# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8bb9b27-0ea3-45d5-b70d-71f9ddebfcce/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 Al2S3 / I4_1/amd (141) / materials id 684638](https://mdr.nims.go.jp/datasets/eb1d24ad-6448-4316-aae2-e7f8617af57b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.508474770000000, 3.508474770000000, 14.927965575000000 ] # a - [ 3.508474770000000, -3.508474770000000, 14.927965575000000 ] # b - [ 3.508474770000000, 3.508474770000000, -14.927965575000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.579571770000000, 0.079571770000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.920428230000000, 0.420428230000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.685729590000000, 0.956823190000000, 0.728906400000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.829571770000000, 0.829571770000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.706823190000000, 0.477916790000000, 0.771093600000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.064270410000000, 0.293176810000000, 0.771093600000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.170428230000000, 0.170428230000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.043176810000000, 0.772083210000000, 0.728906400000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.706823190000000, 0.935729590000000, 0.228906400000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 13 coordinates: [ 0.043176810000000, 0.314270410000000, 0.271093600000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.227916790000000, 0.956823190000000, 0.271093600000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.522083210000000, 0.293176810000000, 0.228906400000000 ] mass: 26.981539 - symbol: S # 17 coordinates: [ 0.617883120000000, 0.875588590000000, 0.742294530000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.788033680000000, 0.517331750000000, 0.729298070000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.616705940000000, 0.374411410000000, 0.242294530000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.941264390000000, 0.211966320000000, 0.729298070000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.788033680000000, 0.058735610000000, 0.270701930000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.124411410000000, 0.866705940000000, 0.742294530000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.625588590000000, 0.867883120000000, 0.242294530000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.806708950000000, 0.546636640000000, 0.260072310000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.943291050000000, 0.703363360000000, 0.239927690000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.286564330000000, 0.546636640000000, 0.739927690000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.625588590000000, 0.383294060000000, 0.757705470000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.124411410000000, 0.382116880000000, 0.257705470000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.453363360000000, 0.193291050000000, 0.739927690000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.961966320000000, 0.191264390000000, 0.229298070000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.133294060000000, 0.875588590000000, 0.257705470000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.808735610000000, 0.038033680000000, 0.770701930000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.267331750000000, 0.038033680000000, 0.229298070000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.961966320000000, 0.732668250000000, 0.770701930000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.453363360000000, 0.713435670000000, 0.260072310000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.296636640000000, 0.536564330000000, 0.239927690000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.132116880000000, 0.374411410000000, 0.757705470000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.482668250000000, 0.211966320000000, 0.270701930000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.296636640000000, 0.056708950000000, 0.760072310000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.463435670000000, 0.703363360000000, 0.760072310000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.142512069425541, 0.033494182277413 ] # a* - [ 0.142512069425541, 0.000000000000000, 0.033494182277413 ] # b* - [ 0.142512069425541, 0.142512069425541, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.016949540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.016949540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.855931150000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.579571770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.420428230000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.228906400000000, 0.456823190000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.329571770000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.271093600000000, 0.500000000000000, 0.206823190000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.771093600000000, 0.293176810000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.170428230000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.228906400000000, 0.500000000000000, 0.543176810000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.728906400000000, 0.500000000000000, 0.206823190000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.771093600000000, 0.500000000000000, 0.543176810000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.771093600000000, 0.456823190000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.000000000000000, 0.228906400000000, 0.293176810000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079571770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.920428230000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.728906400000000, 0.956823190000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829571770000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 21 coordinates: [ 0.771093600000000, 0.000000000000000, 0.706823190000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.271093600000000, 0.793176810000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.670428230000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 24 coordinates: [ 0.728906400000000, 0.000000000000000, 0.043176810000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 25 coordinates: [ 0.228906400000000, 0.000000000000000, 0.706823190000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 28 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 29 coordinates: [ 0.271093600000000, 0.000000000000000, 0.043176810000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.271093600000000, 0.956823190000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 31 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.728906400000000, 0.793176810000000 ] mass: 26.981539 reduced_to: 16 - symbol: S # 33 coordinates: [ 0.500000000000000, 0.242294530000000, 0.375588590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.229298070000000, 0.500000000000000, 0.288033680000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.242294530000000, 0.374411410000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.729298070000000, 0.211966320000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.770701930000000, 0.500000000000000, 0.288033680000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.742294530000000, 0.000000000000000, 0.124411410000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.742294530000000, 0.500000000000000, 0.125588590000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.260072310000000, 0.546636640000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.500000000000000, 0.739927690000000, 0.203363360000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.739927690000000, 0.546636640000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.257705470000000, 0.500000000000000, 0.125588590000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.257705470000000, 0.000000000000000, 0.124411410000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.739927690000000, 0.000000000000000, 0.453363360000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.729298070000000, 0.500000000000000, 0.461966320000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.500000000000000, 0.757705470000000, 0.375588590000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.500000000000000, 0.270701930000000, 0.538033680000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.500000000000000, 0.729298070000000, 0.538033680000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.270701930000000, 0.500000000000000, 0.461966320000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.260072310000000, 0.000000000000000, 0.453363360000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.239927690000000, 0.000000000000000, 0.296636640000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.757705470000000, 0.374411410000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.270701930000000, 0.211966320000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.760072310000000, 0.000000000000000, 0.296636640000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.260072310000000, 0.203363360000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.742294530000000, 0.875588590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.729298070000000, 0.000000000000000, 0.788033680000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 59 coordinates: [ 0.500000000000000, 0.742294530000000, 0.874411410000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 60 coordinates: [ 0.500000000000000, 0.229298070000000, 0.711966320000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 61 coordinates: [ 0.270701930000000, 0.000000000000000, 0.788033680000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.242294530000000, 0.500000000000000, 0.624411410000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.242294530000000, 0.000000000000000, 0.625588590000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.500000000000000, 0.760072310000000, 0.046636640000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.239927690000000, 0.703363360000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.239927690000000, 0.046636640000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.757705470000000, 0.000000000000000, 0.625588590000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.757705470000000, 0.500000000000000, 0.624411410000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.239927690000000, 0.500000000000000, 0.953363360000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.229298070000000, 0.000000000000000, 0.961966320000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.257705470000000, 0.875588590000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.770701930000000, 0.038033680000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.229298070000000, 0.038033680000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.770701930000000, 0.000000000000000, 0.961966320000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 75 coordinates: [ 0.760072310000000, 0.500000000000000, 0.953363360000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 76 coordinates: [ 0.739927690000000, 0.500000000000000, 0.796636640000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 77 coordinates: [ 0.500000000000000, 0.257705470000000, 0.874411410000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.770701930000000, 0.711966320000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 79 coordinates: [ 0.260072310000000, 0.500000000000000, 0.796636640000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 80 coordinates: [ 0.000000000000000, 0.760072310000000, 0.703363360000000 ] mass: 32.065000 reduced_to: 56supercell: lattice: - [ 7.016949540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.016949540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 29.855931150000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.579571770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.420428230000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.228906400000000, 0.456823190000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.329571770000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.271093600000000, 0.500000000000000, 0.206823190000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.771093600000000, 0.293176810000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.170428230000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.228906400000000, 0.500000000000000, 0.543176810000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 9 coordinates: [ 0.728906400000000, 0.500000000000000, 0.206823190000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.771093600000000, 0.500000000000000, 0.543176810000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.771093600000000, 0.456823190000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.000000000000000, 0.228906400000000, 0.293176810000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079571770000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.920428230000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.728906400000000, 