0.0004542900000000, -0.0004858600000000, 0.0009726300000000 ] - [ 0.0011339200000000, 0.0002095300000000, -0.0017929100000000 ] - [ 0.0002454500000000, -0.0067281100000000, 0.0021758800000000 ] - [ -0.0002305900000000, 0.0002221100000000, -0.0001471700000000 ] - [ 0.0006630900000000, -0.0067355300000000, -0.0041375100000000 ] - [ 0.0048290200000000, -0.0035585200000000, 0.0074876000000000 ] - [ 0.0002307500000000, -0.0000486500000000, 0.0010197300000000 ] - [ -0.0039706900000000, -0.0035626000000000, -0.0056215500000000 ] - [ 0.0006807800000000, -0.0000433900000000, 0.0009271600000000 ] - [ -0.0006644900000000, -0.0014139200000000, 0.0003333500000000 ] - [ -0.0003555000000000, -0.0000057700000000, 0.0014765000000000 ] - [ 0.0001660900000000, -0.0013965700000000, 0.0026110900000000 ] - [ -0.0001475300000000, -0.0000021700000000, 0.0014598200000000 ] - [ 0.0013400700000000, -0.0001950200000000, -0.0015080100000000 ] - [ -0.0017413700000000, 0.0000123900000000, -0.0023895000000000 ] - [ -0.0018538600000000, -0.0001865200000000, -0.0014261500000000 ] - [ 0.0012461000000000, 0.0000259000000000, -0.0005365000000000 ] - [ 0.0002547900000000, 0.0002674500000000, -0.0014650900000000 ] - [ 0.0002670600000000, 0.0106336400000000, -0.0015786100000000 ] - [ 0.0002491500000000, -0.0003987300000000, -0.0014669800000000 ] - [ 0.0002562500000000, -0.0028549600000000, -0.0014739200000000 ] - [ 0.0001537600000000, 0.0076347100000000, 0.0014707900000000 ] - [ 0.0002511500000000, 0.0015539700000000, 0.0014640300000000 ] - [ 0.0002400900000000, -0.0031438400000000, 0.0014686600000000 ] - [ 0.0002545800000000, -0.0007775800000000, 0.0014688400000000 ] - [ 0.0025311400000000, -0.0034779300000000, -0.0131493300000000 ] - [ 0.0007389800000000, -0.0026117100000000, -0.0011824800000000 ] - [ 0.0002649900000000, -0.0002769700000000, -0.0002722800000000 ] - [ 0.0007627600000000, -0.0018434000000000, -0.0010859500000000 ] - [ 0.0010510800000000, -0.0029749900000000, 0.0011485400000000 ] - [ 0.0010405000000000, -0.0033043000000000, 0.0014964200000000 ] - [ 0.0004766300000000, -0.0015469800000000, 0.0010926000000000 ] - [ 0.0008169100000000, -0.0010813500000000, 0.0009991200000000 ] - [ -0.0083976100000000, -0.0003380700000000, -0.0071436500000000 ] - [ -0.0005035200000000, -0.0025932000000000, -0.0009420900000000 ] - [ 0.0012306600000000, 0.0014906500000000, 0.0010980700000000 ] - [ -0.0009585300000000, -0.0019058400000000, -0.0013125100000000 ] - [ 0.0017550100000000, -0.1907050900000000, 0.0001173100000000 ] - [ -0.0001897300000000, -0.0001409900000000, -0.0021515700000000 ] - [ -0.0001910500000000, 0.0038655500000000, -0.0021500000000000 ] - [ -0.0001896400000000, 0.0001967500000000, -0.0021509600000000 ] - [ -0.0027032400000000, 0.0059381200000000, -0.0033467700000000 ] - [ -0.0005341400000000, 0.0025589800000000, -0.0009632600000000 ] - [ 0.0069858700000000, 0.0041156800000000, 0.0049589100000000 ] - [ -0.0009851900000000, 0.0018600000000000, -0.0013307700000000 ] - [ -0.0002556300000000, -0.0000039400000000, 0.0021427000000000 ] - [ 0.0023886800000000, 0.0017814300000000, 0.0045697500000000 ] - [ 0.0006373200000000, -0.0000071300000000, 0.0021591900000000 ] - [ -0.0020321600000000, 0.0017883200000000, -0.0002904200000000 ] - [ 0.0000170000000000, -0.0032345500000000, 0.0001950300000000 ] - [ 0.0000201100000000, -0.0003005700000000, 0.0001980000000000 ] - [ 0.0000186600000000, 0.0011203600000000, 0.0002003000000000 ] - [ 0.0000159200000000, 0.0003358600000000, 0.0002004500000000 ] - [ -0.0025013000000000, 0.0148538100000000, -0.0006669700000000 ] - [ 0.0000798100000000, -0.0000092100000000, 0.0001526200000000 ] - [ 0.0025191700000000, 0.0151349500000000, 0.0010757000000000 ] - [ -0.0001147600000000, -0.0000120800000000, 0.0002468900000000 ] - [ -0.0010401000000000, 0.0010156300000000, 0.0108332200000000 ] - [ 0.0007506000000000, 0.0018519000000000, -0.0010920400000000 ] - [ 0.0012225800000000, 0.0041819700000000, -0.0020156400000000 ] - [ 0.0007262000000000, 0.0026150600000000, -0.0011885200000000 ] - [ -0.0009257600000000, 0.0024921500000000, 0.0012612600000000 ] - [ -0.0008008900000000, 0.0057647100000000, 0.0008255800000000 ] - [ -0.0008286500000000, 0.0017162100000000, 0.0008758000000000 ] - [ -0.0174399800000000, 0.0158256500000000, 0.0087282500000000 ] - [ -0.0012647200000000, 0.0002264100000000, 0.0000530300000000 ] - [ 0.0016937700000000, 0.0014607300000000, -0.0033392800000000 ] - [ 0.0012387800000000, 0.0002224800000000, -0.0004542200000000 ] - [ -0.0017343600000000, 0.0014581700000000, 0.0029638900000000 ] - [ -0.0001866500000000, -0.0010335000000000, 0.0021374400000000 ] - [ -0.0001651700000000, -0.0010335900000000, 0.0021637800000000 ] - [ -0.0001846300000000, 0.0009727400000000, 0.0021520100000000 ] - [ -0.0001922600000000, 0.0009726600000000, 0.0021508100000000 ] - [ 0.0004422700000000, 0.0014928000000000, 0.0011260800000000 ] - [ 0.0004671400000000, 0.0011763300000000, 0.0007798400000000 ] - [ 0.0010147700000000, 0.0029121500000000, 0.0011844600000000 ] - [ 0.0006689300000000, 0.0033768400000000, 0.0012746600000000 ] - [ 0.0000121300000000, -0.0002171700000000, -0.0001922400000000 ] - [ 0.0000724200000000, -0.0054124400000000, -0.0001384800000000 ] - [ 0.0000180000000000, 0.0002769300000000, -0.0001998400000000 ] - [ 0.0000144500000000, 0.0012721900000000, -0.0002019900000000 ] - [ -0.0005393100000000, 0.0005469300000000, -0.0029876200000000 ] - [ 0.0007335800000000, -0.0000529900000000, -0.0020928500000000 ] - [ 0.0009179800000000, 0.0005441900000000, -0.0013059900000000 ] - [ -0.0003558300000000, -0.0000584900000000, -0.0022088600000000 ] - [ -0.0006670900000000, -0.0027319000000000, 0.0013920600000000 ] - [ 0.0157078100000000, 0.0112849300000000, -0.0064142500000000 ] - [ -0.0005619200000000, -0.0019735100000000, 0.0010132500000000 ] - [ -0.0006992000000000, 0.0013069100000000, 0.0014527100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000333100000000, -0.0000447100000000, -0.0005609100000000 ] - [ 0.0002646300000000, 0.0004446600000000, -0.0005369700000000 ] - [ -0.0006746600000000, 0.0016674500000000, -0.0022406300000000 ] - [ 0.0013194500000000, -0.0019568600000000, -0.0022562000000000 ] - [ -0.0002070600000000, -0.0007295100000000, 0.0007746400000000 ] - [ 0.0002813300000000, 0.0000004900000000, 0.0001634200000000 ] - [ 0.0106439400000000, -0.0194985000000000, 0.0314246600000000 ] - [ 0.0004719600000000, -0.0000106800000000, 0.0000903700000000 ] - [ 0.0106439400000000, 0.0194985000000000, 0.0314246600000000 ] - [ 0.0004719600000000, 0.0000106800000000, 0.0000903700000000 ] - [ -0.0002070600000000, 0.0007295100000000, 0.0007746400000000 ] - [ 0.0002813300000000, -0.0000004900000000, 0.0001634200000000 ] - [ -0.0006746600000000, -0.0016674500000000, -0.0022406300000000 ] - [ 0.0013194500000000, 0.0019568600000000, -0.0022562000000000 ] - [ 0.0000333100000000, 0.0000447100000000, -0.0005609100000000 ] - [ 0.0002646300000000, -0.0004446600000000, -0.0005369700000000 ] - [ 0.0000385600000000, 0.0000000000000000, -0.0005610800000000 ] - [ -0.0041021700000000, 0.0000000000000000, -0.0129426600000000 ] - [ -0.0003340100000000, 0.0000000000000000, -0.0007605500000000 ] - [ -0.0005794200000000, 0.0000000000000000, -0.0010850300000000 ] - [ 