0.956823190000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.829571770000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 21 coordinates: [ 0.771093600000000, 0.000000000000000, 0.706823190000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.271093600000000, 0.793176810000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.670428230000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 24 coordinates: [ 0.728906400000000, 0.000000000000000, 0.043176810000000 ] mass: 26.981539 reduced_to: 8 - symbol: Al # 25 coordinates: [ 0.228906400000000, 0.000000000000000, 0.706823190000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 28 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 29 coordinates: [ 0.271093600000000, 0.000000000000000, 0.043176810000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.271093600000000, 0.956823190000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 31 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.728906400000000, 0.793176810000000 ] mass: 26.981539 reduced_to: 16 - symbol: S # 33 coordinates: [ 0.500000000000000, 0.242294530000000, 0.375588590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.229298070000000, 0.500000000000000, 0.288033680000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.242294530000000, 0.374411410000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.729298070000000, 0.211966320000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.770701930000000, 0.500000000000000, 0.288033680000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.742294530000000, 0.000000000000000, 0.124411410000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.742294530000000, 0.500000000000000, 0.125588590000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.260072310000000, 0.546636640000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.500000000000000, 0.739927690000000, 0.203363360000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.739927690000000, 0.546636640000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.257705470000000, 0.500000000000000, 0.125588590000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.257705470000000, 0.000000000000000, 0.124411410000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.739927690000000, 0.000000000000000, 0.453363360000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.729298070000000, 0.500000000000000, 0.461966320000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.500000000000000, 0.757705470000000, 0.375588590000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.500000000000000, 0.270701930000000, 0.538033680000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.500000000000000, 0.729298070000000, 0.538033680000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.270701930000000, 0.500000000000000, 0.461966320000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.260072310000000, 0.000000000000000, 0.453363360000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.239927690000000, 0.000000000000000, 0.296636640000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.000000000000000, 0.757705470000000, 0.374411410000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.000000000000000, 0.270701930000000, 0.211966320000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 55 coordinates: [ 0.760072310000000, 0.000000000000000, 0.296636640000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.500000000000000, 0.260072310000000, 0.203363360000000 ] mass: 32.065000 reduced_to: 56 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.742294530000000, 0.875588590000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.729298070000000, 0.000000000000000, 0.788033680000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 59 coordinates: [ 0.500000000000000, 0.742294530000000, 0.874411410000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 60 coordinates: [ 0.500000000000000, 0.229298070000000, 0.711966320000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 61 coordinates: [ 0.270701930000000, 0.000000000000000, 0.788033680000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.242294530000000, 0.500000000000000, 0.624411410000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 63 coordinates: [ 0.242294530000000, 0.000000000000000, 0.625588590000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 64 coordinates: [ 0.500000000000000, 0.760072310000000, 0.046636640000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.239927690000000, 0.703363360000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.239927690000000, 0.046636640000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 67 coordinates: [ 0.757705470000000, 0.000000000000000, 0.625588590000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 68 coordinates: [ 0.757705470000000, 0.500000000000000, 0.624411410000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 69 coordinates: [ 0.239927690000000, 0.500000000000000, 0.953363360000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.229298070000000, 0.000000000000000, 0.961966320000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 71 coordinates: [ 0.000000000000000, 0.257705470000000, 0.875588590000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 72 coordinates: [ 0.000000000000000, 0.770701930000000, 0.038033680000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.229298070000000, 0.038033680000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 74 coordinates: [ 0.770701930000000, 0.000000000000000, 0.961966320000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 75 coordinates: [ 0.760072310000000, 0.500000000000000, 0.953363360000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 76 coordinates: [ 0.739927690000000, 0.500000000000000, 0.796636640000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 77 coordinates: [ 0.500000000000000, 0.257705470000000, 0.874411410000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.770701930000000, 0.711966320000000 ] mass: 32.065000 reduced_to: 54 - symbol: S # 79 coordinates: [ 0.260072310000000, 0.500000000000000, 0.796636640000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 80 coordinates: [ 0.000000000000000, 0.760072310000000, 0.703363360000000 ] mass: 32.065000 reduced_to: 56displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1062277000000000, 0.0000000000000000, -0.0018217000000000 ] - [ -0.0023244900000000, 0.0000000000000000, 0.0000069600000000 ] - [ 0.0011991000000000, 0.0000036700000000, 0.0000196400000000 ] - [ 0.0000978700000000, 0.0000000000000000, -0.0000058200000000 ] - [ 0.0000013800000000, 0.0000000000000000, -0.0000035000000000 ] - [ 0.0000972000000000, -0.0000007000000000, 0.0000050600000000 ] - [ 0.0000057500000000, 0.0000000000000000, 0.0000076300000000 ] - [ -0.0028093300000000, 0.0000000000000000, 0.0039675800000000 ] - [ 0.0000047400000000, 0.0000000000000000, 0.0000007900000000 ] - [ 0.0000023600000000, -0.0000001000000000, 0.0000011400000000 ] - [ 0.0000023600000000, 0.0000001000000000, 0.0000011400000000 ] - [ 0.0000227600000000, 0.0000000000000000, -0.0001092100000000 ] - [ -0.0029107900000000, 0.0000000000000000, -0.0039833100000000 ] - [ 0.0011991000000000, -0.0000036700000000, 0.0000196400000000 ] - [ 0.0000179700000000, 0.0000000000000000, 0.0001097900000000 ] - [ 0.0000972000000000, 0.0000007000000000, 0.0000050600000000 ] - [ -0.0000065800000000, 0.0000000000000000, -0.0000049300000000 ] - [ -0.0000592000000000, 0.0000000000000000, 0.0000075400000000 ] - [ 0.0000222700000000, 0.0000017300000000, -0.0000012100000000 ] - [ -0.0001276700000000, 0.0000000000000000, -0.0000057200000000 ] - [ 0.0001993700000000, 0.0000000000000000, 0.0120056500000000 ] - [ 0.0006830900000000, -0.0000017900000000, 0.0000073200000000 ] - [ -0.0019032700000000, 0.0000000000000000, 0.0000002600000000 ] - [ -0.0000001100000000, 0.0000000000000000, 0.0000137300000000 ] - [ 0.0001546900000000, 0.0000000000000000, -0.0119761000000000 ] - [ 0.0159566500000000, -0.0000018800000000, 0.0000332400000000 ] - [ 0.0159566500000000, 0.0000018800000000, 0.0000332400000000 ] - [ -0.0000141600000000, 0.0000000000000000, 0.0002219500000000 ] - [ -0.0000020500000000, 0.0000000000000000, -0.0000052300000000 ] - [ 0.0000222700000000, -0.0000017300000000, -0.0000012100000000 ] - [ -0.0000148400000000, 0.0000000000000000, -0.0002192000000000 ] - [ 0.0006830900000000, 0.0000017900000000, 0.0000073200000000 ] - [ -0.0000851800000000, -0.0000047900000000, 0.0000000900000000 ] - [ 0.0000059500000000, 0.0000000000000000, 0.0000226400000000 ] - [ 0.0002321300000000, -0.0000052000000000, -0.0000023500000000 ] - [ -0.0000094700000000, -0.0000010800000000, 0.0000057800000000 ] - [ 0.0000081200000000, 0.0000000000000000, -0.0000378200000000 ] - [ -0.0000044700000000, 0.0000000000000000, 0.0000002900000000 ] - [ -0.0000047800000000, 0.0000000000000000, -0.0000039800000000 ] - [ -0.0018221100000000, -0.0000079700000000, 0.0000051300000000 ] - [ 0.0000000100000000, -0.0000029300000000, -0.0000032000000000 ] - [ -0.0018221100000000, 0.0000079700000000, 0.0000051300000000 ] - [ 0.0000033900000000, 0.0000000000000000, 0.0000016200000000 ] - [ 0.0000045400000000, 0.0000000000000000, -0.0000015500000000 ] - [ 0.0000895900000000, 0.0000000000000000, 0.0002298200000000 ] - [ 0.0018287900000000, 0.0000000000000000, -0.0026844000000000 ] - [ -0.0000851800000000, 0.0000047900000000, 0.0000000900000000 ] - [ 0.0062793200000000, -0.0001555000000000, 0.0000882200000000 ] - [ 0.0062793200000000, 0.0001555000000000, 0.0000882200000000 ] - [ 0.0018099500000000, 0.0000000000000000, 0.0026944000000000 ] - [ 0.0000934000000000, 0.0000000000000000, -0.0002384500000000 ] - [ -0.0000170400000000, 0.0000000000000000, -0.0001127500000000 ] - [ 0.0002321300000000, 0.0000052000000000, -0.0000023500000000 ] - [ -0.0000094700000000, 0.0000010800000000, 0.0000057800000000 ] - [ -0.0000117300000000, 0.0000000000000000, 0.0001153500000000 ] - [ 0.0000000100000000, 0.0000029300000000, -0.0000032000000000 ] - [ 0.0000577700000000, -0.0000041700000000, -0.0000014100000000 ] - [ 0.0000066700000000, 0.0000000000000000, 0.0000002100000000 ] - [ -0.0000654900000000, -0.0000044800000000, -0.0000004300000000 ] - [ 0.0012569600000000, -0.0000058200000000, -0.0000032400000000 ] - [ 0.0000118700000000, 0.0000000000000000, -0.0000165900000000 ] - [ -0.0008526000000000, 0.0000000000000000, -0.0006890600000000 ] - [ 0.0383920900000000, 0.0000000000000000, -0.0250886800000000 ] - [ 0.0000009200000000, 0.0000031200000000, 0.0000015800000000 ] - [ -0.0060229000000000, 0.0000082800000000, 0.0000102700000000 ] - [ 0.0000009200000000, -0.0000031200000000, 0.0000015800000000 ] - [ 0.0399591000000000, 0.0000000000000000, 0.0265941600000000 ] - [ -0.0008319200000000, 0.0000000000000000, 0.0006862400000000 ] - [ -0.0000076600000000, 0.0000000000000000, -0.0000011700000000 ] - [ -0.0000069900000000, 0.0000000000000000, 0.0000305800000000 ] - [ 0.0000577700000000, 0.0000041700000000, -0.0000014100000000 ] - [ -0.0000030500000000, 0.0000013300000000, -0.0000077200000000 ] - [ -0.0000030500000000, -0.0000013300000000, -0.0000077200000000 ] - [ -0.0000048800000000, 0.0000000000000000, -0.0000191500000000 ] - [ -0.0000017700000000, 0.0000000000000000, -0.0000052700000000 ] - [ -0.0000701000000000, 0.0000000000000000, 0.0004615700000000 ] - [ -0.0000654900000000, 0.0000044800000000, -0.0000004300000000 ] - [ 0.0012569600000000, 0.0000058200000000, -0.0000032400000000 ] - [ -0.0000630300000000, 0.0000000000000000, -0.0004609800000000 ] - [ -0.0060229000000000, -0.0000082800000000, 0.0000102700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1205940200000000, 0.0018345700000000 ] - [ 0.0000000000000000, -0.0023246200000000, 0.0000052600000000 ] - [ 0.0000000000000000, -0.0015664700000000, -0.0109260700000000 ] - [ 0.0000000000000000, -0.0001278300000000, -0.0000074500000000 ] - [ -0.0000009500000000, 0.0000281500000000, -0.0000043000000000 ] - [ 0.0000000000000000, 0.0000108000000000, -0.0004025100000000 ] - [ 0.0000000000000000, -0.0000075400000000, 0.0000050600000000 ] - [ -0.0000085400000000, 0.0156496600000000, -0.0000189300000000 ] - [ 0.0000009500000000, 0.0000281500000000, -0.0000043000000000 ] - [ 0.0000000000000000, -0.0000008700000000, 0.0000086600000000 ] - [ 0.0000000000000000, -0.0000009500000000, -0.0000105800000000 ] - [ 0.0000003300000000, 0.0008430000000000, -0.0000043900000000 ] - [ 0.0000085400000000, 0.0156496600000000, -0.0000189300000000 ] - [ 0.0000000000000000, -0.0015907800000000, 0.0108665400000000 ] - [ -0.0000003300000000, 0.0008430000000000, -0.0000043900000000 ] - [ 0.0000000000000000, 0.0000124900000000, 0.0004063800000000 ] - [ 0.0000000000000000, -0.0000067900000000, -0.0000073700000000 ] - [ 0.0000000000000000, -0.0000592900000000, 0.0000050300000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0000056500000000 ] - [ 0.0000000000000000, 0.0000976900000000, -0.0000068700000000 ] - [ 0.0000003200000000, 0.0027451400000000, -0.0000256600000000 ] - [ 0.0000000000000000, 0.0000546400000000, -0.0000866200000000 ] - [ 0.0000000000000000, 0.0010888000000000, 0.0000280600000000 ] - [ 0.0000016500000000, 0.0000024800000000, 0.0000015500000000 ] - [ -0.0000003200000000, 0.0027451400000000, -0.0000256600000000 ] - [ 0.0000000000000000, -0.0028750500000000, 0.0046799100000000 ] - [ 0.0000000000000000, -0.0027871600000000, -0.0046636200000000 ] - [ 0.0000001200000000, 0.0000474200000000, -0.0000013800000000 ] - [ -0.0000016500000000, 0.0000024800000000, 0.0000015500000000 ] - [ 0.0000000000000000, -0.0000023000000000, -0.0000025600000000 ] - [ -0.0000001200000000, 0.0000474200000000, -0.0000013800000000 ] - [ 0.0000000000000000, 0.0000548200000000, 0.0000902600000000 ] - [ 0.0000000000000000, 0.0000336100000000, -0.0000297500000000 ] - [ -0.0000010500000000, 0.0000466700000000, -0.0000053400000000 ] - [ 0.0000000000000000, -0.0001843700000000, -0.0009380200000000 ] - [ 0.0000000000000000, -0.0000017300000000, 0.0000042200000000 ] - [ 0.0000010500000000, 0.0000466700000000, -0.0000053400000000 ] - [ -0.0000036300000000, 0.0000021300000000, 0.0000011400000000 ] - [ -0.0000040100000000, -0.0000030800000000, 0.0000004100000000 ] - [ 0.0000000000000000, -0.0015231300000000, -0.0010842000000000 ] - [ 0.0000000000000000, -0.0000071600000000, -0.0000214600000000 ] - [ 0.0000000000000000, -0.0015304900000000, 0.0010866300000000 ] - [ 0.0000040100000000, -0.0000030800000000, 0.0000004100000000 ] - [ 0.0000036300000000, 0.0000021300000000, 0.0000011400000000 ] - [ -0.0000071300000000, 0.0012194100000000, 0.0000075900000000 ] - [ 0.0000067000000000, -0.0027938200000000, 0.0000015900000000 ] - [ 0.0000000000000000, 0.0000430100000000, 0.0000330700000000 ] - [ 0.0000000000000000, 0.0461298000000000, -0.0269683300000000 ] - [ 0.0000000000000000, 0.0442000300000000, 0.0254214900000000 ] - [ -0.0000067000000000, -0.0027938200000000, 0.0000015900000000 ] - [ 0.0000071300000000, 0.0012194100000000, 0.0000075900000000 ] - [ -0.0000026100000000, -0.0002246100000000, 0.0000029700000000 ] - [ 0.0000000000000000, -0.0001711200000000, 0.0009386200000000 ] - [ 0.0000000000000000, 0.0000014600000000, 0.0000106700000000 ] - [ 0.0000026100000000, -0.0002246100000000, 0.0000029700000000 ] - [ 0.0000000000000000, -0.0000007900000000, 0.0000175900000000 ] - [ 0.0000000000000000, -0.0000041700000000, -0.0000054700000000 ] - [ -0.0000017200000000, -0.0002355700000000, -0.0000066900000000 ] - [ 0.0000000000000000, -0.0000003700000000, 0.0000737500000000 ] - [ 0.0000000000000000, 0.0000848900000000, 0.0000539100000000 ] - [ 0.0000017200000000, -0.0002355700000000, -0.0000066900000000 ] - [ 0.0000056800000000, -0.0013094700000000, -0.0000043900000000 ] - [ 0.0001424100000000, 0.0052923600000000, -0.0001039200000000 ] - [ 0.0000000000000000, 0.0000023600000000, 0.0000044600000000 ] - [ 0.0000000000000000, 0.0004030400000000, 0.0032356800000000 ] - [ 0.0000000000000000, -0.0000036800000000, 0.0000022500000000 ] - [ -0.0001424100000000, 0.0052923600000000, -0.0001039200000000 ] - [ -0.0000056800000000, -0.0013094700000000, -0.0000043900000000 ] - [ -0.0000032400000000, -0.0000079200000000, -0.0000020100000000 ] - [ -0.0000015100000000, 0.0000067200000000, 0.0000074800000000 ] - [ 0.0000000000000000, 0.0000034500000000, 0.0000062300000000 ] - [ 0.0000000000000000, 0.0000009100000000, -0.0000068200000000 ] - [ 0.0000000000000000, -0.0000014000000000, -0.0000044900000000 ] - [ 0.0000015100000000, 0.0000067200000000, 0.0000074800000000 ] - [ 0.0000032400000000, -0.0000079200000000, -0.0000020100000000 ] - [ -0.0000028200000000, 0.0000302500000000, 0.0000040000000000 ] - [ 0.0000000000000000, 0.0000064600000000, -0.0000714000000000 ] - [ 0.0000000000000000, 0.0000785800000000, -0.0000405700000000 ] - [ 0.0000028200000000, 0.0000302500000000, 0.0000040000000000 ] - [ 0.0000000000000000, 0.0003875100000000, -0.0032279500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1249600200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001332900000000 ] - [ 0.0000000000000000, -0.0022651500000000, 0.0048916000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016161200000000 ] - [ -0.0004898100000000, 0.0000000000000000, 0.0018952200000000 ] - [ 0.0000000000000000, 0.0004236200000000, 0.0019680400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017238500000000 ] - [ 0.0153798400000000, 0.0000000000000000, -0.0057593400000000 ] - [ 0.0004898100000000, 0.0000000000000000, 0.0018952200000000 ] - [ 0.0000000000000000, -0.0001004700000000, 0.0014273200000000 ] - [ 0.0000000000000000, 0.0001004700000000, 0.0014273200000000 ] - [ 0.0002706900000000, 0.0000000000000000, 0.0020305400000000 ] - [ -0.0153798400000000, 0.0000000000000000, -0.0057593400000000 ] - [ 0.0000000000000000, 0.0022651500000000, 0.0048916000000000 ] - [ -0.0002706900000000, 0.0000000000000000, 0.0020305400000000 ] - [ 0.0000000000000000, -0.0004236200000000, 0.0019680400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017134600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017290000000000 ] - [ 0.0000000000000000, 0.0004758900000000, 0.0018693400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016162700000000 ] - [ 0.0004524900000000, 0.0000000000000000, 0.0049887600000000 ] - [ 0.0000000000000000, 0.0000571000000000, 0.0020623900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028818100000000 ] - [ -0.0004977000000000, 0.0000000000000000, 0.0018872600000000 ] - [ -0.0004524900000000, 0.0000000000000000, 0.0049887600000000 ] - [ 0.0000000000000000, 0.0151408900000000, -0.0045848100000000 ] - [ 0.0000000000000000, -0.0151408900000000, -0.0045848100000000 ] - [ -0.0001144400000000, 0.0000000000000000, 0.0015475200000000 ] - [ 0.0004977000000000, 0.0000000000000000, 0.0018872600000000 ] - [ 0.0000000000000000, -0.0004758900000000, 0.0018693400000000 ] - [ 0.0001144400000000, 0.0000000000000000, 0.0015475200000000 ] - [ 0.0000000000000000, -0.0000571000000000, 0.0020623900000000 ] - [ 0.0000000000000000, 0.0005965700000000, -0.0009248500000000 ] - [ -0.0001942100000000, 0.0000000000000000, -0.0013295400000000 ] - [ 0.0000000000000000, -0.0000908700000000, -0.0013122500000000 ] - [ 0.0000000000000000, 0.0002327900000000, -0.0012685600000000 ] - [ 0.0001942100000000, 0.0000000000000000, -0.0013295400000000 ] - [ -0.0002797300000000, 0.0000000000000000, -0.0011506700000000 ] - [ 0.0002767000000000, 0.0000000000000000, -0.0011511600000000 ] - [ 0.0000000000000000, -0.0019811000000000, 0.0052694100000000 ] - [ 0.0000000000000000, 0.0001212900000000, -0.0010290000000000 ] - [ 0.0000000000000000, 0.0019811000000000, 0.0052694100000000 ] - [ -0.0002767000000000, 0.0000000000000000, -0.0011511600000000 ] - [ 0.0002797300000000, 0.0000000000000000, -0.0011506700000000 ] - [ 0.0001926500000000, 0.0000000000000000, -0.0021863600000000 ] - [ 0.0018086200000000, 0.0000000000000000, -0.0006959400000000 ] - [ 0.0000000000000000, -0.0005965700000000, -0.0009248500000000 ] - [ 0.0000000000000000, -0.0295967900000000, 0.0279169200000000 ] - [ 0.0000000000000000, 0.0295967900000000, 0.0279169200000000 ] - [ -0.0018086200000000, 0.0000000000000000, -0.0006959400000000 ] - [ -0.0001926500000000, 0.0000000000000000, -0.0021863600000000 ] - [ -0.0000729300000000, 0.0000000000000000, -0.0010041100000000 ] - [ 0.0000000000000000, 0.0000908700000000, -0.0013122500000000 ] - [ 0.0000000000000000, -0.0002327900000000, -0.0012685600000000 ] - [ 0.0000729300000000, 0.0000000000000000, -0.0010041100000000 ] - [ 0.0000000000000000, -0.0001212900000000, -0.0010290000000000 ] - [ 0.0000000000000000, 0.0002053400000000, -0.0011376700000000 ] - [ -0.0001254000000000, 0.0000000000000000, -0.0009299000000000 ] - [ 0.0000000000000000, -0.0003485500000000, -0.0011721000000000 ] - [ 0.0000000000000000, -0.0010430000000000, -0.0010302700000000 ] - [ 0.0001254000000000, 0.0000000000000000, -0.0009299000000000 ] - [ 0.0000738400000000, 0.0000000000000000, 0.0051835300000000 ] - [ -0.0303640400000000, 0.0000000000000000, 0.0316776100000000 ] - [ 0.0000000000000000, 0.0001238400000000, -0.0010160300000000 ] - [ 0.0000000000000000, -0.0015077500000000, -0.0024556700000000 ] - [ 0.0000000000000000, -0.0001238400000000, -0.0010160300000000 ] - [ 0.0303640400000000, 0.0000000000000000, 0.0316776100000000 ] - [ -0.0000738400000000, 0.0000000000000000, 0.0051835300000000 ] - [ 0.0001226600000000, 0.0000000000000000, -0.0010056200000000 ] - [ 0.0002278700000000, 0.0000000000000000, -0.0012896300000000 ] - [ 0.0000000000000000, -0.0002053400000000, -0.0011376700000000 ] - [ 0.0000000000000000, 0.0002305300000000, -0.0012909700000000 ] - [ 0.0000000000000000, -0.0002305300000000, -0.0012909700000000 ] - [ -0.0002278700000000, 0.0000000000000000, -0.0012896300000000 ] - [ -0.0001226600000000, 0.0000000000000000, -0.0010056200000000 ] - [ -0.0001823900000000, 0.0000000000000000, -0.0012360800000000 ] - [ 0.0000000000000000, 0.0003485500000000, -0.0011721000000000 ] - [ 0.0000000000000000, 0.0010430000000000, -0.0010302700000000 ] - [ 0.0001823900000000, 0.0000000000000000, -0.0012360800000000 ] - [ 0.0000000000000000, 0.0015077500000000, -0.0024556700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1245108400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001107000000000 ] - [ 0.0000000000000000, 0.0023118800000000, -0.0049007800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016303300000000 ] - [ 0.0004869200000000, 0.0000000000000000, -0.0019018200000000 ] - [ 0.0000000000000000, -0.0004246200000000, -0.0019619000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017118200000000 ] - [ -0.0153598400000000, 0.0000000000000000, 0.0057425100000000 ] - [ -0.0004869200000000, 0.0000000000000000, -0.0019018200000000 ] - [ 0.0000000000000000, 0.0001003800000000, -0.0014277500000000 ] - [ 0.0000000000000000, -0.0001003800000000, -0.0014277500000000 ] - [ -0.0002680200000000, 0.0000000000000000, -0.0020445300000000 ] - [ 0.0153598400000000, 0.0000000000000000, 0.0057425100000000 ] - [ 0.0000000000000000, -0.0023118800000000, -0.0049007800000000 ] - [ 0.0002680200000000, 0.0000000000000000, -0.0020445300000000 ] - [ 0.0000000000000000, 0.0004246200000000, -0.0019619000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017265500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017172000000000 ] - [ 0.0000000000000000, -0.0004728300000000, -0.0018752600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016301700000000 ] - [ -0.0004177500000000, 0.0000000000000000, -0.0050024900000000 ] - [ 0.0000000000000000, -0.0000608600000000, -0.0020506100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028892000000000 ] - [ 0.0005010400000000, 0.0000000000000000, -0.0018824600000000 ] - [ 0.0004177500000000, 0.0000000000000000, -0.0050024900000000 ] - [ 0.0000000000000000, -0.0151397800000000, 0.0046189300000000 ] - [ 0.0000000000000000, 0.0151397800000000, 0.0046189300000000 ] - [ 0.0001152000000000, 0.0000000000000000, -0.0015477100000000 ] - [ -0.0005010400000000, 0.0000000000000000, -0.0018824600000000 ] - [ 0.0000000000000000, 0.0004728300000000, -0.0018752600000000 ] - [ -0.0001152000000000, 0.0000000000000000, -0.0015477100000000 ] - [ 0.0000000000000000, 0.0000608600000000, -0.0020506100000000 ] - [ 0.0000000000000000, -0.0006094500000000, 0.0009265000000000 ] - [ 0.0001919900000000, 0.0000000000000000, 0.0013182400000000 ] - [ 0.0000000000000000, 0.0000766300000000, 0.0013108800000000 ] - [ 0.0000000000000000, -0.0002359600000000, 0.0012820100000000 ] - [ -0.0001919900000000, 0.0000000000000000, 0.0013182400000000 ] - [ 0.0002726500000000, 0.0000000000000000, 0.0011519700000000 ] - [ -0.0002839300000000, 0.0000000000000000, 0.0011506200000000 ] - [ 0.0000000000000000, 0.0019669900000000, -0.0052528600000000 ] - [ 0.0000000000000000, -0.0001267900000000, 0.0010246100000000 ] - [ 0.0000000000000000, -0.0019669900000000, -0.0052528600000000 ] - [ 0.0002839300000000, 0.0000000000000000, 0.0011506200000000 ] - [ -0.0002726500000000, 0.0000000000000000, 0.0011519700000000 ] - [ -0.0001961300000000, 0.0000000000000000, 0.0021971800000000 ] - [ -0.0017866400000000, 0.0000000000000000, 0.0006888100000000 ] - [ 0.0000000000000000, 0.0006094500000000, 0.0009265000000000 ] - [ 0.0000000000000000, 0.0304550900000000, -0.0281434900000000 ] - [ 0.0000000000000000, -0.0304550900000000, -0.0281434900000000 ] - [ 0.0017866400000000, 0.0000000000000000, 0.0006888100000000 ] - [ 0.0001961300000000, 0.0000000000000000, 0.0021971800000000 ] - [ 0.0000683300000000, 0.0000000000000000, 0.0010082200000000 ] - [ 0.0000000000000000, -0.0000766300000000, 0.0013108800000000 ] - [ 0.0000000000000000, 0.0002359600000000, 0.0012820100000000 ] - [ -0.0000683300000000, 0.0000000000000000, 0.0010082200000000 ] - [ 0.0000000000000000, 0.0001267900000000, 0.0010246100000000 ] - [ 0.0000000000000000, -0.0002126200000000, 0.0011367100000000 ] - [ 0.0001196400000000, 0.0000000000000000, 0.0009172100000000 ] - [ 0.0000000000000000, 0.0003415000000000, 0.0011736800000000 ] - [ 0.0000000000000000, 0.0010410200000000, 0.0010400300000000 ] - [ -0.0001196400000000, 0.0000000000000000, 0.0009172100000000 ] - [ -0.0000699700000000, 0.0000000000000000, -0.0051944300000000 ] - [ 0.0293316800000000, 0.0000000000000000, -0.0312569100000000 ] - [ 