0.0042339100000000, 0.0000000000000000, -0.0066794400000000 ] - [ -0.0001712900000000, 0.0000000000000000, 0.0006395500000000 ] - [ -0.0004187300000000, 0.0000000000000000, 0.0011533700000000 ] - [ -0.0003938100000000, 0.0000000000000000, 0.0009000800000000 ] - [ 0.0003320900000000, -0.0001858200000000, -0.0007670500000000 ] - [ 0.0002669000000000, 0.0026962500000000, -0.0024630900000000 ] - [ 0.0003320900000000, 0.0001858200000000, -0.0007670500000000 ] - [ 0.0002669000000000, -0.0026962500000000, -0.0024630900000000 ] - [ 0.0021396900000000, 0.0032206800000000, 0.0034906100000000 ] - [ 0.0007028600000000, 0.0004386900000000, 0.0013589900000000 ] - [ 0.0021396900000000, -0.0032206800000000, 0.0034906100000000 ] - [ 0.0007028600000000, -0.0004386900000000, 0.0013589900000000 ] - [ -0.0026951800000000, -0.0026973600000000, -0.0024596700000000 ] - [ 0.0001445700000000, 0.0000587300000000, 0.0013084200000000 ] - [ -0.0026951800000000, 0.0026973600000000, -0.0024596700000000 ] - [ 0.0001445700000000, -0.0000587300000000, 0.0013084200000000 ] - [ 0.0009092700000000, -0.0006768500000000, -0.0013515100000000 ] - [ -0.0014514500000000, -0.0004618200000000, -0.0013923400000000 ] - [ 0.0009092700000000, 0.0006768500000000, -0.0013515100000000 ] - [ -0.0014514500000000, 0.0004618200000000, -0.0013923400000000 ] - [ 0.0012951800000000, 0.0000000000000000, -0.0016909300000000 ] - [ -0.0034273600000000, 0.0000000000000000, 0.0345321500000000 ] - [ 0.0004844300000000, 0.0000000000000000, -0.0015099100000000 ] - [ -0.0003257800000000, 0.0000000000000000, -0.0020736800000000 ] - [ -0.0001171700000000, 0.0000000000000000, 0.0098537000000000 ] - [ 0.0015209600000000, 0.0000000000000000, 0.0043794500000000 ] - [ 0.0000546300000000, 0.0000000000000000, 0.0017831600000000 ] - [ 0.0003926700000000, 0.0000000000000000, 0.0016657300000000 ] - [ -0.0017149600000000, -0.0120147400000000, 0.0182758800000000 ] - [ 0.0004632300000000, -0.0020244700000000, -0.0010203700000000 ] - [ 0.0008202500000000, -0.0023195200000000, -0.0008163000000000 ] - [ 0.0006538300000000, -0.0021939900000000, -0.0011210600000000 ] - [ 0.0003613000000000, -0.0024274400000000, 0.0008993400000000 ] - [ 0.0015294400000000, -0.0042370700000000, 0.0062930600000000 ] - [ 0.0005381500000000, -0.0020435700000000, 0.0012723700000000 ] - [ 0.0010363500000000, -0.0022513700000000, 0.0013183000000000 ] - [ 0.0045724700000000, -0.0075438900000000, 0.0015118700000000 ] - [ -0.0016545400000000, -0.0030857500000000, -0.0015751400000000 ] - [ -0.0010898200000000, -0.0011373600000000, -0.0012655300000000 ] - [ -0.0008926700000000, -0.0019691300000000, -0.0011675400000000 ] - [ -0.0301351800000000, 0.0000000000000000, -0.1513652000000000 ] - [ -0.0006096400000000, 0.0000000000000000, -0.0019926700000000 ] - [ -0.0000195000000000, 0.0000000000000000, -0.0022651200000000 ] - [ -0.0003854200000000, 0.0000000000000000, -0.0021854600000000 ] - [ -0.0010898200000000, 0.0011373600000000, -0.0012655300000000 ] - [ -0.0008926700000000, 0.0019691300000000, -0.0011675400000000 ] - [ 0.0045724700000000, 0.0075438900000000, 0.0015118700000000 ] - [ -0.0016545400000000, 0.0030857500000000, -0.0015751400000000 ] - [ -0.0003096900000000, -0.0000069400000000, 0.0021691000000000 ] - [ 0.0014335600000000, 0.0024312500000000, 0.0022940500000000 ] - [ -0.0003096900000000, 0.0000069400000000, 0.0021691000000000 ] - [ 0.0014335600000000, -0.0024312500000000, 0.0022940500000000 ] - [ -0.0018813100000000, 0.0000000000000000, 0.0057776400000000 ] - [ -0.0006382200000000, 0.0000000000000000, 0.0011690000000000 ] - [ 0.0000397500000000, 0.0000000000000000, 0.0003274800000000 ] - [ -0.0000148700000000, 0.0000000000000000, 0.0003227100000000 ] - [ -0.0004123700000000, 0.0004435300000000, -0.0025831000000000 ] - [ -0.0002805600000000, -0.0001090100000000, -0.0001566600000000 ] - [ -0.0004123700000000, -0.0004435300000000, -0.0025831000000000 ] - [ -0.0002805600000000, 0.0001090100000000, -0.0001566600000000 ] - [ -0.0017149600000000, 0.0120147400000000, 0.0182758800000000 ] - [ 0.0004632300000000, 0.0020244700000000, -0.0010203700000000 ] - [ 0.0008202500000000, 0.0023195200000000, -0.0008163000000000 ] - [ 0.0006538300000000, 0.0021939900000000, -0.0011210600000000 ] - [ -0.0008388700000000, 0.0023027200000000, 0.0010667800000000 ] - [ -0.0000177100000000, 0.0007300900000000, 0.0008638900000000 ] - [ -0.0010085800000000, 0.0020563800000000, 0.0010639400000000 ] - [ -0.0058849200000000, 0.0072525600000000, -0.0003196500000000 ] - [ 0.0003449300000000, -0.0001175200000000, 0.0000283200000000 ] - [ -0.0002789000000000, -0.0009932500000000, 0.0006519900000000 ] - [ 0.0003449300000000, 0.0001175200000000, 0.0000283200000000 ] - [ -0.0002789000000000, 0.0009932500000000, 0.0006519900000000 ] - [ -0.0009688700000000, 0.0000000000000000, -0.0004873000000000 ] - [ -0.0094507800000000, 0.0000000000000000, -0.0004820700000000 ] - [ -0.0002175100000000, 0.0000000000000000, 0.0022516000000000 ] - [ -0.0001271600000000, 0.0000000000000000, 0.0022518100000000 ] - [ 0.0003613000000000, 0.0024274400000000, 0.0008993400000000 ] - [ 0.0015294400000000, 0.0042370700000000, 0.0062930600000000 ] - [ 0.0005381500000000, 0.0020435700000000, 0.0012723700000000 ] - [ 0.0010363500000000, 0.0022513700000000, 0.0013183000000000 ] - [ -0.0003023800000000, 0.0000000000000000, -0.0004981500000000 ] - [ 0.0271280500000000, 0.0000000000000000, 0.0214185700000000 ] - [ -0.0001314900000000, 0.0000000000000000, -0.0003653100000000 ] - [ 0.0001785200000000, 0.0000000000000000, -0.0002907800000000 ] - [ -0.0002092300000000, 0.0008385500000000, -0.0010300100000000 ] - [ 0.0000503800000000, -0.0000599200000000, -0.0018316100000000 ] - [ -0.0002092300000000, -0.0008385500000000, -0.0010300100000000 ] - [ 0.0000503800000000, 0.0000599200000000, -0.0018316100000000 ] - [ -0.0010085800000000, -0.0020563800000000, 0.0010639400000000 ] - [ -0.0058849200000000, -0.0072525600000000, -0.0003196500000000 ] - [ -0.0008388700000000, -0.0023027200000000, 0.0010667800000000 ] - [ -0.0000177100000000, -0.0007300900000000, 0.0008638900000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000402200000000, 0.0000445100000000, 0.0005677100000000 ] - [ -0.0002602400000000, -0.0004424800000000, 0.0005388200000000 ] - [ 0.0006556600000000, -0.0016548300000000, 0.0022566300000000 ] - [ -0.0012946600000000, 0.0019422200000000, 0.0022610600000000 ] - [ 0.0001880900000000, 0.0007138200000000, -0.0007953500000000 ] - [ -0.0002747400000000, -0.0000014100000000, -0.0001642700000000 ] - [ -0.0112580500000000, 0.0207017900000000, -0.0317160300000000 ] - [ -0.0004543600000000, 0.0000170600000000, -0.0000937600000000 ] - [ -0.0112580500000000, -0.0207017900000000, -0.0317160300000000 ] - [ -0.0004543600000000, -0.0000170600000000, -0.0000937600000000 ] - [ 0.0001880900000000, -0.0007138200000000, -0.0007953500000000 ] - [ -0.0002747400000000, 0.0000014100000000, -0.0001642700000000 ] - [ 0.0006556600000000, 0.0016548300000000, 0.0022566300000000 ] - [ -0.0012946600000000, -0.0019422200000000, 0.0022610600000000 ] - [ -0.0000402200000000, -0.0000445100000000, 0.0005677100000000 ] - [ -0.0002602400000000, 0.0004424800000000, 0.0005388200000000 ] - [ -0.0009535700000000, 0.0000000000000000, -0.0014031300000000 ] - [ 0.0031734400000000, 0.0000000000000000, 0.0109546800000000 ] - [ -0.0005750500000000, 0.0000000000000000, -0.0011847700000000 ] - [ -0.0003331800000000, 0.0000000000000000, -0.0008676600000000 ] - [ -0.0051816400000000, 0.0000000000000000, 0.0086130800000000 ] - [ -0.0007298100000000, 0.0000000000000000, 0.0013020400000000 ] - [ -0.0004968600000000, 0.0000000000000000, 0.0008031400000000 ] - [ -0.0005137000000000, 0.0000000000000000, 0.0010453500000000 ] - [ 0.0005758400000000, 0.0001707900000000, -0.0011770000000000 ] - [ 0.0006389500000000, -0.0027218900000000, 0.0005288600000000 ] - [ 0.0005758400000000, -0.0001707900000000, -0.0011770000000000 ] - [ 0.0006389500000000, 0.0027218900000000, 0.0005288600000000 ] - [ -0.0012021800000000, -0.0032236700000000, -0.0015000800000000 ] - [ 0.0002118800000000, -0.0004369500000000, 0.0005943600000000 ] - [ -0.0012021800000000, 0.0032236700000000, -0.0015000800000000 ] - [ 0.0002118800000000, 0.0004369500000000, 0.0005943600000000 ] - [ 0.0021789400000000, 0.0027278300000000, 0.0053716300000000 ] - [ -0.0006356300000000, -0.0000593200000000, 0.0016263200000000 ] - [ 0.0021789400000000, -0.0027278300000000, 0.0053716300000000 ] - [ -0.0006356300000000, 0.0000593200000000, 0.0016263200000000 ] - [ -0.0014153600000000, 0.0006702500000000, -0.0015997000000000 ] - [ 0.0009536500000000, 0.0004733900000000, -0.0015513400000000 ] - [ -0.0014153600000000, -0.0006702500000000, -0.0015997000000000 ] - [ 0.0009536500000000, -0.0004733900000000, -0.0015513400000000 ] - [ -0.0007668300000000, 0.0000000000000000, -0.0012395000000000 ] - [ 0.0030825700000000, 0.0000000000000000, -0.0358003800000000 ] - [ 0.0000243200000000, 0.0000000000000000, -0.0014241900000000 ] - [ 0.0008264200000000, 0.0000000000000000, -0.0008445300000000 ] - [ 0.0005348700000000, 0.0000000000000000, -0.0068216300000000 ] - [ -0.0010073900000000, 0.0000000000000000, -0.0014329700000000 ] - [ 0.0004469700000000, 0.0000000000000000, 0.0011528600000000 ] - [ 0.0001144100000000, 0.0000000000000000, 0.0012702800000000 ] - [ 0.0032716800000000, 0.0077299400000000, -0.0207988400000000 ] - [ 0.0010174500000000, -0.0024388600000000, -0.0012510200000000 ] - [ 0.0006788400000000, -0.0021521800000000, -0.0014438500000000 ] - [ 0.0008310400000000, -0.0022699100000000, -0.0011530700000000 ] - [ 0.0011324900000000, -0.0020442100000000, 0.0013760300000000 ] - [ -0.0000589300000000, -0.0002100100000000, -0.0040025600000000 ] - [ 0.0009509400000000, -0.0024200600000000, 0.0010063600000000 ] - [ 0.0004506000000000, -0.0022155300000000, 0.0009576500000000 ] - [ -0.0059914700000000, 0.0029953500000000, -0.0037698900000000 ] - [ 0.0001554100000000, -0.0013887400000000, -0.0007031000000000 ] - [ -0.0004054400000000, -0.0033329600000000, -0.0010240600000000 ] - [ -0.0005999900000000, -0.0024969000000000, -0.0011092000000000 ] - [ 0.0320167100000000, 0.0000000000000000, 0.1466618200000000 ] - [ 0.0002172400000000, 0.0000000000000000, -0.0023082300000000 ] - [ -0.0003521000000000, 0.0000000000000000, -0.0020387500000000 ] - [ 0.0000007700000000, 0.0000000000000000, -0.0021162000000000 ] - [ -0.0004054400000000, 0.0033329600000000, -0.0010240600000000 ] - [ -0.0005999900000000, 0.0024969000000000, -0.0011092000000000 ] - [ -0.0059914700000000, -0.0029953500000000, -0.0037698900000000 ] - [ 0.0001554100000000, 0.0013887400000000, -0.0007031000000000 ] - [ 0.0006833900000000, 0.0000093000000000, 0.0021359900000000 ] - [ -0.0010473600000000, -0.0024286300000000, 0.0020255500000000 ] - [ 0.0006833900000000, -0.0000093000000000, 0.0021359900000000 ] - [ -0.0010473600000000, 0.0024286300000000, 0.0020255500000000 ] - [ 0.0019474100000000, 0.0000000000000000, -0.0053949600000000 ] - [ 0.0006610200000000, 0.0000000000000000, -0.0007641900000000 ] - [ 0.0000019500000000, 0.0000000000000000, 0.0000672700000000 ] - [ 0.0000465500000000, 0.0000000000000000, 0.0000783600000000 ] - [ 0.0003723000000000, -0.0003686800000000, 0.0029741500000000 ] - [ 0.0002372000000000, 0.0001096700000000, 0.0005532800000000 ] - [ 0.0003723000000000, 0.0003686800000000, 0.0029741500000000 ] - [ 0.0002372000000000, -0.0001096700000000, 0.0005532800000000 ] - [ 0.0032716800000000, -0.0077299400000000, -0.0207988400000000 ] - [ 0.0010174500000000, 0.0024388600000000, -0.0012510200000000 ] - [ 0.0006788400000000, 0.0021521800000000, -0.0014438500000000 ] - [ 0.0008310400000000, 0.0022699100000000, -0.0011530700000000 ] - [ -0.0006528400000000, 0.0021700800000000, 0.0012092500000000 ] - [ -0.0014641900000000, 0.0037420200000000, 0.0014077600000000 ] - [ -0.0004953500000000, 0.0023967300000000, 0.0012040600000000 ] - [ 0.0044245300000000, -0.0028400300000000, 0.0025245300000000 ] - [ -0.0003769100000000, 0.0001219500000000, -0.0004316200000000 ] - [ 0.0002431500000000, 0.0009925000000000, -0.0010695000000000 ] - [ -0.0003769100000000, -0.0001219500000000, -0.0004316200000000 ] - [ 0.0002431500000000, -0.0009925000000000, -0.0010695000000000 ] - [ 0.0005869800000000, 0.0000000000000000, 0.0047325500000000 ] - [ 0.0089924500000000, 0.0000000000000000, 0.0047381900000000 ] - [ -0.0001621200000000, 0.0000000000000000, 0.0020489400000000 ] - [ -0.0002537700000000, 0.0000000000000000, 0.0020489900000000 ] - [ 0.0011324900000000, 0.0020442100000000, 0.0013760300000000 ] - [ -0.0000589300000000, 0.0002100100000000, -0.0040025600000000 ] - [ 0.0009509400000000, 0.0024200600000000, 0.0010063600000000 ] - [ 0.0004506000000000, 0.0022155300000000, 0.0009576500000000 ] - [ 0.0003216300000000, 0.0000000000000000, 0.0001137000000000 ] - [ -0.0274019200000000, 0.0000000000000000, -0.0218921500000000 ] - [ 0.0001645900000000, 0.0000000000000000, -0.0000346000000000 ] - [ -0.0001399300000000, 0.0000000000000000, -0.0001035000000000 ] - [ 0.0006091800000000, -0.0008429300000000, -0.0032737900000000 ] - [ 0.0003205000000000, 0.0000559200000000, -0.0024719300000000 ] - [ 0.0006091800000000, 0.0008429300000000, -0.0032737900000000 ] - [ 0.0003205000000000, -0.0000559200000000, -0.0024719300000000 ] - [ -0.0004953500000000, -0.0023967300000000, 0.0012040600000000 ] - [ 0.0044245300000000, 0.0028400300000000, 0.0025245300000000 ] - [ -0.0006528400000000, -0.0021700800000000, 0.0012092500000000 ] - [ -0.0014641900000000, -0.0037420200000000, 0.0014077600000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015382100000000, 0.0011279800000000, 0.0001035700000000 ] - [ -0.0014390700000000, -0.0002307600000000, 0.0001121900000000 ] - [ 0.0150241700000000, -0.0053170300000000, 0.0016480600000000 ] - [ -0.0022101300000000, 0.0004734000000000, 0.0003336300000000 ] - [ 0.0004521300000000, -0.0010220300000000, 0.0004014400000000 ] - [ -0.0008283200000000, 0.0004677200000000, -0.0001286100000000 ] - [ -0.0043509500000000, 0.0016307500000000, 0.0048579500000000 ] - [ -0.0022741500000000, -0.0013661500000000, -0.0004633800000000 ] - [ -0.0043509500000000, -0.0016307500000000, 0.0048579500000000 ] - [ -0.0022741500000000, 0.0013661500000000, -0.0004633800000000 ] - [ 0.0004521300000000, 0.0010220300000000, 0.0004014400000000 ] - [ -0.0008283200000000, -0.0004677200000000, -0.0001286100000000 ] - [ 0.0150241700000000, 0.0053170300000000, 0.0016480600000000 ] - [ -0.0022101300000000, -0.0004734000000000, 0.0003336300000000 ] - [ 