0.0000000000000000, -0.0001183900000000, 0.0010212200000000 ] - [ 0.0000000000000000, 0.0015250700000000, 0.0024749900000000 ] - [ 0.0000000000000000, 0.0001183900000000, 0.0010212200000000 ] - [ -0.0293316800000000, 0.0000000000000000, -0.0312569100000000 ] - [ 0.0000699700000000, 0.0000000000000000, -0.0051944300000000 ] - [ -0.0001283500000000, 0.0000000000000000, 0.0010010500000000 ] - [ -0.0002307600000000, 0.0000000000000000, 0.0013030000000000 ] - [ 0.0000000000000000, 0.0002126200000000, 0.0011367100000000 ] - [ 0.0000000000000000, -0.0002279400000000, 0.0012785600000000 ] - [ 0.0000000000000000, 0.0002279400000000, 0.0012785600000000 ] - [ 0.0002307600000000, 0.0000000000000000, 0.0013030000000000 ] - [ 0.0001283500000000, 0.0000000000000000, 0.0010010500000000 ] - [ 0.0001765000000000, 0.0000000000000000, 0.0012394400000000 ] - [ 0.0000000000000000, -0.0003415000000000, 0.0011736800000000 ] - [ 0.0000000000000000, -0.0010410200000000, 0.0010400300000000 ] - [ -0.0001765000000000, 0.0000000000000000, 0.0012394400000000 ] - [ 0.0000000000000000, -0.0015250700000000, 0.0024749900000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011992500000000, 0.0000201100000000, -0.0000078200000000 ] - [ 0.0156496700000000, 0.0000355100000000, 0.0000198100000000 ] - [ -0.0917433100000000, 0.0006917700000000, 0.0000491700000000 ] - [ 0.0027453700000000, -0.0000265000000000, -0.0000100200000000 ] - [ 0.0000517300000000, -0.0000058500000000, -0.0004926500000000 ] - [ -0.0016442400000000, -0.0000041700000000, 0.0000048900000000 ] - [ 0.0000973300000000, -0.0000008800000000, 0.0000065000000000 ] - [ 0.0000025100000000, -0.0000499500000000, -0.0090723800000000 ] - [ 0.0000548200000000, 0.0000063600000000, 0.0004883300000000 ] - [ -0.0000554000000000, 0.0000000600000000, 0.0000002500000000 ] - [ -0.0000573500000000, -0.0000000600000000, 0.0000003600000000 ] - [ 0.0011264500000000, -0.0004681700000000, -0.0111384400000000 ] - [ -0.0000047700000000, 0.0000506400000000, 0.0091013500000000 ] - [ -0.0267321000000000, 0.0000271300000000, 0.0000009400000000 ] - [ 0.0011281800000000, 0.0004680000000000, 0.0111098900000000 ] - [ -0.0014828100000000, 0.0000023300000000, -0.0000025800000000 ] - [ 0.0000223400000000, 0.0000000500000000, -0.0000058400000000 ] - [ 0.0000027200000000, 0.0000000200000000, 0.0000066100000000 ] - [ -0.0000057400000000, 0.0000014600000000, -0.0000024900000000 ] - [ 0.0000282800000000, -0.0000000900000000, -0.0000058000000000 ] - [ -0.0000164300000000, -0.0000066500000000, -0.0003594600000000 ] - [ -0.0000413600000000, -0.0000012500000000, 0.0000033600000000 ] - [ 0.0006831300000000, -0.0000012000000000, 0.0000064300000000 ] - [ 0.0000006300000000, 0.0000001100000000, -0.0000197000000000 ] - [ -0.0000143000000000, 0.0000055200000000, 0.0003545000000000 ] - [ -0.0011338000000000, -0.0000010300000000, 0.0000045800000000 ] - [ -0.0012767000000000, 0.0000007100000000, 0.0000020000000000 ] - [ 0.0000004300000000, 0.0000001100000000, -0.0000095200000000 ] - [ -0.0000018100000000, -0.0000000600000000, 0.0000262600000000 ] - [ -0.0000041400000000, -0.0000014600000000, -0.0000023800000000 ] - [ 0.0000005400000000, -0.0000001000000000, 0.0000101900000000 ] - [ -0.0000396700000000, 0.0000011700000000, 0.0000034300000000 ] - [ 0.0031737100000000, 0.0000061400000000, 0.0000920700000000 ] - [ 0.0003780400000000, -0.0001349100000000, 0.0011076900000000 ] - [ -0.0025419100000000, -0.0000024500000000, 0.0000071000000000 ] - [ 0.0002584500000000, -0.0000003100000000, 0.0000041000000000 ] - [ 0.0003846000000000, 0.0001407300000000, -0.0011212500000000 ] - [ 0.0000070700000000, -0.0000018800000000, 0.0000475000000000 ] - [ 0.0000006400000000, 0.0000032500000000, 0.0000217500000000 ] - [ -0.0005305600000000, 0.0000016600000000, -0.0000029200000000 ] - [ -0.0000507000000000, -0.0000028500000000, -0.0000031300000000 ] - [ -0.0008814800000000, -0.0000025500000000, 0.0000039900000000 ] - [ 0.0000078800000000, -0.0000033800000000, -0.0000230900000000 ] - [ 0.0000146800000000, 0.0000020900000000, -0.0000472400000000 ] - [ 0.0390817300000000, -0.0248139600000000, 0.0027567900000000 ] - [ 0.0073841900000000, 0.0067707200000000, -0.0005682400000000 ] - [ 0.0029220300000000, 0.0000194800000000, 0.0000278500000000 ] - [ 0.0046425200000000, -0.0000160100000000, -0.0000861600000000 ] - [ 0.0024226700000000, -0.0000041700000000, -0.0000259100000000 ] - [ 0.0070009500000000, -0.0063748900000000, 0.0005887900000000 ] - [ 0.0381054900000000, 0.0236607500000000, -0.0028430300000000 ] - [ 0.0007109200000000, 0.0003855500000000, 0.0007308500000000 ] - [ -0.0031779500000000, 0.0000039800000000, -0.0000114800000000 ] - [ 0.0001734100000000, 0.0000011800000000, 0.0000079800000000 ] - [ 0.0007163200000000, -0.0003845700000000, -0.0007229300000000 ] - [ -0.0000561200000000, 0.0000027700000000, -0.0000024000000000 ] - [ -0.0000043500000000, -0.0000035800000000, -0.0000013900000000 ] - [ -0.0000021300000000, -0.0000043500000000, -0.0000384400000000 ] - [ 0.0000040400000000, -0.0000037600000000, -0.0000004800000000 ] - [ -0.0000937200000000, -0.0000011500000000, 0.0000055100000000 ] - [ 0.0000007100000000, 0.0000044700000000, 0.0000248000000000 ] - [ 0.0002703800000000, -0.0003048600000000, -0.0007569400000000 ] - [ 0.0001730800000000, 0.0001084000000000, -0.0007046300000000 ] - [ 0.0000142700000000, 0.0000028700000000, 0.0000028700000000 ] - [ 0.0002181200000000, -0.0000024100000000, -0.0000038100000000 ] - [ 0.0000161700000000, -0.0000028500000000, 0.0000015400000000 ] - [ 0.0001834400000000, -0.0001115000000000, 0.0007034000000000 ] - [ 0.0002819400000000, 0.0003075700000000, 0.0007550800000000 ] - [ -0.0000022700000000, -0.0000000400000000, -0.0000035900000000 ] - [ -0.0000012300000000, 0.0000000000000000, 0.0000055600000000 ] - [ -0.0000046400000000, 0.0000036000000000, -0.0000001100000000 ] - [ -0.0000041900000000, 0.0000013100000000, -0.0000059400000000 ] - [ -0.0000041000000000, -0.0000013400000000, -0.0000077300000000 ] - [ 0.0000011900000000, -0.0000000100000000, 0.0000068200000000 ] - [ 0.0000033300000000, 0.0000000400000000, -0.0000018400000000 ] - [ 0.0000007100000000, 0.0000002000000000, -0.0000128100000000 ] - [ 0.0000049700000000, 0.0000037300000000, 0.0000008700000000 ] - [ -0.0000944800000000, 0.0000009400000000, 0.0000064200000000 ] - [ 0.0000063800000000, -0.0000002400000000, 0.0000172400000000 ] - [ 0.0003463600000000, 0.0000029300000000, -0.0000008200000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0015606800000000, -0.0022934200000000 ] - [ 0.0000000000000000, -0.0028434700000000, -0.0153785500000000 ] - [ 0.0000000000000000, -0.1014509600000000, -0.0139078300000000 ] - [ 0.0000000000000000, 0.0001523800000000, -0.0004447900000000 ] - [ -0.0001566000000000, -0.0000147600000000, 0.0009709200000000 ] - [ 0.0000000000000000, -0.0019237300000000, 0.0002481600000000 ] - [ 0.0000000000000000, 0.0000114800000000, 0.0004293700000000 ] - [ 0.0015494800000000, -0.0000097400000000, 0.0075481700000000 ] - [ 0.0001566000000000, -0.0000147600000000, 0.0009709200000000 ] - [ 0.0000000000000000, 0.0000358700000000, 0.0004126000000000 ] - [ 0.0000000000000000, -0.0000388100000000, 0.0004177200000000 ] - [ -0.0002969400000000, -0.0006146900000000, 0.0108835500000000 ] - [ -0.0015494800000000, -0.0000097400000000, 0.0075481700000000 ] - [ 0.0000000000000000, 0.0296672800000000, -0.0023214300000000 ] - [ 0.0002969400000000, -0.0006146900000000, 0.0108835500000000 ] - [ 0.0000000000000000, 0.0016355700000000, 0.0001560400000000 ] - [ 0.0000000000000000, -0.0000006400000000, 0.0004689200000000 ] - [ 0.0000000000000000, -0.0000006200000000, 0.0005045500000000 ] - [ 0.0000000000000000, 0.0001390600000000, 0.0005395000000000 ] - [ 0.0000000000000000, 0.0000033800000000, 0.0004830100000000 ] - [ -0.0001559600000000, 0.0000531100000000, 0.0008916100000000 ] - [ 0.0000000000000000, 0.0001065300000000, 0.0005533800000000 ] - [ 0.0000000000000000, 0.0000545600000000, 0.0000632300000000 ] - [ -0.0001480500000000, -0.0000002800000000, 0.0005697400000000 ] - [ 0.0001559600000000, 0.0000531100000000, 0.0008916100000000 ] - [ 0.0000000000000000, 0.0010465900000000, 0.0006285600000000 ] - [ 0.0000000000000000, -0.0012342200000000, 0.0008851500000000 ] - [ -0.0000325600000000, 0.0000004600000000, 0.0004243800000000 ] - [ 0.0001480500000000, -0.0000002800000000, 0.0005697400000000 ] - [ 0.0000000000000000, -0.0001405100000000, 0.0005389600000000 ] - [ 0.0000325600000000, 0.0000004600000000, 0.0004243800000000 ] - [ 0.0000000000000000, -0.0001044300000000, 0.0005447500000000 ] - [ 0.0000000000000000, 0.0070017100000000, -0.0008999200000000 ] - [ -0.0004033500000000, 0.0000684100000000, -0.0013452100000000 ] - [ 0.0000000000000000, 0.0032470200000000, 0.0004178500000000 ] - [ 0.0000000000000000, 0.0004830900000000, -0.0003563900000000 ] - [ 0.0004033500000000, 0.0000684100000000, -0.0013452100000000 ] - [ -0.0000966500000000, -0.0000004000000000, -0.0003743400000000 ] - [ 0.0000785600000000, 0.0000048500000000, -0.0002955200000000 ] - [ 0.0000000000000000, 0.0003583500000000, -0.0016747100000000 ] - [ 0.0000000000000000, 0.0000659700000000, -0.0003783900000000 ] - [ 0.0000000000000000, -0.0006110300000000, -0.0029287200000000 ] - [ -0.0000785600000000, 0.0000048500000000, -0.0002955200000000 ] - [ 0.0000966500000000, -0.0000004000000000, -0.0003743400000000 ] - [ -0.0231769000000000, 0.0221450900000000, -0.0038993700000000 ] - [ 0.0064956600000000, 0.0123627700000000, 0.0029553800000000 ] - [ 0.0000000000000000, -0.0041954100000000, -0.0016702000000000 ] - [ 0.0000000000000000, 0.0080103900000000, 0.0047538600000000 ] - [ 0.0000000000000000, -0.0030236800000000, 0.0004381000000000 ] - [ -0.0064956600000000, 0.0123627700000000, 0.0029553800000000 ] - [ 0.0231769000000000, 0.0221450900000000, -0.0038993700000000 ] - [ 0.0001296500000000, 0.0003310600000000, 0.0007266700000000 ] - [ 0.0000000000000000, -0.0039342500000000, 0.0005977500000000 ] - [ 0.0000000000000000, -0.0003763100000000, -0.0004123200000000 ] - [ -0.0001296500000000, 0.0003310600000000, 0.0007266700000000 ] - [ 0.0000000000000000, -0.0000690400000000, -0.0003871100000000 ] - [ 0.0000000000000000, 0.0000699300000000, -0.0003335500000000 ] - [ -0.0000562200000000, -0.0000020100000000, -0.0003513800000000 ] - [ 0.0000000000000000, -0.0000923200000000, -0.0003344900000000 ] - [ 0.0000000000000000, -0.0000430100000000, -0.0003865000000000 ] - [ 0.0000562200000000, -0.0000020100000000, -0.0003513800000000 ] - [ -0.0004339300000000, 0.0001530700000000, 0.0003298100000000 ] - [ 0.0002407000000000, 0.0002223100000000, -0.0009841500000000 ] - [ 0.0000000000000000, 0.0000258000000000, -0.0002994300000000 ] - [ 0.0000000000000000, -0.0001414600000000, -0.0003164800000000 ] - [ 0.0000000000000000, -0.0000231200000000, -0.0002998100000000 ] - [ -0.0002407000000000, 0.0002223100000000, -0.0009841500000000 ] - [ 0.0004339300000000, 0.0001530700000000, 0.0003298100000000 ] - [ 0.0000343800000000, 0.0000001100000000, -0.0002960700000000 ] - [ 0.0000641600000000, 0.0000001700000000, -0.0003647700000000 ] - [ 0.0000000000000000, -0.0000692700000000, -0.0003305000000000 ] - [ 0.0000000000000000, 0.0000591200000000, -0.0003759500000000 ] - [ 0.0000000000000000, -0.0000587800000000, -0.0003777500000000 ] - [ -0.0000641600000000, 0.0000001700000000, -0.0003647700000000 ] - [ -0.0000343800000000, 0.0000001100000000, -0.0002960700000000 ] - [ -0.0000391300000000, 0.0000003300000000, -0.0003110300000000 ] - [ 0.0000000000000000, 0.0000933700000000, -0.0003361700000000 ] - [ 0.0000000000000000, 0.0000466100000000, -0.0003392900000000 ] - [ 0.0000391300000000, 0.0000003300000000, -0.0003110300000000 ] - [ 0.0000000000000000, 0.0002220000000000, -0.0004545400000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0015958500000000, 0.0022823700000000 ] - [ 0.0000000000000000, 0.0028756000000000, 0.0153620700000000 ] - [ 0.0000000000000000, 0.1018148400000000, 0.0138724500000000 ] - [ 0.0000000000000000, -0.0002025900000000, 0.0004242600000000 ] - [ 0.0001541800000000, 0.0000154400000000, -0.0009769300000000 ] - [ 0.0000000000000000, 0.0019166800000000, -0.0002470200000000 ] - [ 0.0000000000000000, -0.0000128600000000, -0.0004178900000000 ] - [ -0.0015359200000000, -0.0000080800000000, -0.0075098600000000 ] - [ -0.0001541800000000, 0.0000154400000000, -0.0009769300000000 ] - [ 0.0000000000000000, -0.0000355700000000, -0.0004129500000000 ] - [ 0.0000000000000000, 0.0000388000000000, -0.0004179300000000 ] - [ 0.0002917100000000, 0.0006333000000000, -0.0109174500000000 ] - [ 0.0015359200000000, -0.0000080800000000, -0.0075098600000000 ] - [ 0.0000000000000000, -0.0298020100000000, 0.0023178600000000 ] - [ -0.0002917100000000, 0.0006333000000000, -0.0109174500000000 ] - [ 0.0000000000000000, -0.0016323200000000, -0.0001621200000000 ] - [ 0.0000000000000000, 0.0000008500000000, -0.0004806700000000 ] - [ 0.0000000000000000, 0.0000007700000000, -0.0004930000000000 ] - [ 0.0000000000000000, -0.0001370700000000, -0.0005459100000000 ] - [ 0.0000000000000000, -0.0000033700000000, -0.0004948000000000 ] - [ 0.0001548600000000, -0.0000539700000000, -0.0008966600000000 ] - [ 0.0000000000000000, -0.0001084100000000, -0.0005470700000000 ] - [ 0.0000000000000000, -0.0000558200000000, -0.0000538300000000 ] - [ 0.0001498400000000, 0.0000004600000000, -0.0005636200000000 ] - [ -0.0001548600000000, -0.0000539700000000, -0.0008966600000000 ] - [ 0.0000000000000000, -0.0010439000000000, -0.0006232700000000 ] - [ 0.0000000000000000, 0.0012311500000000, -0.0008780500000000 ] - [ 0.0000325600000000, -0.0000002800000000, -0.0004244000000000 ] - [ -0.0001498400000000, 0.0000004600000000, -0.0005636200000000 ] - [ 0.0000000000000000, 0.0001388200000000, -0.0005451400000000 ] - [ -0.0000325600000000, -0.0000002800000000, -0.0004244000000000 ] - [ 0.0000000000000000, 0.0001065200000000, -0.0005385400000000 ] - [ 0.0000000000000000, -0.0069803700000000, 0.0010635000000000 ] - [ 0.0003971700000000, -0.0000634600000000, 0.0013319000000000 ] - [ 0.0000000000000000, -0.0032679500000000, -0.0003833100000000 ] - [ 0.0000000000000000, -0.0004831000000000, 0.0003656600000000 ] - [ -0.0003971700000000, -0.0000634600000000, 0.0013319000000000 ] - [ 0.0000868300000000, 0.0000007200000000, 0.0003748900000000 ] - [ -0.0000883300000000, -0.0000048500000000, 0.0002951200000000 ] - [ 0.0000000000000000, -0.0003495600000000, 0.0016585700000000 ] - [ 0.0000000000000000, -0.0000701200000000, 0.0003740300000000 ] - [ 0.0000000000000000, 0.0006069100000000, 0.0029246500000000 ] - [ 0.0000883300000000, -0.0000048500000000, 0.0002951200000000 ] - [ -0.0000868300000000, 0.0000007200000000, 0.0003748900000000 ] - [ 0.0241698500000000, -0.0228765200000000, 0.0038531000000000 ] - [ -0.0059326500000000, -0.0117576100000000, -0.0028912900000000 ] - [ 0.0000000000000000, 0.0042134500000000, 0.0016920500000000 ] - [ 0.0000000000000000, -0.0080460400000000, -0.0048857800000000 ] - [ 0.0000000000000000, 0.0030204600000000, -0.0004689900000000 ] - [ 0.0059326500000000, -0.0117576100000000, -0.0028912900000000 ] - [ -0.0241698500000000, -0.0228765200000000, 0.0038531000000000 ] - [ -0.0001348200000000, -0.0003328800000000, -0.0007194700000000 ] - [ 0.0000000000000000, 0.0039421400000000, -0.0006029600000000 ] - [ 0.0000000000000000, 0.0003776100000000, 0.0004289600000000 ] - [ 0.0001348200000000, -0.0003328800000000, -0.0007194700000000 ] - [ 0.0000000000000000, 0.0000732000000000, 0.0003844700000000 ] - [ 0.0000000000000000, -0.0000794900000000, 0.0003317000000000 ] - [ 0.0000545500000000, 0.0000022900000000, 0.0003380700000000 ] - [ 0.0000000000000000, 0.0000827400000000, 0.0003338000000000 ] - [ 0.0000000000000000, 0.0000414100000000, 0.0003982800000000 ] - [ -0.0000545500000000, 0.0000022900000000, 0.0003380700000000 ] - [ 0.0004194400000000, -0.0001480700000000, -0.0003285000000000 ] - [ -0.0002527300000000, -0.0002245700000000, 0.0009814200000000 ] - [ 0.0000000000000000, -0.0000216200000000, 0.0003043600000000 ] - [ 0.0000000000000000, 0.0001377400000000, 0.0003105800000000 ] - [ 0.0000000000000000, 0.0000192500000000, 0.0003021600000000 ] - [ 0.0002527300000000, -0.0002245700000000, 0.0009814200000000 ] - [ -0.0004194400000000, -0.0001480700000000, -0.0003285000000000 ] - [ -0.0000384700000000, 0.0000000400000000, 0.0002924600000000 ] - [ -0.0000657300000000, -0.0000000300000000, 0.0003782500000000 ] - [ 0.0000000000000000, 0.0000791700000000, 0.0003312100000000 ] - [ 0.0000000000000000, -0.0000574400000000, 0.0003643000000000 ] - [ 0.0000000000000000, 0.0000574500000000, 0.0003627500000000 ] - [ 0.0000657300000000, -0.0000000300000000, 0.0003782500000000 ] - [ 0.0000384700000000, 0.0000000400000000, 0.0002924600000000 ] - [ 0.0000350700000000, -0.0000003900000000, 0.0003145500000000 ] - [ 0.0000000000000000, -0.0000835300000000, 0.0003382000000000 ] - [ 0.0000000000000000, -0.0000448800000000, 0.0003537300000000 ] - [ -0.0000350700000000, -0.0000003900000000, 0.0003145500000000 ] - [ 0.0000000000000000, -0.0002164000000000, 0.0004541000000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0109035700000000, 0.0049157400000000 ] - [ 0.0000000000000000, -0.0039655200000000, -0.0057158000000000 ] - [ 0.0000000000000000, -0.0141487800000000, -0.0854339200000000 ] - [ 0.0000000000000000, -0.0119833300000000, 0.0049671100000000 ] - [ -0.0008954400000000, 0.0003563300000000, 0.0020995800000000 ] - [ 0.0000000000000000, 0.0002432800000000, -0.0030489100000000 ] - [ 0.0000000000000000, -0.0004040600000000, 0.0019721200000000 ] - [ -0.0075507400000000, 0.0091143100000000, -0.0039275800000000 ] - [ 0.0008954400000000, 0.0003563300000000, 0.0020995800000000 ] - [ 0.0000000000000000, -0.0000866100000000, 0.0015098400000000 ] - [ 0.0000000000000000, 0.0000825000000000, 0.0014055600000000 ] - [ -0.0096894900000000, 0.0104037100000000, -0.0023813600000000 ] - [ 0.0075507400000000, 0.0091143100000000, -0.0039275800000000 ] - [ 0.0000000000000000, 0.0023255000000000, -0.0071828800000000 ] - [ 0.0096894900000000, 0.0104037100000000, -0.0023813600000000 ] - [ 0.0000000000000000, -0.0001556300000000, 0.0004374700000000 ] - [ 0.0000000000000000, -0.0000014600000000, 0.0018673800000000 ] - [ 0.0000000000000000, -0.0000096200000000, 0.0018926300000000 ] - [ 0.0000000000000000, 0.0005447800000000, 0.0020308700000000 ] - [ 0.0000000000000000, 0.0000021600000000, 0.0018935200000000 ] - [ -0.0009763200000000, 0.0004910600000000, 0.0021002500000000 ] - [ 0.0000000000000000, 0.0005483600000000, 0.0018955100000000 ] - [ 0.0000000000000000, -0.0000896000000000, 0.0020629200000000 ] - [ -0.0005648100000000, 0.0000228700000000, 0.0020632700000000 ] - [ 0.0009763200000000, 0.0004910600000000, 0.0021002500000000 ] - [ 0.0000000000000000, -0.0001461300000000, 0.0008483500000000 ] - [ 0.0000000000000000, -0.0000202800000000, -0.0023596700000000 ] - [ -0.0001287100000000, 0.0000124800000000, 0.0015528800000000 ] - [ 0.0005648100000000, 0.0000228700000000, 0.0020632700000000 ] - [ 0.0000000000000000, -0.0005441700000000, 0.0020411800000000 ] - [ 0.0001287100000000, 0.0000124800000000, 0.0015528800000000 ] - [ 0.0000000000000000, -0.0005397800000000, 0.0020227100000000 ] - [ 0.0000000000000000, 0.0004141100000000, 0.0280011200000000 ] - [ -0.0016887400000000, 0.0014243500000000, -0.0015110300000000 ] - [ 0.0000000000000000, 0.0001133300000000, 0.0022845600000000 ] - [ 0.0000000000000000, 0.0005149300000000, -0.0021523900000000 ] - [ 0.0016887400000000, 0.0014243500000000, -0.0015110300000000 ] - [ -0.0003617000000000, 0.0000500200000000, -0.0012747700000000 ] - [ 0.0002434600000000, -0.0000434900000000, -0.0012315600000000 ] - [ 0.0000000000000000, -0.0016546000000000, 0.0011732500000000 ] - [ 0.0000000000000000, 0.0000773300000000, -0.0010007300000000 ] - [ 0.0000000000000000, 0.0000677500000000, 0.0033902300000000 ] - [ -0.0002434600000000, -0.0000434900000000, -0.0012315600000000 ] - [ 0.0003617000000000, 0.0000500200000000, -0.0012747700000000 ] - [ -0.0004634300000000, -0.0018757900000000, 0.0103193900000000 ] - [ -0.0010702000000000, 0.0013014100000000, 0.0093686900000000 ] - [ 0.0000000000000000, 0.0009161900000000, 0.0025090700000000 ] - [ 0.0000000000000000, 0.0019281200000000, 0.0277517800000000 ] - [ 0.0000000000000000, -0.0002525000000000, 0.0029348400000000 ] - [ 0.0010702000000000, 0.0013014100000000, 0.0093686900000000 ] - [ 0.0004634300000000, -0.0018757900000000, 0.0103193900000000 ] - [ -0.0017741000000000, -0.0018064800000000, -0.0002798700000000 ] - [ 0.0000000000000000, -0.0005597500000000, 0.0053656800000000 ] - [ 0.0000000000000000, -0.0003219500000000, -0.0011909900000000 ] - [ 0.0017741000000000, -0.0018064800000000, -0.0002798700000000 ] - [ 0.0000000000000000, -0.0001190700000000, -0.0009169300000000 ] - [ 0.0000000000000000, 0.0002966800000000, -0.0012429000000000 ] - [ -0.0001681500000000, -0.0000588600000000, -0.0014026200000000 ] - [ 0.0000000000000000, -0.0003068800000000, -0.0012502400000000 ] - [ 0.0000000000000000, 0.0001580300000000, -0.0010937400000000 ] - [ 0.0001681500000000, -0.0000588600000000, -0.0014026200000000 ] - [ 0.0013356800000000, -0.0013552800000000, -0.0010613900000000 ] - [ 0.0015099000000000, 0.0012394000000000, -0.0013656900000000 ] - [ 0.0000000000000000, 0.0001232000000000, -0.0010988100000000 ] - [ 0.0000000000000000, -0.0000378000000000, -0.0009344200000000 ] - [ 0.0000000000000000, -0.0001347800000000, -0.0011395500000000 ] - [ -0.0015099000000000, 0.0012394000000000, -0.0013656900000000 ] - [ -0.0013356800000000, -0.0013552800000000, -0.0010613900000000 ] - [ 0.0001318200000000, -0.0000021900000000, -0.0011088200000000 ] - [ 0.0002420200000000, -0.0000012100000000, -0.0013916700000000 ] - [ 0.0000000000000000, -0.0002987100000000, -0.0012477900000000 ] - [ 0.0000000000000000, 0.0002413100000000, -0.0013929200000000 ] - [ 0.0000000000000000, -0.0002424500000000, -0.0013966500000000 ] - [ -0.0002420200000000, -0.0000012100000000, -0.0013916700000000 ] - [ -0.0001318200000000, -0.0000021900000000, -0.0011088200000000 ] - [ -0.0001265600000000, 0.0000081600000000, -0.0010853600000000 ] - [ 0.0000000000000000, 0.0003041300000000, -0.0012737000000000 ] - [ 0.0000000000000000, -0.0002094800000000, -0.0012556500000000 ] - [ 0.0001265600000000, 0.0000081600000000, -0.0010853600000000 ] - [ 0.0000000000000000, -0.0003267500000000, -0.0018095900000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0108883700000000, -0.0048783300000000 ] - [ 0.0000000000000000, 0.0039853600000000, 0.0057842400000000 ] - [ 0.0000000000000000, 0.0136286600000000, 0.0855160900000000 ] - [ 0.0000000000000000, 0.0119976800000000, -0.0050259700000000 ] - [ 0.0008936300000000, -0.0003577000000000, -0.0021040800000000 ] - [ 0.0000000000000000, -0.0002511400000000, 0.0030685600000000 ] - [ 0.0000000000000000, 0.0004049300000000, -0.0019598200000000 ] - [ 0.0075065900000000, -0.0090592700000000, 0.0039204600000000 ] - [ -0.0008936300000000, -0.0003577000000000, -0.0021040800000000 ] - [ 0.0000000000000000, 0.0000866300000000, -0.0015090600000000 ] - [ 0.0000000000000000, -0.0000825300000000, -0.0014043000000000 ] - [ 0.0097542700000000, -0.0104733700000000, 0.0023884800000000 ] - [ -0.0075065900000000, -0.0090592700000000, 0.0039204600000000 ] - [ 0.0000000000000000, -0.0023130000000000, 0.0071712400000000 ] - [ -0.0097542700000000, -0.0104733700000000, 0.0023884800000000 ] - [ 0.0000000000000000, 0.0001618400000000, -0.0004309900000000 ] - [ 0.0000000000000000, 0.0000015300000000, -0.0018790300000000 ] - [ 0.0000000000000000, 0.0000095600000000, -0.0018793300000000 ] - [ 0.0000000000000000, -0.0005414400000000, -0.0020356400000000 ] - [ 0.0000000000000000, -0.0000023300000000, -0.0019051600000000 ] - [ 0.0009722700000000, -0.0004899900000000, -0.0021033100000000 ] - [ 0.0000000000000000, -0.0005514400000000, -0.0018894300000000 ] - [ 0.0000000000000000, 0.0000872400000000, -0.0020519200000000 ] - [ 0.0005678300000000, -0.0000229700000000, -0.0020569000000000 ] - [ -0.0009722700000000, -0.0004899900000000, -0.0021033100000000 ] - [ 0.0000000000000000, 0.0001458900000000, -0.0008438800000000 ] - [ 0.0000000000000000, 0.0000192500000000, 0.0023543200000000 ] - [ 0.0001286100000000, -0.0000124000000000, -0.0015521400000000 ] - [ -0.0005678300000000, -0.0000229700000000, -0.0020569000000000 ] - [ 0.0000000000000000, 0.0005407900000000, -0.0020457000000000 ] - [ -0.0001286100000000, -0.0000124000000000, -0.0015521400000000 ] - [ 0.0000000000000000, 0.0005427600000000, -0.0020162000000000 ] - [ 0.0000000000000000, -0.0002521700000000, -0.0300102600000000 ] - [ 0.0016865600000000, -0.0014258300000000, 0.0015005600000000 ] - [ 0.0000000000000000, -0.0001191400000000, -0.0022977000000000 ] - [ 0.0000000000000000, -0.0005171200000000, 0.0021647700000000 ] - [ -0.0016865600000000, -0.0014258300000000, 0.0015005600000000 ] - [ 0.0003548400000000, -0.0000500600000000, 0.0012753700000000 ] - [ -0.0002498900000000, 0.0000435700000000, 0.0012304200000000 ] - [ 0.0000000000000000, 0.0016471500000000, -0.0011634300000000 ] - [ 0.0000000000000000, -0.0000826000000000, 0.0009939500000000 ] - [ 0.0000000000000000, -0.0000714500000000, -0.0033786700000000 ] - [ 0.0002498900000000, 0.0000435700000000, 0.0012304200000000 ] - [ -0.0003548400000000, -0.0000500600000000, 0.0012753700000000 ] - [ 0.0002495000000000, 0.0020701400000000, -0.0102988700000000 ] - [ 0.0009681800000000, -0.0014023200000000, -0.0093891300000000 ] - [ 0.0000000000000000, -0.0009175000000000, -0.0025217100000000 ] - [ 0.0000000000000000, -0.0017474700000000, -0.0258644300000000 ] - [ 0.0000000000000000, 0.0002410600000000, -0.0029401900000000 ] - [ -0.0009681800000000, -0.0014023200000000, -0.0093891300000000 ] - [ -0.0002495000000000, 0.0020701400000000, -0.0102988700000000 ] - [ 0.0017774600000000, 0.0018127100000000, 0.0002881100000000 ] - [ 0.0000000000000000, 0.0005723500000000, -0.0053842400000000 ] - [ 0.0000000000000000, 0.0003240200000000, 0.0012052800000000 ] - [ -0.0017774600000000, 0.0018127100000000, 0.0002881100000000 ] - [ 0.0000000000000000, 0.0001244300000000, 0.0009120900000000 ] - [ 0.0000000000000000, -0.0003034000000000, 0.0012404700000000 ] - [ 0.0001652900000000, 0.0000587600000000, 0.0013894200000000 ] - [ 0.0000000000000000, 0.0002998800000000, 