0.0015382100000000, -0.0011279800000000, 0.0001035700000000 ] - [ -0.0014390700000000, 0.0002307600000000, 0.0001121900000000 ] - [ -0.0037336400000000, 0.0000000000000000, -0.0067686400000000 ] - [ -0.0021893600000000, 0.0000000000000000, -0.0024846900000000 ] - [ -0.0004770900000000, 0.0000000000000000, -0.0010417000000000 ] - [ -0.0006936700000000, 0.0000000000000000, -0.0011475700000000 ] - [ 0.1005105200000000, 0.0000000000000000, -0.0869140500000000 ] - [ -0.0015724400000000, 0.0000000000000000, 0.0016543000000000 ] - [ 0.0006017600000000, 0.0000000000000000, -0.0002907500000000 ] - [ -0.0010396200000000, 0.0000000000000000, 0.0016801200000000 ] - [ 0.0002461700000000, 0.0014499200000000, -0.0005586700000000 ] - [ -0.0001745600000000, -0.0012876600000000, -0.0001737100000000 ] - [ 0.0002461700000000, -0.0014499200000000, -0.0005586700000000 ] - [ -0.0001745600000000, 0.0012876600000000, -0.0001737100000000 ] - [ 0.0020204400000000, 0.0008308700000000, 0.0027540000000000 ] - [ -0.0002018800000000, 0.0001612000000000, 0.0003623600000000 ] - [ 0.0020204400000000, -0.0008308700000000, 0.0027540000000000 ] - [ -0.0002018800000000, -0.0001612000000000, 0.0003623600000000 ] - [ -0.0003326800000000, -0.0062651200000000, -0.0010736400000000 ] - [ -0.0029413100000000, 0.0009558600000000, 0.0014752500000000 ] - [ -0.0003326800000000, 0.0062651200000000, -0.0010736400000000 ] - [ -0.0029413100000000, -0.0009558600000000, 0.0014752500000000 ] - [ 0.0037010200000000, 0.0029837400000000, -0.0035536000000000 ] - [ -0.0025487000000000, -0.0003422600000000, -0.0018338000000000 ] - [ 0.0037010200000000, -0.0029837400000000, -0.0035536000000000 ] - [ -0.0025487000000000, 0.0003422600000000, -0.0018338000000000 ] - [ -0.0064890400000000, 0.0000000000000000, 0.0005114600000000 ] - [ -0.0014939700000000, 0.0000000000000000, -0.0036402100000000 ] - [ -0.0002333900000000, 0.0000000000000000, -0.0014706100000000 ] - [ 0.0002240400000000, 0.0000000000000000, -0.0018703600000000 ] - [ 0.0085807400000000, 0.0000000000000000, 0.0069595700000000 ] - [ -0.0028705500000000, 0.0000000000000000, 0.0008169900000000 ] - [ 0.0021716500000000, 0.0000000000000000, 0.0014598700000000 ] - [ -0.0012783900000000, 0.0000000000000000, 0.0013453300000000 ] - [ 0.0089406100000000, -0.0217171400000000, -0.0295238400000000 ] - [ 0.0019160000000000, -0.0022056000000000, -0.0013648000000000 ] - [ -0.0004961400000000, -0.0015391600000000, -0.0013010900000000 ] - [ 0.0015271700000000, -0.0026728500000000, -0.0009873900000000 ] - [ 0.0157949900000000, 0.0056436800000000, 0.0075697400000000 ] - [ 0.0020111000000000, -0.0029368800000000, 0.0014407300000000 ] - [ 0.0004690100000000, -0.0024018900000000, 0.0011216100000000 ] - [ 0.0014472200000000, -0.0022401400000000, 0.0012179500000000 ] - [ -0.0042787000000000, -0.0041583400000000, -0.0020780900000000 ] - [ 0.0005868100000000, -0.0019710200000000, -0.0010655100000000 ] - [ -0.0020269900000000, -0.0025077400000000, -0.0016099100000000 ] - [ 0.0000053700000000, -0.0019443000000000, -0.0009850100000000 ] - [ -0.0028089300000000, 0.0000000000000000, -0.0040731600000000 ] - [ 0.0020863100000000, 0.0000000000000000, -0.0027975400000000 ] - [ -0.0012225800000000, 0.0000000000000000, -0.0021313800000000 ] - [ 0.0007404900000000, 0.0000000000000000, -0.0021804500000000 ] - [ -0.0020269900000000, 0.0025077400000000, -0.0016099100000000 ] - [ 0.0000053700000000, 0.0019443000000000, -0.0009850100000000 ] - [ -0.0042787000000000, 0.0041583400000000, -0.0020780900000000 ] - [ 0.0005868100000000, 0.0019710200000000, -0.0010655100000000 ] - [ 0.0006044800000000, -0.0012552900000000, 0.0025133300000000 ] - [ 0.0020241200000000, 0.0017178800000000, 0.0018880200000000 ] - [ 0.0006044800000000, 0.0012552900000000, 0.0025133300000000 ] - [ 0.0020241200000000, -0.0017178800000000, 0.0018880200000000 ] - [ -0.1847174800000000, 0.0000000000000000, 0.1595463700000000 ] - [ 0.0017936900000000, 0.0000000000000000, -0.0004507900000000 ] - [ -0.0011653700000000, 0.0000000000000000, 0.0008995800000000 ] - [ 0.0008880400000000, 0.0000000000000000, -0.0002425600000000 ] - [ -0.0014855000000000, 0.0010495600000000, -0.0022394800000000 ] - [ 0.0009988900000000, -0.0002158600000000, 0.0006367000000000 ] - [ -0.0014855000000000, -0.0010495600000000, -0.0022394800000000 ] - [ 0.0009988900000000, 0.0002158600000000, 0.0006367000000000 ] - [ 0.0089406100000000, 0.0217171400000000, -0.0295238400000000 ] - [ 0.0019160000000000, 0.0022056000000000, -0.0013648000000000 ] - [ -0.0004961400000000, 0.0015391600000000, -0.0013010900000000 ] - [ 0.0015271700000000, 0.0026728500000000, -0.0009873900000000 ] - [ -0.0003646900000000, 0.0011581600000000, 0.0008514300000000 ] - [ -0.0006675700000000, 0.0029506100000000, 0.0010701500000000 ] - [ -0.0000952700000000, 0.0037215300000000, 0.0004650600000000 ] - [ 0.0003900600000000, 0.0004228200000000, 0.0017445800000000 ] - [ -0.0003936700000000, -0.0018036700000000, -0.0006391100000000 ] - [ 0.0011081000000000, 0.0003620400000000, -0.0006575200000000 ] - [ -0.0003936700000000, 0.0018036700000000, -0.0006391100000000 ] - [ 0.0011081000000000, -0.0003620400000000, -0.0006575200000000 ] - [ 0.0228086000000000, 0.0000000000000000, -0.0252981900000000 ] - [ 0.0034169800000000, 0.0000000000000000, 0.0024626300000000 ] - [ -0.0009129400000000, 0.0000000000000000, 0.0019906600000000 ] - [ 0.0006669200000000, 0.0000000000000000, 0.0022974900000000 ] - [ 0.0157949900000000, -0.0056436800000000, 0.0075697400000000 ] - [ 0.0020111000000000, 0.0029368800000000, 0.0014407300000000 ] - [ 0.0004690100000000, 0.0024018900000000, 0.0011216100000000 ] - [ 0.0014472200000000, 0.0022401400000000, 0.0012179500000000 ] - [ 0.0023321300000000, 0.0000000000000000, 0.0040376200000000 ] - [ 0.0023385200000000, 0.0000000000000000, 0.0000556200000000 ] - [ 0.0001380900000000, 0.0000000000000000, -0.0001193700000000 ] - [ 0.0001408500000000, 0.0000000000000000, -0.0001624500000000 ] - [ -0.0038901700000000, -0.0024661700000000, -0.0017568100000000 ] - [ 0.0019239600000000, 0.0000975000000000, -0.0018903800000000 ] - [ -0.0038901700000000, 0.0024661700000000, -0.0017568100000000 ] - [ 0.0019239600000000, -0.0000975000000000, -0.0018903800000000 ] - [ -0.0000952700000000, -0.0037215300000000, 0.0004650600000000 ] - [ 0.0003900600000000, -0.0004228200000000, 0.0017445800000000 ] - [ -0.0003646900000000, -0.0011581600000000, 0.0008514300000000 ] - [ -0.0006675700000000, -0.0029506100000000, 0.0010701500000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015241700000000, -0.0011401100000000, -0.0001182700000000 ] - [ 0.0014378800000000, 0.0002322000000000, -0.0001127100000000 ] - [ -0.0144899400000000, 0.0060247200000000, -0.0021142500000000 ] - [ 0.0022106400000000, -0.0004766000000000, -0.0003363500000000 ] - [ -0.0004540900000000, 0.0010201600000000, -0.0003993400000000 ] - [ 0.0008305900000000, -0.0004649900000000, 0.0001273500000000 ] - [ 0.0043413100000000, -0.0016247700000000, -0.0048239800000000 ] - [ 0.0022718300000000, 0.0013648800000000, 0.0004589200000000 ] - [ 0.0043413100000000, 0.0016247700000000, -0.0048239800000000 ] - [ 0.0022718300000000, -0.0013648800000000, 0.0004589200000000 ] - [ -0.0004540900000000, -0.0010201600000000, -0.0003993400000000 ] - [ 0.0008305900000000, 0.0004649900000000, 0.0001273500000000 ] - [ -0.0144899400000000, -0.0060247200000000, -0.0021142500000000 ] - [ 0.0022106400000000, 0.0004766000000000, -0.0003363500000000 ] - [ -0.0015241700000000, 0.0011401100000000, -0.0001182700000000 ] - [ 0.0014378800000000, -0.0002322000000000, -0.0001127100000000 ] - [ 0.0028530100000000, 0.0000000000000000, 0.0048130700000000 ] - [ 0.0012769500000000, 0.0000000000000000, 0.0005278500000000 ] - [ -0.0004307400000000, 0.0000000000000000, -0.0009009400000000 ] - [ -0.0002177400000000, 0.0000000000000000, -0.0008018300000000 ] - [ -0.1028967000000000, 0.0000000000000000, 0.0933497500000000 ] - [ 0.0006609100000000, 0.0000000000000000, 0.0002926900000000 ] - [ -0.0015166000000000, 0.0000000000000000, 0.0022458500000000 ] - [ 0.0001297900000000, 0.0000000000000000, 0.0002676600000000 ] - [ 0.0006677300000000, -0.0014477200000000, -0.0013937600000000 ] - [ 0.0010846200000000, 0.0012959700000000, -0.0017767200000000 ] - [ 0.0006677300000000, 0.0014477200000000, -0.0013937600000000 ] - [ 0.0010846200000000, -0.0012959700000000, -0.0017767200000000 ] - [ -0.0011206900000000, -0.0008448400000000, -0.0008109000000000 ] - [ 0.0011115100000000, -0.0001603000000000, 0.0015844900000000 ] - [ -0.0011206900000000, 0.0008448400000000, -0.0008109000000000 ] - [ 0.0011115100000000, 0.0001603000000000, 0.0015844900000000 ] - [ -0.0001923400000000, 0.0062724200000000, 0.0039963600000000 ] - [ 0.0024329400000000, -0.0009502400000000, 0.0014603400000000 ] - [ -0.0001923400000000, -0.0062724200000000, 0.0039963600000000 ] - [ 0.0024329400000000, 0.0009502400000000, 0.0014603400000000 ] - [ -0.0041796800000000, -0.0029778600000000, 0.0006324500000000 ] - [ 0.0020413400000000, 0.0003430400000000, -0.0011037000000000 ] - [ -0.0041796800000000, 0.0029778600000000, 0.0006324500000000 ] - [ 0.0020413400000000, -0.0003430400000000, -0.0011037000000000 ] - [ 0.0069904200000000, 0.0000000000000000, -0.0034488200000000 ] - [ 0.0019857400000000, 0.0000000000000000, 0.0007199900000000 ] - [ 0.0007402700000000, 0.0000000000000000, -0.0014647000000000 ] - [ 0.0002733900000000, 0.0000000000000000, -0.0010661800000000 ] - [ -0.0080649200000000, 0.0000000000000000, -0.0040368900000000 ] - [ 0.0033749500000000, 0.0000000000000000, 0.0021226800000000 ] - [ -0.0016675800000000, 0.0000000000000000, 0.0014734900000000 ] - [ 0.0017800600000000, 0.0000000000000000, 0.0015912900000000 ] - [ -0.0072625800000000, 0.0173520300000000, 0.0274858000000000 ] - [ -0.0004252900000000, -0.0022547700000000, -0.0009085200000000 ] - [ 0.0019902000000000, -0.0029253500000000, -0.0009744200000000 ] - [ -0.0000374800000000, -0.0017897800000000, -0.0012851100000000 ] - [ -0.0140610000000000, -0.0099547300000000, -0.0051909900000000 ] - [ -0.0005193400000000, -0.0015257400000000, 0.0008370000000000 ] - [ 0.0010125700000000, -0.0020563900000000, 0.0011485800000000 ] - [ 0.0000438100000000, -0.0022221800000000, 0.0010570200000000 ] - [ 0.0027904600000000, -0.0002751100000000, -0.0001575700000000 ] - [ -0.0020775200000000, -0.0024927800000000, -0.0012105200000000 ] - [ 0.0005388600000000, -0.0019576700000000, -0.0006606000000000 ] - [ -0.0014946600000000, -0.0025170300000000, -0.0012905000000000 ] - [ 0.0024384500000000, 0.0000000000000000, -0.0002464100000000 ] - [ -0.0024642600000000, 0.0000000000000000, -0.0014997600000000 ] - [ 0.0008466700000000, 0.0000000000000000, -0.0021705500000000 ] - [ -0.0011195800000000, 0.0000000000000000, -0.0021202700000000 ] - [ 0.0005388600000000, 0.0019576700000000, -0.0006606000000000 ] - [ -0.0014946600000000, 0.0025170300000000, -0.0012905000000000 ] - [ 0.0027904600000000, 0.0002751100000000, -0.0001575700000000 ] - [ -0.0020775200000000, 0.0024927800000000, -0.0012105200000000 ] - [ -0.0002266000000000, 0.0012485100000000, 0.0017927900000000 ] - [ -0.0016374900000000, -0.0017091100000000, 0.0024112400000000 ] - [ -0.0002266000000000, -0.0012485100000000, 0.0017927900000000 ] - [ -0.0016374900000000, 0.0017091100000000, 0.0024112400000000 ] - [ 0.1840713600000000, 0.0000000000000000, -0.1631091400000000 ] - [ -0.0017587400000000, 0.0000000000000000, 0.0008505800000000 ] - [ 0.0012029100000000, 0.0000000000000000, -0.0005027400000000 ] - [ -0.0008522900000000, 0.0000000000000000, 0.0006405900000000 ] - [ 0.0014574300000000, -0.0010514900000000, 0.0026492600000000 ] - [ -0.0010335100000000, 0.0002152200000000, -0.0002386000000000 ] - [ 0.0014574300000000, 0.0010514900000000, 0.0026492600000000 ] - [ -0.0010335100000000, -0.0002152200000000, -0.0002386000000000 ] - [ -0.0072625800000000, -0.0173520300000000, 0.0274858000000000 ] - [ -0.0004252900000000, 0.0022547700000000, -0.0009085200000000 ] - [ 0.0019902000000000, 0.0029253500000000, -0.0009744200000000 ] - [ -0.0000374800000000, 0.0017897800000000, -0.0012851100000000 ] - [ -0.0011265800000000, 0.0033027100000000, 0.0014239500000000 ] - [ -0.0008187500000000, 0.0015062800000000, 0.0012030300000000 ] - [ -0.0013949700000000, 0.0007495000000000, 0.0018085400000000 ] - [ -0.0018841700000000, 0.0040546800000000, 0.0005183000000000 ] - [ 0.0003497900000000, 0.0018025300000000, 0.0002449400000000 ] - [ -0.0011431600000000, -0.0003643800000000, 0.0002597100000000 ] - [ 0.0003497900000000, -0.0018025300000000, 0.0002449400000000 ] - [ -0.0011431600000000, 0.0003643800000000, 0.0002597100000000 ] - [ -0.0229420900000000, 0.0000000000000000, 0.0292331000000000 ] - [ -0.0038124300000000, 0.0000000000000000, 0.0018396800000000 ] - [ 0.0005310300000000, 0.0000000000000000, 0.0023107500000000 ] - [ -0.0010427700000000, 0.0000000000000000, 0.0020030900000000 ] - [ -0.0140610000000000, 0.0099547300000000, -0.0051909900000000 ] - [ -0.0005193400000000, 0.0015257400000000, 0.0008370000000000 ] - [ 0.0010125700000000, 0.0020563900000000, 0.0011485800000000 ] - [ 0.0000438100000000, 0.0022221800000000, 0.0010570200000000 ] - [ -0.0022954400000000, 0.0000000000000000, -0.0044221400000000 ] - [ -0.0022880900000000, 0.0000000000000000, -0.0004571000000000 ] - [ -0.0001068800000000, 0.0000000000000000, -0.0002835500000000 ] - [ -0.0001038900000000, 0.0000000000000000, -0.0002352600000000 ] - [ 0.0042466900000000, 0.0025532400000000, -0.0025421600000000 ] - [ -0.0015437800000000, -0.0000975400000000, -0.0024089800000000 ] - [ 0.0042466900000000, -0.0025532400000000, -0.0025421600000000 ] - [ -0.0015437800000000, 0.0000975400000000, -0.0024089800000000 ] - [ -0.0013949700000000, -0.0007495000000000, 0.0018085400000000 ] - [ -0.0018841700000000, -0.0040546800000000, 0.0005183000000000 ] - [ -0.0011265800000000, -0.0033027100000000, 0.0014239500000000 ] - [ -0.0008187500000000, -0.0015062800000000, 0.0012030300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018178700000000, -0.0043812400000000, -0.0022588000000000 ] - [ -0.0002163600000000, -0.0004935700000000, -0.0001293800000000 ] - [ -0.0045398200000000, 0.0153676900000000, 0.0055033300000000 ] - [ 0.0001972800000000, 0.0004909000000000, 0.0001286400000000 ] - [ -0.0007159400000000, -0.0021406300000000, 0.0004931200000000 ] - [ 0.0003261200000000, -0.0007607400000000, 0.0001432000000000 ] - [ 0.0045580000000000, 0.0017001700000000, -0.0047079500000000 ] - [ -0.0003289900000000, 0.0007681600000000, -0.0002953800000000 ] - [ -0.0045972900000000, 