0.0012495900000000 ] - [ 0.0000000000000000, -0.0001610000000000, 0.0011055800000000 ] - [ -0.0001652900000000, 0.0000587600000000, 0.0013894200000000 ] - [ -0.0013435900000000, 0.0013548700000000, 0.0010596000000000 ] - [ -0.0015162200000000, -0.0012379200000000, 0.0013599400000000 ] - [ 0.0000000000000000, -0.0001177600000000, 0.0011045400000000 ] - [ 0.0000000000000000, 0.0000322300000000, 0.0009280600000000 ] - [ 0.0000000000000000, 0.0001293800000000, 0.0011428500000000 ] - [ 0.0015162200000000, -0.0012379200000000, 0.0013599400000000 ] - [ 0.0013435900000000, 0.0013548700000000, 0.0010596000000000 ] - [ -0.0001371800000000, 0.0000021800000000, 0.0011038600000000 ] - [ -0.0002447300000000, 0.0000012100000000, 0.0014042400000000 ] - [ 0.0000000000000000, 0.0003054300000000, 0.0012478900000000 ] - [ 0.0000000000000000, -0.0002384600000000, 0.0013814200000000 ] - [ 0.0000000000000000, 0.0002395000000000, 0.0013815600000000 ] - [ 0.0002447300000000, 0.0000012100000000, 0.0014042400000000 ] - [ 0.0001371800000000, 0.0000021800000000, 0.0011038600000000 ] - [ 0.0001212000000000, -0.0000081400000000, 0.0010898400000000 ] - [ 0.0000000000000000, -0.0002971700000000, 0.0012756200000000 ] - [ 0.0000000000000000, 0.0002118900000000, 0.0012694400000000 ] - [ -0.0001212000000000, -0.0000081400000000, 0.0010898400000000 ] - [ 0.0000000000000000, 0.0003323600000000, 0.0018061200000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000026800000000, -0.0000000100000000, -0.0000062900000000 ] - [ 0.0000478300000000, -0.0000003200000000, 0.0000062600000000 ] - [ -0.0000552400000000, 0.0000013000000000, -0.0000027900000000 ] - [ 0.0008432500000000, 0.0000016000000000, -0.0000069200000000 ] - [ -0.0006196800000000, 0.0004669000000000, -0.0104267100000000 ] - [ -0.0011336200000000, -0.0000007600000000, 0.0000066800000000 ] - [ 0.0159567100000000, 0.0000334600000000, -0.0000145000000000 ] - [ 0.0000015600000000, -0.0000000700000000, -0.0000096700000000 ] - [ -0.0006284100000000, -0.0004693000000000, 0.0104502600000000 ] - [ -0.0680755900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0253297200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000149900000000, 0.0000008700000000, -0.0002725200000000 ] - [ -0.0000010600000000, 0.0000000800000000, 0.0000151800000000 ] - [ -0.0000572300000000, -0.0000013100000000, -0.0000029600000000 ] - [ 0.0000150300000000, -0.0000008700000000, 0.0002727400000000 ] - [ -0.0012766100000000, 0.0000024400000000, 0.0000005600000000 ] - [ 0.0159567100000000, -0.0000334600000000, 0.0000145000000000 ] - [ 0.0008432500000000, -0.0000016000000000, 0.0000069200000000 ] - [ -0.0011336200000000, 0.0000007600000000, -0.0000066800000000 ] - [ 0.0000478300000000, 0.0000003200000000, -0.0000062600000000 ] - [ -0.0000010600000000, -0.0000000800000000, -0.0000151800000000 ] - [ -0.0000552400000000, -0.0000013000000000, 0.0000027900000000 ] - [ 0.0000026800000000, 0.0000000100000000, 0.0000062900000000 ] - [ -0.0006284100000000, 0.0004693000000000, -0.0104502600000000 ] - [ 0.0000015600000000, 0.0000000700000000, 0.0000096700000000 ] - [ -0.0000049200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000033300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000150300000000, 0.0000008700000000, -0.0002727400000000 ] - [ -0.0006196800000000, -0.0004669000000000, 0.0104267100000000 ] - [ -0.0012766100000000, -0.0000024400000000, -0.0000005600000000 ] - [ 0.0000149900000000, -0.0000008700000000, 0.0002725200000000 ] - [ -0.0000572300000000, 0.0000013100000000, 0.0000029600000000 ] - [ -0.0001233000000000, -0.0000042800000000, -0.0000012900000000 ] - [ 0.0002666400000000, 0.0003444800000000, -0.0009809100000000 ] - [ 0.0001879900000000, -0.0000044500000000, 0.0000000400000000 ] - [ -0.0014933100000000, 0.0000003400000000, 0.0000011700000000 ] - [ 0.0002698400000000, -0.0003464500000000, 0.0009665500000000 ] - [ 0.0126385700000000, 0.0108256300000000, 0.0004696900000000 ] - [ 0.0126385700000000, -0.0108256300000000, -0.0004696900000000 ] - [ -0.0000010000000000, 0.0000032700000000, 0.0000031200000000 ] - [ 0.0076088500000000, 0.0000011900000000, -0.0001495400000000 ] - [ -0.0000011600000000, -0.0000032800000000, 0.0000019200000000 ] - [ 0.0120560300000000, 0.0102289400000000, 0.0004283400000000 ] - [ 0.0120560300000000, -0.0102289400000000, -0.0004283400000000 ] - [ 0.0000162500000000, 0.0000039000000000, -0.0000388500000000 ] - [ 0.0000047300000000, -0.0000010300000000, -0.0000163700000000 ] - [ -0.0001257600000000, 0.0000044100000000, 0.0000008600000000 ] - [ 0.0000063700000000, 0.0000012700000000, -0.0000059300000000 ] - [ 0.0000074400000000, -0.0000012600000000, -0.0000076100000000 ] - [ 0.0000073200000000, 0.0000010800000000, 0.0000298900000000 ] - [ 0.0000228200000000, -0.0000037900000000, 0.0000337900000000 ] - [ 0.0001043300000000, -0.0000118700000000, -0.0003964800000000 ] - [ 0.0001217300000000, 0.0000042800000000, 0.0000004900000000 ] - [ -0.0022655000000000, 0.0000033100000000, 0.0000177200000000 ] - [ 0.0001106800000000, 0.0000107600000000, 0.0004007500000000 ] - [ 0.0041768100000000, -0.0000061000000000, -0.0000190500000000 ] - [ 0.0001217300000000, -0.0000042800000000, -0.0000004900000000 ] - [ 0.0000047300000000, 0.0000010300000000, 0.0000163700000000 ] - [ -0.0001257600000000, -0.0000044100000000, -0.0000008600000000 ] - [ 0.0000063700000000, -0.0000012700000000, 0.0000059300000000 ] - [ 0.0000073200000000, -0.0000010800000000, -0.0000298900000000 ] - [ -0.0000042600000000, 0.0000000300000000, -0.0000000500000000 ] - [ -0.0000042600000000, -0.0000000300000000, 0.0000000500000000 ] - [ 0.0076088500000000, -0.0000011900000000, 0.0001495400000000 ] - [ -0.0000010000000000, -0.0000032700000000, -0.0000031200000000 ] - [ 0.0041768100000000, 0.0000061000000000, 0.0000190500000000 ] - [ 0.0000044900000000, 0.0000000000000000, -0.0000004000000000 ] - [ 0.0000044900000000, 0.0000000000000000, 0.0000004000000000 ] - [ 0.0001043300000000, 0.0000118700000000, 0.0003964800000000 ] - [ 0.0002666400000000, -0.0003444800000000, 0.0009809100000000 ] - [ 0.0001879900000000, 0.0000044500000000, -0.0000000400000000 ] - [ -0.0014933100000000, -0.0000003400000000, -0.0000011700000000 ] - [ -0.0022655000000000, -0.0000033100000000, -0.0000177200000000 ] - [ 0.0002698400000000, 0.0003464500000000, -0.0009665500000000 ] - [ 0.0001106800000000, -0.0000107600000000, -0.0004007500000000 ] - [ 0.0000162500000000, -0.0000039000000000, 0.0000388500000000 ] - [ -0.0001233000000000, 0.0000042800000000, 0.0000012900000000 ] - [ 0.0000074400000000, 0.0000012600000000, 0.0000076100000000 ] - [ 0.0000228200000000, 0.0000037900000000, -0.0000337900000000 ] - [ -0.0000011600000000, 0.0000032800000000, -0.0000019200000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0000005400000000, -0.0001065400000000 ] - [ 0.0000000000000000, -0.0000147500000000, -0.0001087100000000 ] - [ 0.0000000000000000, 0.0000370200000000, -0.0000894300000000 ] - [ 0.0000000000000000, 0.0000218600000000, 0.0002620300000000 ] - [ 0.0002923700000000, 0.0011391800000000, -0.0097113800000000 ] - [ 0.0000000000000000, 0.0010433300000000, -0.0001404300000000 ] - [ 0.0000000000000000, -0.0028105000000000, 0.0151585900000000 ] - [ 0.0000340500000000, 0.0000005900000000, -0.0001258600000000 ] - [ -0.0002923700000000, 0.0011391800000000, -0.0097113800000000 ] - [ 0.0000000000000000, -0.0858623000000000, 0.0131816200000000 ] - [ 0.0000000000000000, 0.0286740800000000, -0.0008568100000000 ] - [ 0.0000770000000000, 0.0000152200000000, -0.0004058100000000 ] - [ -0.0000340500000000, 0.0000005900000000, -0.0001258600000000 ] - [ 0.0000000000000000, -0.0000404900000000, -0.0000853100000000 ] - [ -0.0000770000000000, 0.0000152200000000, -0.0004058100000000 ] - [ 0.0000000000000000, -0.0012298000000000, 0.0000230100000000 ] - [ 0.0000000000000000, -0.0028506200000000, 0.0151218900000000 ] - [ 0.0000000000000000, 0.0000192200000000, 0.0002766100000000 ] - [ 0.0000000000000000, 0.0010469600000000, -0.0001517000000000 ] - [ 0.0000000000000000, -0.0000139600000000, -0.0001209400000000 ] - [ 0.0000310400000000, 0.0000005700000000, -0.0001313900000000 ] - [ 0.0000000000000000, 0.0000340900000000, -0.0000838400000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0000941600000000 ] - [ 0.0002964300000000, 0.0011156000000000, -0.0097322300000000 ] - [ -0.0000310400000000, 0.0000005700000000, -0.0001313900000000 ] - [ 0.0000000000000000, -0.0000005800000000, -0.0000841200000000 ] - [ 0.0000000000000000, -0.0000015000000000, -0.0000845700000000 ] - [ 0.0000768700000000, 0.0000148600000000, -0.0004065600000000 ] - [ -0.0002964300000000, 0.0011156000000000, -0.0097322300000000 ] - [ 0.0000000000000000, -0.0012360300000000, 0.0000165000000000 ] - [ -0.0000768700000000, 0.0000148600000000, -0.0004065600000000 ] - [ 0.0000000000000000, -0.0000375400000000, -0.0000796600000000 ] - [ 0.0000000000000000, 0.0001342900000000, 0.0000144500000000 ] - [ -0.0001889200000000, 0.0000882300000000, -0.0008140500000000 ] - [ 0.0000000000000000, 0.0002622100000000, 0.0001499400000000 ] - [ 0.0000000000000000, 0.0024581100000000, -0.0001845800000000 ] - [ 0.0001889200000000, 0.0000882300000000, -0.0008140500000000 ] - [ 0.0111363000000000, 0.0140353200000000, -0.0025326800000000 ] - [ -0.0104610400000000, 0.0134522700000000, -0.0025218100000000 ] - [ 0.0000000000000000, -0.0000058100000000, 0.0000666200000000 ] - [ 0.0000000000000000, 0.0050975900000000, 0.0029740200000000 ] - [ 0.0000000000000000, 0.0000056600000000, 0.0000654200000000 ] - [ 0.0104610400000000, 0.0134522700000000, -0.0025218100000000 ] - [ -0.0111363000000000, 0.0140353200000000, -0.0025326800000000 ] - [ -0.0000201800000000, -0.0000010900000000, 0.0000191200000000 ] - [ -0.0000305500000000, 0.0000030200000000, 0.0001178900000000 ] - [ 0.0000000000000000, -0.0001448100000000, 0.0000040600000000 ] - [ 0.0000000000000000, -0.0000240000000000, 0.0000731200000000 ] - [ 0.0000000000000000, 0.0000252800000000, 0.0000730400000000 ] - [ 0.0000305500000000, 0.0000030200000000, 0.0001178900000000 ] - [ 0.0000201800000000, -0.0000010900000000, 0.0000191200000000 ] - [ 0.0000782900000000, 0.0000369700000000, 0.0005433600000000 ] - [ 0.0000000000000000, -0.0001943700000000, 0.0001181300000000 ] - [ 0.0000000000000000, -0.0031127700000000, -0.0004912300000000 ] - [ -0.0000782900000000, 0.0000369700000000, 0.0005433600000000 ] - [ 0.0000000000000000, -0.0029383500000000, 0.0016941400000000 ] - [ 0.0000000000000000, -0.0001997800000000, 0.0001161400000000 ] - [ 0.0000276300000000, 0.0000029500000000, 0.0001059000000000 ] - [ 0.0000000000000000, -0.0001500800000000, 0.0000039700000000 ] - [ 0.0000000000000000, -0.0000268700000000, 0.0000834800000000 ] - [ -0.0000276300000000, 0.0000029500000000, 0.0001059000000000 ] - [ 0.0000144500000000, -0.0000002500000000, 0.0000700400000000 ] - [ -0.0000196500000000, -0.0000003100000000, 0.0000683800000000 ] - [ 0.0000000000000000, 0.0051192600000000, 0.0032697500000000 ] - [ 0.0000000000000000, -0.0000102500000000, 0.0000603600000000 ] - [ 0.0000000000000000, -0.0029298300000000, 0.0017133000000000 ] - [ 0.0000196500000000, -0.0000003100000000, 0.0000683800000000 ] - [ -0.0000144500000000, -0.0000002500000000, 0.0000700400000000 ] - [ -0.0000825400000000, 0.0000379300000000, 0.0005400900000000 ] - [ 0.0001828400000000, 0.0000922900000000, -0.0008018800000000 ] - [ 0.0000000000000000, 0.0002681700000000, 0.0001483800000000 ] - [ 0.0000000000000000, 0.0024613000000000, -0.0001719400000000 ] - [ 0.0000000000000000, -0.0031146200000000, -0.0005115100000000 ] - [ -0.0001828400000000, 0.0000922900000000, -0.0008018800000000 ] - [ 0.0000825400000000, 0.0000379300000000, 0.0005400900000000 ] - [ 0.0000156100000000, -0.0000011100000000, 0.0000241300000000 ] - [ 0.0000000000000000, 0.0001394600000000, 0.0000181200000000 ] - [ 0.0000000000000000, 0.0000281400000000, 0.0000867300000000 ] - [ -0.0000156100000000, -0.0000011100000000, 0.0000241300000000 ] - [ 0.0000000000000000, 0.0000101300000000, 0.0000615100000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000095500000000, 0.0014216100000000 ] - [ 0.0000000000000000, 0.0002204000000000, 0.0015532600000000 ] - [ 0.0000000000000000, 0.0004150800000000, 0.0015049300000000 ] - [ 0.0000000000000000, -0.0001076500000000, 0.0020295000000000 ] - [ -0.0109350500000000, -0.0111563600000000, -0.0023874300000000 ] - [ 0.0000000000000000, 0.0006234100000000, 0.0008496500000000 ] - [ 0.0000000000000000, 0.0046838400000000, -0.0046285700000000 ] - [ -0.0004221700000000, -0.0000099000000000, 0.0015543900000000 ] - [ 0.0109350500000000, -0.0111563600000000, -0.0023874300000000 ] - [ 0.0000000000000000, 0.0131840300000000, -0.1260468400000000 ] - [ 0.0000000000000000, 0.0008567900000000, -0.0069344900000000 ] - [ -0.0004066400000000, -0.0002727200000000, 0.0010543800000000 ] - [ 0.0004221700000000, -0.0000099000000000, 0.0015543900000000 ] - [ 0.0000000000000000, -0.0004201400000000, 0.0014003200000000 ] - [ 0.0004066400000000, -0.0002727200000000, 0.0010543800000000 ] - [ 0.0000000000000000, -0.0008777100000000, -0.0023584500000000 ] - [ 0.0000000000000000, 