0.0016851500000000, 0.0047695700000000 ] - [ 0.0003249000000000, 0.0007681600000000, 0.0002971200000000 ] - [ 0.0007225000000000, -0.0021344100000000, -0.0004924400000000 ] - [ -0.0003311700000000, -0.0007588100000000, -0.0001432100000000 ] - [ 0.0053430600000000, 0.0145704700000000, -0.0060564600000000 ] - [ -0.0002036700000000, 0.0004888900000000, -0.0001294000000000 ] - [ -0.0018270500000000, -0.0043944100000000, 0.0022774100000000 ] - [ 0.0002124300000000, -0.0004922800000000, 0.0001289300000000 ] - [ -0.0004471600000000, 0.0100615800000000, -0.0009748700000000 ] - [ -0.0004619100000000, 0.0012588100000000, -0.0009801900000000 ] - [ -0.0004554100000000, -0.0028400400000000, -0.0009761600000000 ] - [ -0.0004552100000000, -0.0011999200000000, -0.0009739900000000 ] - [ 0.0000164600000000, 0.0625248000000000, 0.0002869600000000 ] - [ -0.0004562600000000, 0.0007562500000000, 0.0009743500000000 ] - [ -0.0004499700000000, -0.0034123900000000, 0.0009681200000000 ] - [ -0.0004561200000000, -0.0007134600000000, 0.0009745000000000 ] - [ 0.0014900000000000, 0.0001287800000000, -0.0022435300000000 ] - [ 0.0003457600000000, 0.0000848000000000, -0.0013801700000000 ] - [ -0.0005836100000000, 0.0001282200000000, 0.0003001300000000 ] - [ 0.0005632300000000, 0.0000886200000000, -0.0005661100000000 ] - [ -0.0003093100000000, -0.0031310200000000, 0.0014347600000000 ] - [ 0.0005753700000000, -0.0000049300000000, 0.0011712200000000 ] - [ 0.0012334300000000, -0.0031393000000000, 0.0005250000000000 ] - [ 0.0003331000000000, -0.0000042900000000, 0.0007743500000000 ] - [ -0.0062980200000000, -0.0053538400000000, 0.0010285800000000 ] - [ 0.0007807900000000, -0.0002421400000000, 0.0012911700000000 ] - [ 0.0058274200000000, -0.0053224400000000, 0.0018604500000000 ] - [ -0.0012885700000000, -0.0002414900000000, 0.0016435000000000 ] - [ 0.0031486800000000, -0.0018857200000000, 0.0020847100000000 ] - [ -0.0012720200000000, 0.0000340300000000, -0.0015983900000000 ] - [ -0.0036558300000000, -0.0018741600000000, -0.0050430200000000 ] - [ 0.0007618400000000, 0.0000365800000000, -0.0013396000000000 ] - [ 0.0002470800000000, 0.0008406000000000, -0.0014668000000000 ] - [ 0.0002584300000000, 0.0014035200000000, -0.0014661500000000 ] - [ 0.0002480800000000, -0.0008413900000000, -0.0014671700000000 ] - [ 0.0002530000000000, -0.0010688700000000, -0.0014693300000000 ] - [ 0.0002567400000000, 0.0043094000000000, 0.0014850000000000 ] - [ 0.0002465700000000, 0.0003547300000000, 0.0014677400000000 ] - [ 0.0002537100000000, -0.0020905700000000, 0.0014696100000000 ] - [ 0.0002486500000000, -0.0003609500000000, 0.0014679800000000 ] - [ -0.0211782200000000, 0.0047901800000000, 0.0308702200000000 ] - [ 0.0009521900000000, -0.0028191200000000, -0.0011599600000000 ] - [ 0.0005172200000000, 0.0002963800000000, -0.0013472700000000 ] - [ 0.0005520700000000, -0.0016053200000000, -0.0011471000000000 ] - [ 0.0113273000000000, -0.0040541500000000, 0.0045672200000000 ] - [ 0.0004579200000000, -0.0030202500000000, 0.0013282700000000 ] - [ -0.0008817600000000, 0.0004491300000000, 0.0007090500000000 ] - [ 0.0010306000000000, -0.0014249200000000, 0.0010068200000000 ] - [ -0.0015158300000000, 0.0013003400000000, 0.0065986300000000 ] - [ -0.0007748800000000, -0.0024351100000000, -0.0010921100000000 ] - [ -0.0002130900000000, -0.0000273100000000, -0.0016585100000000 ] - [ -0.0007036600000000, -0.0020175400000000, -0.0011870300000000 ] - [ -0.0001926400000000, -0.0032346600000000, -0.0021558600000000 ] - [ -0.0001861700000000, -0.0003007100000000, -0.0021519100000000 ] - [ -0.0001920300000000, 0.0011204900000000, -0.0021498800000000 ] - [ -0.0001866700000000, 0.0003361300000000, -0.0021510500000000 ] - [ -0.0012834600000000, 0.0044350100000000, -0.0006248800000000 ] - [ -0.0007840400000000, 0.0024479000000000, -0.0010889000000000 ] - [ 0.0000302400000000, 0.0057922200000000, -0.0089533000000000 ] - [ -0.0007113300000000, 0.0020290700000000, -0.0011842500000000 ] - [ -0.0010567600000000, 0.0002249700000000, 0.0020293300000000 ] - [ 0.0024948900000000, 0.0014675200000000, 0.0011591000000000 ] - [ 0.0014358300000000, 0.0002239900000000, 0.0022689900000000 ] - [ -0.0021075200000000, 0.0014513000000000, 0.0031447300000000 ] - [ -0.0012787100000000, -0.1319739400000000, 0.0013026300000000 ] - [ 0.0000198100000000, -0.0003261200000000, 0.0002000100000000 ] - [ 0.0000121000000000, 0.0031795700000000, 0.0002024200000000 ] - [ 0.0000184600000000, 0.0003202400000000, 0.0001999000000000 ] - [ 0.0010282000000000, 0.0014839700000000, -0.0000601900000000 ] - [ -0.0002312100000000, -0.0000096700000000, -0.0000557100000000 ] - [ -0.0010727900000000, 0.0014807500000000, 0.0004431000000000 ] - [ 0.0002002000000000, -0.0000097700000000, 0.0004564400000000 ] - [ 0.0225523800000000, 0.0093667100000000, -0.0329489000000000 ] - [ 0.0005402200000000, 0.0016459200000000, -0.0011152300000000 ] - [ 0.0009642800000000, 0.0047592600000000, -0.0009233400000000 ] - [ 0.0009403900000000, 0.0028592000000000, -0.0011284000000000 ] - [ -0.0012597500000000, 0.0029149600000000, 0.0013200500000000 ] - [ -0.0006008200000000, 0.0027521500000000, 0.0007181200000000 ] - [ -0.0003305800000000, 0.0014146900000000, 0.0010162800000000 ] - [ -0.0008077000000000, 0.0015086900000000, 0.0016942700000000 ] - [ -0.0018159200000000, 0.0004077700000000, 0.0014118500000000 ] - [ 0.0003479500000000, -0.0000158200000000, 0.0000730700000000 ] - [ 0.0017898100000000, 0.0004090000000000, -0.0018195000000000 ] - [ -0.0003794200000000, -0.0000168700000000, -0.0004753100000000 ] - [ -0.0001631800000000, -0.0054130100000000, 0.0021352400000000 ] - [ -0.0001844400000000, -0.0002168800000000, 0.0021507200000000 ] - [ -0.0001876400000000, 0.0012722100000000, 0.0021476900000000 ] - [ -0.0001879900000000, 0.0002767200000000, 0.0021503000000000 ] - [ -0.0097976100000000, 0.0004322900000000, -0.0022768400000000 ] - [ 0.0010373900000000, 0.0014492700000000, 0.0009504200000000 ] - [ 0.0023833600000000, 0.0049197800000000, 0.0015729800000000 ] - [ 0.0004609800000000, 0.0030390300000000, 0.0012685100000000 ] - [ 0.0000174600000000, -0.0022320300000000, -0.0001978800000000 ] - [ 0.0000253500000000, -0.0022318900000000, -0.0002018800000000 ] - [ 0.0000190800000000, 0.0009293000000000, -0.0001977800000000 ] - [ 0.0000162200000000, 0.0009292500000000, -0.0002004500000000 ] - [ -0.0029197300000000, 0.0148609200000000, -0.0025461000000000 ] - [ 0.0000576600000000, -0.0000102000000000, -0.0020399500000000 ] - [ 0.0033410800000000, 0.0151280800000000, -0.0017341100000000 ] - [ 0.0003253600000000, -0.0000110800000000, -0.0022590800000000 ] - [ -0.0011551800000000, -0.0030514200000000, 0.0012549000000000 ] - [ -0.0006800400000000, -0.0029512300000000, 0.0005807700000000 ] - [ -0.0002267100000000, -0.0015473500000000, 0.0009527900000000 ] - [ -0.0008893700000000, -0.0017152500000000, 0.0015569000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006746100000000, -0.0008969500000000, 0.0009587200000000 ] - [ 0.0006571800000000, -0.0000525800000000, 0.0002816200000000 ] - [ 0.0028680300000000, 0.0083139800000000, 0.0128933900000000 ] - [ 0.0007793700000000, 0.0008578400000000, 0.0009916500000000 ] - [ -0.0008000900000000, 0.0006410400000000, -0.0013222300000000 ] - [ 