0.0046595400000000, -0.0045761900000000 ] - [ 0.0000000000000000, -0.0001116600000000, 0.0020450700000000 ] - [ 0.0000000000000000, 0.0006286500000000, 0.0008403100000000 ] - [ 0.0000000000000000, 0.0002206400000000, 0.0015414500000000 ] - [ -0.0004268200000000, -0.0000098900000000, 0.0015483000000000 ] - [ 0.0000000000000000, 0.0004104900000000, 0.0015113300000000 ] - [ 0.0000000000000000, 0.0000095600000000, 0.0014331700000000 ] - [ -0.0108660300000000, -0.0110921600000000, -0.0023851100000000 ] - [ 0.0004268200000000, -0.0000098900000000, 0.0015483000000000 ] - [ 0.0000000000000000, -0.0000841300000000, 0.0011648500000000 ] - [ 0.0000000000000000, 0.0000845900000000, 0.0011728000000000 ] - [ -0.0004057900000000, -0.0002723300000000, 0.0010537500000000 ] - [ 0.0108660300000000, -0.0110921600000000, -0.0023851100000000 ] - [ 0.0000000000000000, -0.0008856900000000, -0.0023579000000000 ] - [ 0.0004057900000000, -0.0002723300000000, 0.0010537500000000 ] - [ 0.0000000000000000, -0.0004155000000000, 0.0014070400000000 ] - [ 0.0000000000000000, 0.0002502200000000, -0.0008550700000000 ] - [ 0.0016598000000000, 0.0013919500000000, -0.0011826300000000 ] - [ 0.0000000000000000, -0.0000990900000000, -0.0014109200000000 ] - [ 0.0000000000000000, -0.0005069700000000, 0.0015589900000000 ] - [ -0.0016598000000000, 0.0013919500000000, -0.0011826300000000 ] - [ 0.0018179200000000, -0.0019388000000000, 0.0086802200000000 ] - [ -0.0019525000000000, -0.0018037300000000, 0.0086456700000000 ] - [ 0.0000000000000000, 0.0001020600000000, -0.0008303000000000 ] - [ 0.0000000000000000, 0.0072586400000000, 0.0535436400000000 ] - [ 0.0000000000000000, -0.0001003300000000, -0.0008348300000000 ] - [ 0.0019525000000000, -0.0018037300000000, 0.0086456700000000 ] - [ -0.0018179200000000, -0.0019388000000000, 0.0086802200000000 ] - [ 0.0001548100000000, 0.0000557600000000, -0.0008265200000000 ] - [ 0.0002139500000000, -0.0000281500000000, -0.0010575000000000 ] - [ 0.0000000000000000, -0.0002194600000000, -0.0006797300000000 ] - [ 0.0000000000000000, 0.0001906200000000, -0.0010598800000000 ] - [ 0.0000000000000000, -0.0001928800000000, -0.0010831800000000 ] - [ -0.0002139500000000, -0.0000281500000000, -0.0010575000000000 ] - [ -0.0001548100000000, 0.0000557600000000, -0.0008265200000000 ] - [ 0.0000926600000000, -0.0001474900000000, -0.0002058700000000 ] - [ 0.0000000000000000, 0.0001719100000000, -0.0008550200000000 ] - [ 0.0000000000000000, 0.0008273200000000, 0.0047820500000000 ] - [ -0.0000926600000000, -0.0001474900000000, -0.0002058700000000 ] - [ 0.0000000000000000, 0.0047637300000000, 0.0033884700000000 ] - [ 0.0000000000000000, 0.0001862100000000, -0.0008618900000000 ] - [ -0.0002215000000000, -0.0000281600000000, -0.0010632200000000 ] - [ 0.0000000000000000, -0.0002051500000000, -0.0006759400000000 ] - [ 0.0000000000000000, 0.0001831700000000, -0.0010557300000000 ] - [ 0.0002215000000000, -0.0000281600000000, -0.0010632200000000 ] - [ -0.0002223000000000, -0.0000000700000000, -0.0009480800000000 ] - [ 0.0002367200000000, -0.0000001100000000, -0.0009542900000000 ] - [ 0.0000000000000000, 0.0073394200000000, 0.0506580700000000 ] - [ 0.0000000000000000, 0.0000979800000000, -0.0008383100000000 ] - [ 0.0000000000000000, 0.0047148700000000, 0.0033712500000000 ] - [ -0.0002367200000000, -0.0000001100000000, -0.0009542900000000 ] - [ 0.0002223000000000, -0.0000000700000000, -0.0009480800000000 ] - [ -0.0000962100000000, -0.0001460100000000, -0.0002117700000000 ] - [ -0.0016683000000000, 0.0013930500000000, -0.0011733800000000 ] - [ 0.0000000000000000, -0.0001131500000000, -0.0014159900000000 ] - [ 0.0000000000000000, -0.0005013800000000, 0.0015448500000000 ] - [ 0.0000000000000000, 0.0008135200000000, 0.0047574200000000 ] - [ 0.0016683000000000, 0.0013930500000000, -0.0011733800000000 ] - [ 0.0000962100000000, -0.0001460100000000, -0.0002117700000000 ] - [ -0.0001589200000000, 0.0000555800000000, -0.0008197200000000 ] - [ 0.0000000000000000, 0.0002353500000000, -0.0008469600000000 ] - [ 0.0000000000000000, -0.0001853800000000, -0.0010756600000000 ] - [ 0.0001589200000000, 0.0000555800000000, -0.0008197200000000 ] - [ 0.0000000000000000, -0.0000962700000000, -0.0008405300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000854500000000, -0.0000004800000000, -0.0000056100000000 ] - [ -0.0013089600000000, -0.0000105100000000, -0.0000064900000000 ] - [ 0.0031745700000000, -0.0000195700000000, -0.0001053100000000 ] - [ 0.0052921400000000, -0.0001754600000000, 0.0000558500000000 ] - [ 0.0002208900000000, -0.0001088300000000, -0.0012395800000000 ] - [ -0.0031784700000000, -0.0000063000000000, -0.0000023900000000 ] - [ 0.0002317800000000, -0.0000010600000000, 0.0000074900000000 ] - [ 0.0001524100000000, -0.0003052900000000, 0.0013569500000000 ] - [ 0.0002256300000000, 0.0001112500000000, 0.0012375000000000 ] - [ -0.0001236000000000, 0.0000002400000000, 0.0000008800000000 ] - [ -0.0001259600000000, -0.0000000100000000, 0.0000006900000000 ] - [ 0.0140242000000000, -0.0108715400000000, -0.0018846200000000 ] - [ 0.0001485400000000, 0.0003072700000000, -0.0013528500000000 ] - [ 0.0029214000000000, -0.0000051200000000, 0.0000027300000000 ] - [ 0.0134635400000000, 0.0101841500000000, 0.0018579100000000 ] - [ -0.0025423200000000, 0.0000029300000000, 0.0000085900000000 ] - [ 0.0000577600000000, 0.0000001600000000, -0.0000053100000000 ] - [ 0.0000025100000000, 0.0000001200000000, 0.0000072300000000 ] - [ -0.0000047000000000, 0.0000018300000000, -0.0000018000000000 ] - [ -0.0000026700000000, 0.0000001000000000, -0.0000051700000000 ] - [ 0.0000027100000000, -0.0000032300000000, 0.0000417200000000 ] - [ 0.0000049400000000, -0.0000009600000000, 0.0000039900000000 ] - [ -0.0000655800000000, 0.0000001700000000, 0.0000074300000000 ] - [ 0.0000000800000000, -0.0000018500000000, -0.0000460300000000 ] - [ 0.0000060200000000, 0.0000035200000000, -0.0000453100000000 ] - [ 0.0001214600000000, -0.0000003900000000, 0.0000011400000000 ] - [ 0.0001880300000000, 0.0000007800000000, 0.0000013500000000 ] - [ -0.0000005600000000, 0.0000004400000000, 0.0000008200000000 ] - [ -0.0000021100000000, 0.0000022000000000, 0.0000539700000000 ] - [ -0.0000046400000000, -0.0000015700000000, -0.0000016800000000 ] - [ -0.0000003500000000, -0.0000001500000000, 0.0000008300000000 ] - [ 0.0000036100000000, 0.0000012200000000, 0.0000038900000000 ] - [ -0.0634031100000000, 0.0009130200000000, 0.0000719400000000 ] - [ 0.0012805800000000, -0.0016801200000000, 0.0031914000000000 ] - [ 0.0183066300000000, -0.0000211600000000, 0.0000016500000000 ] - [ 0.0010861800000000, 0.0000008500000000, 0.0000028600000000 ] - [ 0.0012941800000000, 0.0016948200000000, -0.0032282600000000 ] - [ 0.0000279000000000, -0.0000275100000000, 0.0000996400000000 ] - [ 0.0000179000000000, 0.0000270300000000, 0.0000586300000000 ] - [ 0.0001521500000000, 0.0000022700000000, 0.0000018900000000 ] - [ -0.0000935400000000, -0.0000024000000000, -0.0000034000000000 ] - [ 0.0003293300000000, -0.0000017100000000, 0.0000011200000000 ] - [ 0.0000244200000000, -0.0000269700000000, -0.0000608200000000 ] - [ 0.0000353900000000, 0.0000281800000000, -0.0001004500000000 ] - [ 0.0002664500000000, -0.0038796600000000, 0.0043071400000000 ] - [ 0.0013482200000000, 0.0014800700000000, 0.0039526600000000 ] - [ -0.0024833400000000, -0.0000242000000000, 0.0000027400000000 ] - [ -0.0002796300000000, 0.0000014500000000, -0.0000068900000000 ] - [ -0.0006565800000000, 0.0000013300000000, -0.0000060700000000 ] - [ 0.0013617500000000, -0.0014725800000000, -0.0039101800000000 ] - [ 0.0002785500000000, 0.0038748800000000, -0.0043008300000000 ] - [ 0.0036142800000000, 0.0032519600000000, 0.0033943800000000 ] - [ 0.0007610700000000, 0.0000067000000000, 0.0000053300000000 ] - [ 0.0003368800000000, 0.0000007900000000, 0.0000089600000000 ] - [ 0.0036180900000000, -0.0032568600000000, -0.0034128400000000 ] - [ -0.0000635800000000, 0.0000024800000000, -0.0000019800000000 ] - [ 0.0000013800000000, -0.0000031200000000, -0.0000019400000000 ] - [ -0.0000013400000000, -0.0000004300000000, -0.0000047300000000 ] - [ -0.0000015400000000, -0.0000035100000000, -0.0000008200000000 ] - [ 0.0000158400000000, -0.0000009200000000, 0.0000047100000000 ] - [ 0.0000015500000000, 0.0000006800000000, -0.0000097100000000 ] - [ -0.0000025700000000, -0.0000190900000000, 0.0000714300000000 ] - [ 0.0000058800000000, 0.0000271400000000, 0.0000964000000000 ] - [ 0.0000249700000000, 0.0000027900000000, 0.0000023500000000 ] - [ -0.0000318500000000, -0.0000023500000000, -0.0000034600000000 ] - [ 0.0000479400000000, -0.0000025200000000, 0.0000009900000000 ] - [ 0.0000128400000000, -0.0000267900000000, -0.0000982600000000 ] - [ 0.0000053900000000, 0.0000194700000000, -0.0000726400000000 ] - [ -0.0000025300000000, 0.0000000000000000, -0.0000013200000000 ] - [ -0.0000012900000000, 0.0000007500000000, 0.0000075800000000 ] - [ 0.0000007200000000, 0.0000034000000000, -0.0000006300000000 ] - [ -0.0000087900000000, 0.0000014900000000, -0.0000063400000000 ] - [ -0.0000106300000000, -0.0000012100000000, -0.0000080300000000 ] - [ 0.0000009800000000, -0.0000005000000000, 0.0000036500000000 ] - [ 0.0000026300000000, 0.0000002800000000, -0.0000046800000000 ] - [ -0.0000033200000000, 0.0000001800000000, 0.0000033900000000 ] - [ -0.0000013400000000, 0.0000037400000000, 0.0000004800000000 ] - [ 0.0000086200000000, 0.0000011500000000, 0.0000064300000000 ] - [ 0.0000020900000000, 0.0000000300000000, 0.0000000400000000 ] - [ -0.0000226900000000, 0.0000026100000000, -0.0000023400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0000394800000000, 0.0005978500000000 ] - [ 0.0000000000000000, -0.0008298300000000, -0.0000715100000000 ] - [ 0.0000000000000000, 0.0069667200000000, 0.0003206600000000 ] - [ 0.0000000000000000, 0.0398787600000000, -0.0305692600000000 ] - [ -0.0002513000000000, 0.0001776600000000, 0.0015169700000000 ] - [ 0.0000000000000000, -0.0039561000000000, -0.0005710000000000 ] - [ 0.0000000000000000, -0.0001770900000000, 0.0000920600000000 ] - [ -0.0004262100000000, 0.0002756300000000, -0.0013334700000000 ] - [ 0.0002513000000000, 0.0001776600000000, 0.0015169700000000 ] - [ 0.0000000000000000, 0.0001373700000000, 0.0002438700000000 ] - [ 0.0000000000000000, -0.0001480800000000, 0.0002139700000000 ] - [ -0.0104601200000000, 0.0120204900000000, -0.0018823700000000 ] - [ 0.0004262100000000, 0.0002756300000000, -0.0013334700000000 ] - [ 0.0000000000000000, -0.0042089300000000, -0.0009323700000000 ] - [ 0.0104601200000000, 0.0120204900000000, -0.0018823700000000 ] - [ 0.0000000000000000, 0.0032717400000000, -0.0001367700000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002041300000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0002846900000000 ] - [ 0.0000000000000000, 0.0000773100000000, 0.0002996100000000 ] - [ 0.0000000000000000, -0.0000004200000000, 0.0002758400000000 ] - [ -0.0000865200000000, 0.0000041500000000, 0.0002464600000000 ] - [ 0.0000000000000000, 0.0000866700000000, 0.0003055000000000 ] - [ 0.0000000000000000, 0.0000037900000000, 0.0003536300000000 ] - [ -0.0000901400000000, 0.0000108400000000, 0.0003632700000000 ] - [ 0.0000865200000000, 0.0000041500000000, 0.0002464600000000 ] - [ 0.0000000000000000, -0.0001971700000000, 0.0001800600000000 ] - [ 0.0000000000000000, 0.0002656100000000, 0.0001083500000000 ] - [ -0.0000169200000000, 0.0000000300000000, 0.0002312200000000 ] - [ 0.0000901400000000, 0.0000108400000000, 0.0003632700000000 ] - [ 0.0000000000000000, -0.0000776300000000, 0.0003016900000000 ] - [ 0.0000169200000000, 0.0000000300000000, 0.0002312200000000 ] - [ 0.0000000000000000, -0.0000858900000000, 0.0003081800000000 ] - [ 0.0000000000000000, -0.1106815700000000, 0.0365801300000000 ] - [ -0.0016126100000000, 0.0015109200000000, -0.0029792700000000 ] - [ 0.0000000000000000, -0.0037251400000000, 0.0004799500000000 ] - [ 0.0000000000000000, 0.0018348300000000, -0.0004599400000000 ] - [ 0.0016126100000000, 0.0015109200000000, -0.0029792700000000 ] - [ -0.0000954300000000, 0.0000318700000000, -0.0002909700000000 ] - [ 0.0000811800000000, 0.0000096900000000, -0.0000983700000000 ] - [ 0.0000000000000000, -0.0001041800000000, 0.0001889300000000 ] - [ 0.0000000000000000, 0.0000628700000000, -0.0003250000000000 ] - [ 0.0000000000000000, 0.0003039500000000, 0.0006124000000000 ] - [ -0.0000811800000000, 0.0000096900000000, -0.0000983700000000 ] - [ 0.0000954300000000, 0.0000318700000000, -0.0002909700000000 ] - [ -0.0043984900000000, 0.0061099200000000, -0.0072394600000000 ] - [ 0.0017001900000000, 0.0013549800000000, 0.0043642200000000 ] - [ 0.0000000000000000, 0.0229790000000000, 0.0033126600000000 ] - [ 0.0000000000000000, -0.0005521900000000, -0.0002844300000000 ] - [ 0.0000000000000000, 0.0007415400000000, -0.0002172000000000 ] - [ -0.0017001900000000, 0.0013549800000000, 0.0043642200000000 ] - [ 0.0043984900000000, 0.0061099200000000, -0.0072394600000000 ] - [ 0.0034130100000000, 0.0023285500000000, 0.0034308400000000 ] - [ 0.0000000000000000, 0.0012080200000000, 0.0006207900000000 ] - [ 0.0000000000000000, -0.0007952700000000, -0.0002160700000000 ] - [ -0.0034130100000000, 