0.0003030400000000, -0.0001202000000000, -0.0003572200000000 ] - [ 0.0053452900000000, -0.0019322500000000, -0.0107894300000000 ] - [ 0.0006238300000000, 0.0004274300000000, -0.0009139800000000 ] - [ 0.0053452900000000, 0.0019322500000000, -0.0107894300000000 ] - [ 0.0006238300000000, -0.0004274300000000, -0.0009139800000000 ] - [ -0.0008000900000000, -0.0006410400000000, -0.0013222300000000 ] - [ 0.0003030400000000, 0.0001202000000000, -0.0003572200000000 ] - [ 0.0028680300000000, -0.0083139800000000, 0.0128933900000000 ] - [ 0.0007793700000000, -0.0008578400000000, 0.0009916500000000 ] - [ -0.0006746100000000, 0.0008969500000000, 0.0009587200000000 ] - [ 0.0006571800000000, 0.0000525800000000, 0.0002816200000000 ] - [ -0.0010672100000000, 0.0000000000000000, -0.0014353500000000 ] - [ 0.0018228500000000, 0.0000000000000000, 0.0018538800000000 ] - [ -0.0005623700000000, 0.0000000000000000, -0.0010845700000000 ] - [ -0.0002526000000000, 0.0000000000000000, -0.0008051600000000 ] - [ -0.0939935400000000, 0.0000000000000000, 0.1894597700000000 ] - [ -0.0003037700000000, 0.0000000000000000, 0.0011840500000000 ] - [ -0.0012124300000000, 0.0000000000000000, 0.0017651900000000 ] - [ -0.0001943600000000, 0.0000000000000000, 0.0006928000000000 ] - [ 0.0008965000000000, -0.0013894400000000, -0.0015048400000000 ] - [ 0.0004527700000000, -0.0008291000000000, -0.0006663200000000 ] - [ 0.0008965000000000, 0.0013894400000000, -0.0015048400000000 ] - [ 0.0004527700000000, 0.0008291000000000, -0.0006663200000000 ] - [ -0.0031532500000000, -0.0060902400000000, -0.0014449200000000 ] - [ 0.0006820400000000, -0.0004865100000000, 0.0010932500000000 ] - [ -0.0031532500000000, 0.0060902400000000, -0.0014449200000000 ] - [ 0.0006820400000000, 0.0004865100000000, 0.0010932500000000 ] - [ 0.0002534700000000, 0.0055003800000000, 0.0077111400000000 ] - [ 0.0003354900000000, -0.0002437400000000, 0.0018483200000000 ] - [ 0.0002534700000000, -0.0055003800000000, 0.0077111400000000 ] - [ 0.0003354900000000, 0.0002437400000000, 0.0018483200000000 ] - [ -0.0028995500000000, 0.0010523000000000, -0.0017606100000000 ] - [ 0.0015960600000000, 0.0001545000000000, -0.0013137500000000 ] - [ -0.0028995500000000, -0.0010523000000000, -0.0017606100000000 ] - [ 0.0015960600000000, -0.0001545000000000, -0.0013137500000000 ] - [ 0.0066172500000000, 0.0000000000000000, -0.0026763500000000 ] - [ -0.0036224800000000, 0.0000000000000000, -0.0040526000000000 ] - [ 0.0006954800000000, 0.0000000000000000, -0.0013431600000000 ] - [ 0.0002313400000000, 0.0000000000000000, -0.0006239600000000 ] - [ -0.0034170800000000, 0.0000000000000000, -0.0089420000000000 ] - [ 0.0012110200000000, 0.0000000000000000, 0.0005594900000000 ] - [ -0.0003180100000000, 0.0000000000000000, 0.0006538700000000 ] - [ 0.0010171600000000, 0.0000000000000000, 0.0013895700000000 ] - [ -0.0285362700000000, 0.0278840900000000, 0.0299747100000000 ] - [ 0.0005204000000000, -0.0023983600000000, -0.0011097000000000 ] - [ 0.0014437400000000, -0.0026489000000000, -0.0010853500000000 ] - [ 0.0004156100000000, -0.0020864100000000, -0.0011845800000000 ] - [ 0.0036746700000000, -0.0019550600000000, -0.0014228500000000 ] - [ -0.0002595300000000, -0.0016238800000000, 0.0000423500000000 ] - [ 0.0008947700000000, -0.0022507400000000, 0.0008370500000000 ] - [ 0.0001850300000000, -0.0022208500000000, 0.0009990900000000 ] - [ 0.0007202400000000, 0.0086486500000000, 0.0103061500000000 ] - [ -0.0011997300000000, -0.0018058300000000, -0.0009344300000000 ] - [ -0.0000602400000000, -0.0042608900000000, -0.0014044400000000 ] - [ -0.0010939300000000, -0.0025686700000000, -0.0012516700000000 ] - [ 0.0009879200000000, 0.0000000000000000, 0.0034495100000000 ] - [ -0.0010445000000000, 0.0000000000000000, -0.0011842200000000 ] - [ 0.0004895000000000, 0.0000000000000000, -0.0020220300000000 ] - [ -0.0006608800000000, 0.0000000000000000, -0.0020284800000000 ] - [ -0.0000602400000000, 0.0042608900000000, -0.0014044400000000 ] - [ -0.0010939300000000, 0.0025686700000000, -0.0012516700000000 ] - [ 0.0007202400000000, -0.0086486500000000, 0.0103061500000000 ] - [ -0.0011997300000000, 0.0018058300000000, -0.0009344300000000 ] - [ 0.0006236500000000, 0.0002580000000000, 0.0023792700000000 ] - [ -0.0024998800000000, -0.0031660100000000, 0.0030128100000000 ] - [ 0.0006236500000000, -0.0002580000000000, 0.0023792700000000 ] - [ -0.0024998800000000, 0.0031660100000000, 0.0030128100000000 ] - [ 0.1656424700000000, 0.0000000000000000, -0.3020800700000000 ] - [ -0.0006356100000000, 0.0000000000000000, -0.0003765000000000 ] - [ 0.0007233900000000, 0.0000000000000000, -0.0005129500000000 ] - [ -0.0004266800000000, 0.0000000000000000, 0.0003070300000000 ] - [ 0.0024280500000000, 0.0002454900000000, 0.0046308400000000 ] - [ -0.0004577400000000, 0.0002561000000000, 0.0003170700000000 ] - [ 0.0024280500000000, -0.0002454900000000, 0.0046308400000000 ] - [ -0.0004577400000000, -0.0002561000000000, 0.0003170700000000 ] - [ -0.0285362700000000, -0.0278840900000000, 0.0299747100000000 ] - [ 0.0005204000000000, 0.0023983600000000, -0.0011097000000000 ] - [ 0.0014437400000000, 0.0026489000000000, -0.0010853500000000 ] - [ 0.0004156100000000, 0.0020864100000000, -0.0011845800000000 ] - [ -0.0010458400000000, 0.0031060500000000, 0.0015833800000000 ] - [ -0.0008819500000000, 0.0026379600000000, 0.0012882700000000 ] - [ -0.0015543800000000, 0.0009937700000000, 0.0021130700000000 ] - [ -0.0004315000000000, 0.0011742800000000, 0.0025630700000000 ] - [ -0.0004608000000000, 0.0016195600000000, -0.0004988800000000 ] - [ -0.0004784600000000, 0.0002751300000000, -0.0004166400000000 ] - [ -0.0004608000000000, -0.0016195600000000, -0.0004988800000000 ] - [ -0.0004784600000000, -0.0002751300000000, -0.0004166400000000 ] - [ -0.0298034900000000, 0.0000000000000000, 0.0237444000000000 ] - [ 0.0018639900000000, 0.0000000000000000, 0.0018432400000000 ] - [ -0.0000356800000000, 0.0000000000000000, 0.0020581100000000 ] - [ -0.0006147100000000, 0.0000000000000000, 0.0019847900000000 ] - [ 0.0036746700000000, 0.0019550600000000, -0.0014228500000000 ] - [ -0.0002595300000000, 0.0016238800000000, 0.0000423500000000 ] - [ 0.0008947700000000, 0.0022507400000000, 0.0008370500000000 ] - [ 0.0001850300000000, 0.0022208500000000, 0.0009990900000000 ] - [ -0.0002477500000000, 0.0000000000000000, 0.0001876300000000 ] - [ -0.0042260900000000, 0.0000000000000000, 0.0002063600000000 ] - [ -0.0000206100000000, 0.0000000000000000, -0.0000898100000000 ] - [ -0.0000645300000000, 0.0000000000000000, -0.0000874300000000 ] - [ 0.0020162800000000, 0.0009200600000000, -0.0049339700000000 ] - [ -0.0005167300000000, 0.0000463100000000, -0.0025069000000000 ] - [ 0.0020162800000000, -0.0009200600000000, -0.0049339700000000 ] - [ -0.0005167300000000, -0.0000463100000000, -0.0025069000000000 ] - [ -0.0015543800000000, -0.0009937700000000, 0.0021130700000000 ] - [ -0.0004315000000000, -0.0011742800000000, 0.0025630700000000 ] - [ -0.0010458400000000, -0.0031060500000000, 0.0015833800000000 ] - [ -0.0008819500000000, -0.0026379600000000, 0.0012882700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006747900000000, 0.0008787600000000, -0.0009798000000000 ] - [ -0.0006497100000000, 0.0000528400000000, -0.0002820200000000 ] - [ -0.0024913400000000, -0.0079162400000000, -0.0131046600000000 ] - [ -0.0007710600000000, -0.0008568300000000, -0.0009894700000000 ] - [ 0.0007963000000000, -0.0006310200000000, 0.0013196500000000 ] - [ -0.0002972200000000, 0.0001189100000000, 0.0003585500000000 ] - [ -0.0053239200000000, 0.0019329200000000, 0.0107390000000000 ] - [ -0.0006104300000000, -0.0004191500000000, 0.0009204800000000 ] - [ -0.0053239200000000, -0.0019329200000000, 0.0107390000000000 ] - [ -0.0006104300000000, 0.0004191500000000, 0.0009204800000000 ] - [ 0.0007963000000000, 0.0006310200000000, 0.0013196500000000 ] - [ -0.0002972200000000, -0.0001189100000000, 0.0003585500000000 ] - [ -0.0024913400000000, 0.0079162400000000, -0.0131046600000000 ] - [ -0.0007710600000000, 0.0008568300000000, -0.0009894700000000 ] - [ 0.0006747900000000, -0.0008787600000000, -0.0009798000000000 ] - [ -0.0006497100000000, -0.0000528400000000, -0.0002820200000000 ] - [ 0.0001852500000000, 0.0000000000000000, -0.0004636200000000 ] - [ -0.0027172200000000, 0.0000000000000000, -0.0037848500000000 ] - [ -0.0003463300000000, 0.0000000000000000, -0.0008587000000000 ] - [ -0.0006554200000000, 0.0000000000000000, -0.0011411800000000 ] - [ 0.0847779100000000, 0.0000000000000000, -0.1768624300000000 ] - [ -0.0005990400000000, 0.0000000000000000, 0.0007561800000000 ] - [ 0.0002931200000000, 0.0000000000000000, 0.0001909400000000 ] - [ -0.0007115500000000, 0.0000000000000000, 0.0012494700000000 ] - [ 0.0000157700000000, 0.0013871500000000, -0.0004485100000000 ] - [ 0.0004593700000000, 0.0008255400000000, -0.0012809300000000 ] - [ 0.0000157700000000, -0.0013871500000000, -0.0004485100000000 ] - [ 0.0004593700000000, -0.0008255400000000, -0.0012809300000000 ] - [ 0.0040584600000000, 0.0060862400000000, 0.0033705700000000 ] - [ 0.0002308000000000, 0.0004863100000000, 0.0008557200000000 ] - [ 0.0040584600000000, -0.0060862400000000, 0.0033705700000000 ] - [ 0.0002308000000000, -0.0004863100000000, 0.0008557200000000 ] - [ -0.0007909500000000, -0.0054724600000000, -0.0047244700000000 ] - [ -0.0008193900000000, 0.0002391000000000, 0.0010843000000000 ] - [ -0.0007909500000000, 0.0054724600000000, -0.0047244700000000 ] - [ -0.0008193900000000, -0.0002391000000000, 0.0010843000000000 ] - [ 0.0023739800000000, -0.0010652500000000, -0.0011404600000000 ] - [ -0.0020816500000000, -0.0001527500000000, -0.0016205600000000 ] - [ 0.0023739800000000, 0.0010652500000000, -0.0011404600000000 ] - [ -0.0020816500000000, 0.0001527500000000, -0.0016205600000000 ] - [ -0.0061016400000000, 0.0000000000000000, -0.0002679200000000 ] - [ 0.0041279900000000, 0.0000000000000000, 0.0011011800000000 ] - [ -0.0001896300000000, 0.0000000000000000, -0.0015937000000000 ] - [ 0.0002733900000000, 0.0000000000000000, -0.0023062400000000 ] - [ 0.0038721700000000, 0.0000000000000000, 0.0118545700000000 ] - [ -0.0006975200000000, 0.0000000000000000, 0.0023757700000000 ] - [ 0.0008071700000000, 0.0000000000000000, 0.0022839900000000 ] - [ -0.0005061300000000, 0.0000000000000000, 0.0015470200000000 ] - [ 0.0295356200000000, -0.0318826700000000, -0.0319020700000000 ] - [ 0.0009616700000000, -0.0020638400000000, -0.0011638800000000 ] - [ 0.0000555500000000, -0.0018176400000000, -0.0011935800000000 ] - [ 0.0010686700000000, -0.0023735200000000, -0.0010909100000000 ] - [ -0.0022707500000000, -0.0025465400000000, 0.0036419200000000 ] - [ 0.0017412500000000, -0.0028339600000000, 0.0022257200000000 ] - [ 0.0005894900000000, -0.0022072600000000, 0.0014324900000000 ] - [ 0.0012999000000000, -0.0022415300000000, 0.0012738700000000 ] - [ -0.0021964700000000, -0.0132232500000000, -0.0126873000000000 ] - [ -0.0002937500000000, -0.0026585800000000, -0.0013420200000000 ] - [ -0.0014207900000000, -0.0001912600000000, -0.0008604000000000 ] - [ -0.0003997000000000, -0.0018961300000000, -0.0010246900000000 ] - [ -0.0013616800000000, 0.0000000000000000, -0.0077205500000000 ] - [ 0.0006560400000000, 0.0000000000000000, -0.0031160600000000 ] - [ -0.0008602400000000, 0.0000000000000000, -0.0022808200000000 ] - [ 0.0002780100000000, 0.0000000000000000, -0.0022720400000000 ] - [ -0.0014207900000000, 0.0001912600000000, -0.0008604000000000 ] - [ -0.0003997000000000, 0.0018961300000000, -0.0010246900000000 ] - [ -0.0021964700000000, 0.0132232500000000, -0.0126873000000000 ] - [ -0.0002937500000000, 0.0026585800000000, -0.0013420200000000 ] - [ -0.0002511000000000, -0.0002496500000000, 0.0019163900000000 ] - [ 0.0028494700000000, 0.0031356200000000, 0.0012887300000000 ] - [ -0.0002511000000000, 0.0002496500000000, 0.0019163900000000 ] - [ 0.0028494700000000, -0.0031356200000000, 0.0012887300000000 ] - [ -0.1571359400000000, 0.0000000000000000, 0.2920169800000000 ] - [ 0.0006653200000000, 0.0000000000000000, 0.0007797700000000 ] - [ -0.0006782200000000, 0.0000000000000000, 0.0009092100000000 ] - [ 0.0004566500000000, 0.0000000000000000, 0.0000949700000000 ] - [ -0.0024614900000000, -0.0002580900000000, -0.0042192900000000 ] - [ 0.0004169700000000, -0.0002555400000000, 0.0000791500000000 ] - [ -0.0024614900000000, 0.0002580900000000, -0.0042192900000000 ] - [ 0.0004169700000000, 0.0002555400000000, 0.0000791500000000 ] - [ 0.0295356200000000, 0.0318826700000000, -0.0319020700000000 ] - [ 0.0009616700000000, 0.0020638400000000, -0.0011638800000000 ] - [ 0.0000555500000000, 0.0018176400000000, -0.0011935800000000 ] - [ 0.0010686700000000, 0.0023735200000000, -0.0010909100000000 ] - [ -0.0004460500000000, 0.0013601900000000, 0.0006919600000000 ] - [ -0.0006104500000000, 0.0018264300000000, 0.0009865900000000 ] - [ 0.0000632600000000, 0.0034718000000000, 0.0001590900000000 ] - [ -0.0010584200000000, 0.0032855700000000, -0.0002825400000000 ] - [ 0.0004234700000000, -0.0016126800000000, 0.0001077600000000 ] - [ 0.0004387300000000, -0.0002746700000000, 0.0000169800000000 ] - [ 0.0004234700000000, 0.0016126800000000, 0.0001077600000000 ] - [ 0.0004387300000000, 0.0002746700000000, 0.0000169800000000 ] - [ 0.0297600400000000, 0.0000000000000000, -0.0195674800000000 ] - [ -0.0022461500000000, 0.0000000000000000, 0.0024534200000000 ] - [ -0.0003377300000000, 0.0000000000000000, 0.0022432900000000 ] - [ 0.0002324100000000, 0.0000000000000000, 0.0023131700000000 ] - [ -0.0022707500000000, 0.0025465400000000, 0.0036419200000000 ] - [ 0.0017412500000000, 0.0028339600000000, 0.0022257200000000 ] - [ 0.0005894900000000, 0.0022072600000000, 0.0014324900000000 ] - [ 0.0012999000000000, 0.0022415300000000, 0.0012738700000000 ] - [ 0.0002664900000000, 0.0000000000000000, -0.0006224700000000 ] - [ 0.0042333800000000, 0.0000000000000000, -0.0006043500000000 ] - [ 0.0000530100000000, 0.0000000000000000, -0.0003146900000000 ] - [ 0.0000995500000000, 0.0000000000000000, -0.0003128600000000 ] - [ -0.0016395000000000, -0.0008230300000000, 0.0006241800000000 ] - [ 0.0008838900000000, -0.0000469300000000, -0.0017955200000000 ] - [ -0.0016395000000000, 0.0008230300000000, 0.0006241800000000 ] - [ 0.0008838900000000, 0.0000469300000000, -0.0017955200000000 ] - [ 0.0000632600000000, -0.0034718000000000, 0.0001590900000000 ] - [ -0.0010584200000000, -0.0032855700000000, -0.0002825400000000 ] - [ -0.0004460500000000, -0.0013601900000000, 0.0006919600000000 ] - [ -0.0006104500000000, -0.0018264300000000, 0.0009865900000000 ]