0.0023285500000000, 0.0034308400000000 ] - [ 0.0000000000000000, -0.0000477800000000, -0.0002795500000000 ] - [ 0.0000000000000000, 0.0000440400000000, -0.0001890800000000 ] - [ -0.0000408900000000, -0.0000002600000000, -0.0002200600000000 ] - [ 0.0000000000000000, -0.0000475600000000, -0.0001866000000000 ] - [ 0.0000000000000000, 0.0000622600000000, -0.0001995500000000 ] - [ 0.0000408900000000, -0.0000002600000000, -0.0002200600000000 ] - [ -0.0000622100000000, 0.0000018300000000, -0.0002965700000000 ] - [ 0.0000812400000000, 0.0000211400000000, -0.0000728500000000 ] - [ 0.0000000000000000, -0.0000090900000000, -0.0001699200000000 ] - [ 0.0000000000000000, 0.0000400000000000, -0.0001594500000000 ] - [ 0.0000000000000000, 0.0000190600000000, -0.0001892500000000 ] - [ -0.0000812400000000, 0.0000211400000000, -0.0000728500000000 ] - [ 0.0000622100000000, 0.0000018300000000, -0.0002965700000000 ] - [ 0.0000168000000000, -0.0000000300000000, -0.0001703300000000 ] - [ 0.0000327300000000, -0.0000008700000000, -0.0001976300000000 ] - [ 0.0000000000000000, -0.0000436200000000, -0.0001875500000000 ] - [ 0.0000000000000000, 0.0000229700000000, -0.0002086200000000 ] - [ 0.0000000000000000, -0.0000231000000000, -0.0002116100000000 ] - [ -0.0000327300000000, -0.0000008700000000, -0.0001976300000000 ] - [ -0.0000168000000000, -0.0000000300000000, -0.0001703300000000 ] - [ -0.0000219000000000, 0.0000000700000000, -0.0001592700000000 ] - [ 0.0000000000000000, 0.0000472100000000, -0.0001852300000000 ] - [ 0.0000000000000000, -0.0000561900000000, -0.0002032700000000 ] - [ 0.0000219000000000, 0.0000000700000000, -0.0001592700000000 ] - [ 0.0000000000000000, -0.0000396600000000, -0.0001564100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0000386100000000, -0.0006080600000000 ] - [ 0.0000000000000000, 0.0008537900000000, 0.0000718600000000 ] - [ 0.0000000000000000, -0.0070174400000000, -0.0003488100000000 ] - [ 0.0000000000000000, -0.0384726900000000, 0.0291380500000000 ] - [ 0.0002441200000000, -0.0001796300000000, -0.0015096200000000 ] - [ 0.0000000000000000, 0.0039233300000000, 0.0005618200000000 ] - [ 0.0000000000000000, 0.0001780300000000, -0.0000759900000000 ] - [ 0.0004254400000000, -0.0002775400000000, 0.0013460000000000 ] - [ -0.0002441200000000, -0.0001796300000000, -0.0015096200000000 ] - [ 0.0000000000000000, -0.0001363900000000, -0.0002412800000000 ] - [ 0.0000000000000000, 0.0001466900000000, -0.0002102600000000 ] - [ 0.0111371400000000, -0.0126744000000000, 0.0018877200000000 ] - [ -0.0004254400000000, -0.0002775400000000, 0.0013460000000000 ] - [ 0.0000000000000000, 0.0042022300000000, 0.0009009000000000 ] - [ -0.0111371400000000, -0.0126744000000000, 0.0018877200000000 ] - [ 0.0000000000000000, -0.0032440200000000, 0.0000963000000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0002130600000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0002681300000000 ] - [ 0.0000000000000000, -0.0000735600000000, -0.0003009000000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0002841200000000 ] - [ 0.0000823600000000, -0.0000044900000000, -0.0002474500000000 ] - [ 0.0000000000000000, -0.0000884700000000, -0.0002952500000000 ] - [ 0.0000000000000000, -0.0000038900000000, -0.0003368100000000 ] - [ 0.0000916100000000, -0.0000111500000000, -0.0003526800000000 ] - [ -0.0000823600000000, -0.0000044900000000, -0.0002474500000000 ] - [ 0.0000000000000000, 0.0001967500000000, -0.0001780500000000 ] - [ 0.0000000000000000, -0.0002656000000000, -0.0001041300000000 ] - [ 0.0000166300000000, -0.0000002100000000, -0.0002278100000000 ] - [ -0.0000916100000000, -0.0000111500000000, -0.0003526800000000 ] - [ 0.0000000000000000, 0.0000734400000000, -0.0003027800000000 ] - [ -0.0000166300000000, -0.0000002100000000, -0.0002278100000000 ] - [ 0.0000000000000000, 0.0000872400000000, -0.0002981800000000 ] - [ 0.0000000000000000, 0.1106044500000000, -0.0351473800000000 ] - [ 0.0015868600000000, -0.0014994500000000, 0.0029293700000000 ] - [ 0.0000000000000000, 0.0037066000000000, -0.0004698100000000 ] - [ 0.0000000000000000, -0.0018250700000000, 0.0004663100000000 ] - [ -0.0015868600000000, -0.0014994500000000, 0.0029293700000000 ] - [ 0.0000868500000000, -0.0000320200000000, 0.0002879700000000 ] - [ -0.0000876900000000, -0.0000096000000000, 0.0000954700000000 ] - [ 0.0000000000000000, 0.0001079800000000, -0.0001841000000000 ] - [ 0.0000000000000000, -0.0000669900000000, 0.0003174600000000 ] - [ 0.0000000000000000, -0.0003079200000000, -0.0006140100000000 ] - [ 0.0000876900000000, -0.0000096000000000, 0.0000954700000000 ] - [ -0.0000868500000000, -0.0000320200000000, 0.0002879700000000 ] - [ 0.0044438900000000, -0.0060927700000000, 0.0073079500000000 ] - [ -0.0017091100000000, -0.0013678000000000, -0.0043324600000000 ] - [ 0.0000000000000000, -0.0230100300000000, -0.0033264900000000 ] - [ 0.0000000000000000, 0.0005562400000000, 0.0002663900000000 ] - [ 0.0000000000000000, -0.0007416300000000, 0.0001922100000000 ] - [ 0.0017091100000000, -0.0013678000000000, -0.0043324600000000 ] - [ -0.0044438900000000, -0.0060927700000000, 0.0073079500000000 ] - [ -0.0034269100000000, -0.0023153200000000, -0.0034397700000000 ] - [ 0.0000000000000000, -0.0011921600000000, -0.0006050000000000 ] - [ 0.0000000000000000, 0.0007895300000000, 0.0002266200000000 ] - [ 0.0034269100000000, -0.0023153200000000, -0.0034397700000000 ] - [ 0.0000000000000000, 0.0000521400000000, 0.0002731500000000 ] - [ 0.0000000000000000, -0.0000509100000000, 0.0001840700000000 ] - [ 0.0000377800000000, 0.0000000500000000, 0.0002039500000000 ] - [ 0.0000000000000000, 0.0000392900000000, 0.0001834000000000 ] - [ 0.0000000000000000, -0.0000644900000000, 0.0002076700000000 ] - [ -0.0000377800000000, 0.0000000500000000, 0.0002039500000000 ] - [ 0.0000547100000000, -0.0000016200000000, 0.0002945700000000 ] - [ -0.0000875900000000, -0.0000217300000000, 0.0000691300000000 ] - [ 0.0000000000000000, 0.0000145500000000, 0.0001732900000000 ] - [ 0.0000000000000000, -0.0000454700000000, 0.0001508100000000 ] - [ 0.0000000000000000, -0.0000248200000000, 0.0001902000000000 ] - [ 0.0000875900000000, -0.0000217300000000, 0.0000691300000000 ] - [ -0.0000547100000000, -0.0000016200000000, 0.0002945700000000 ] - [ -0.0000221900000000, -0.0000001800000000, 0.0001629700000000 ] - [ -0.0000347800000000, 0.0000006600000000, 0.0002075200000000 ] - [ 0.0000000000000000, 0.0000500800000000, 0.0001851700000000 ] - [ 0.0000000000000000, -0.0000202500000000, 0.0001942600000000 ] - [ 0.0000000000000000, 0.0000199900000000, 0.0001939800000000 ] - [ 0.0000347800000000, 0.0000006600000000, 0.0002075200000000 ] - [ 0.0000221900000000, -0.0000001800000000, 0.0001629700000000 ] - [ 0.0000159800000000, -0.0000003300000000, 0.0001616500000000 ] - [ 0.0000000000000000, -0.0000394200000000, 0.0001846000000000 ] - [ 0.0000000000000000, 0.0000579500000000, 0.0002149900000000 ] - [ -0.0000159800000000, -0.0000003300000000, 0.0001616500000000 ] - [ 0.0000000000000000, 0.0000447900000000, 0.0001501700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000317500000000, -0.0009308900000000 ] - [ 0.0000000000000000, 0.0006904000000000, 0.0051913300000000 ] - [ 0.0000000000000000, -0.0010514000000000, 0.0300159100000000 ] - [ 0.0000000000000000, -0.0253457300000000, 0.0313247200000000 ] - [ 0.0009816100000000, -0.0007033600000000, -0.0013628200000000 ] - [ 0.0000000000000000, 0.0005822200000000, 0.0053728200000000 ] - [ 0.0000000000000000, 0.0009365200000000, -0.0013055700000000 ] - [ -0.0003292500000000, 0.0007570600000000, -0.0010568000000000 ] - [ -0.0009816100000000, -0.0007033600000000, -0.0013628200000000 ] - [ 0.0000000000000000, 0.0000167200000000, -0.0008494000000000 ] - [ 0.0000000000000000, -0.0000044200000000, -0.0006771800000000 ] - [ -0.0025569100000000, -0.0004157300000000, 0.0087062800000000 ] - [ 0.0003292500000000, 0.0007570600000000, -0.0010568000000000 ] - [ 0.0000000000000000, 0.0016820400000000, 0.0025111700000000 ] - [ 0.0025569100000000, -0.0004157300000000, 0.0087062800000000 ] - [ 0.0000000000000000, -0.0003859000000000, 0.0022910300000000 ] - [ 0.0000000000000000, -0.0000052400000000, -0.0011421500000000 ] - [ 0.0000000000000000, -0.0000017400000000, -0.0011441700000000 ] - [ 0.0000000000000000, -0.0003310400000000, -0.0012445100000000 ] - [ 0.0000000000000000, -0.0000021600000000, -0.0011559000000000 ] - [ 0.0002935800000000, 0.0000232100000000, -0.0012336800000000 ] - [ 0.0000000000000000, -0.0003383500000000, -0.0012713100000000 ] - [ 0.0000000000000000, -0.0000733300000000, -0.0011654900000000 ] - [ 0.0003759100000000, -0.0000481400000000, -0.0012720200000000 ] - [ -0.0002935800000000, 0.0000232100000000, -0.0012336800000000 ] - [ 0.0000000000000000, 0.0001172000000000, -0.0008572100000000 ] - [ 0.0000000000000000, -0.0001492700000000, -0.0014126800000000 ] - [ 0.0000691700000000, 0.0000002300000000, -0.0009498900000000 ] - [ -0.0003759100000000, -0.0000481400000000, -0.0012720200000000 ] - [ 0.0000000000000000, 0.0003292600000000, -0.0012504400000000 ] - [ -0.0000691700000000, 0.0000002300000000, -0.0009498900000000 ] - [ 0.0000000000000000, 0.0003353300000000, -0.0012468500000000 ] - [ 0.0000000000000000, 0.0353566700000000, -0.1041321100000000 ] - [ 0.0028642100000000, -0.0034373800000000, 0.0014261500000000 ] - [ 0.0000000000000000, -0.0004942500000000, -0.0036658900000000 ] - [ 0.0000000000000000, -0.0006354600000000, 0.0025153100000000 ] - [ -0.0028642100000000, -0.0034373800000000, 0.0014261500000000 ] - [ 0.0002858200000000, -0.0001005300000000, 0.0008067500000000 ] - [ -0.0000741400000000, 0.0000979200000000, 0.0007189400000000 ] - [ 0.0000000000000000, -0.0001934400000000, 0.0003558500000000 ] - [ 0.0000000000000000, 0.0000075700000000, 0.0004057500000000 ] - [ 0.0000000000000000, 0.0000079200000000, 0.0015390900000000 ] - [ 0.0000741400000000, 0.0000979200000000, 0.0007189400000000 ] - [ -0.0002858200000000, -0.0001005300000000, 0.0008067500000000 ] - [ 0.0051046600000000, -0.0079369400000000, 0.0057246700000000 ] - [ 0.0032104600000000, 0.0024128500000000, 0.0022143400000000 ] - [ 0.0000000000000000, -0.0032362600000000, -0.0046546100000000 ] - [ 0.0000000000000000, 0.0000964300000000, 0.0007078700000000 ] - [ 0.0000000000000000, -0.0002331400000000, 0.0003071700000000 ] - [ -0.0032104600000000, 0.0024128500000000, 0.0022143400000000 ] - [ -0.0051046600000000, -0.0079369400000000, 0.0057246700000000 ] - [ 0.0047397400000000, 0.0050120200000000, 0.0012849500000000 ] - [ 0.0000000000000000, 0.0006186100000000, -0.0036765600000000 ] - [ 0.0000000000000000, 0.0003557400000000, 0.0003083900000000 ] - [ -0.0047397400000000, 0.0050120200000000, 0.0012849500000000 ] - [ 0.0000000000000000, 0.0000672700000000, 0.0004635500000000 ] - [ 0.0000000000000000, -0.0001898200000000, 0.0007722200000000 ] - [ 0.0001567100000000, -0.0000035000000000, 0.0008524100000000 ] - [ 0.0000000000000000, 0.0001815100000000, 0.0007657600000000 ] - [ 0.0000000000000000, -0.0001690300000000, 0.0009161500000000 ] - [ -0.0001567100000000, -0.0000035000000000, 0.0008524100000000 ] - [ 0.0002924100000000, -0.0000729000000000, 0.0008283400000000 ] - [ -0.0001000800000000, 0.0000604700000000, 0.0007184700000000 ] - [ 0.0000000000000000, -0.0000528200000000, 0.0006623800000000 ] - [ 0.0000000000000000, -0.0000996400000000, 0.0006507900000000 ] - [ 0.0000000000000000, 0.0000826600000000, 0.0007514000000000 ] - [ 0.0001000800000000, 0.0000604700000000, 0.0007184700000000 ] - [ -0.0002924100000000, -0.0000729000000000, 0.0008283400000000 ] - [ -0.0000824500000000, -0.0000011400000000, 0.0006756600000000 ] - [ -0.0001434900000000, 0.0000057400000000, 0.0008612300000000 ] - [ 0.0000000000000000, 0.0001896600000000, 0.0007671000000000 ] - [ 0.0000000000000000, -0.0001377600000000, 0.0008326000000000 ] - [ 0.0000000000000000, 0.0001393000000000, 0.0008277800000000 ] - [ 0.0001434900000000, 0.0000057400000000, 0.0008612300000000 ] - [ 0.0000824500000000, -0.0000011400000000, 0.0006756600000000 ] - [ 0.0000792100000000, 0.0000017500000000, 0.0006823400000000 ] - [ 0.0000000000000000, -0.0001813600000000, 0.0007675400000000 ] - [ 0.0000000000000000, 0.0001560300000000, 0.0008520900000000 ] - [ -0.0000792100000000, 0.0000017500000000, 0.0006823400000000 ] - [ 0.0000000000000000, 0.0000909900000000, 0.0006565400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000291600000000, 0.0009202600000000 ] - [ 0.0000000000000000, -0.0006837600000000, -0.0051871300000000 ] - [ 0.0000000000000000, 0.0009154200000000, -0.0279936700000000 ] - [ 0.0000000000000000, 0.0263246500000000, -0.0316090100000000 ] - [ -0.0009850200000000, 0.0007034700000000, 0.0013639100000000 ] - [ 0.0000000000000000, -0.0006196300000000, -0.0053751200000000 ] - [ 0.0000000000000000, -0.0009385100000000, 0.0013171800000000 ] - [ 0.0003303500000000, -0.0007538800000000, 0.0010655500000000 ] - [ 0.0009850200000000, 0.0007034700000000, 0.0013639100000000 ] - [ 0.0000000000000000, -0.0000157700000000, 0.0008508900000000 ] - [ 0.0000000000000000, 0.0000035800000000, 0.0006790900000000 ] - [ 0.0024970900000000, 0.0004820400000000, -0.0086205400000000 ] - [ -0.0003303500000000, -0.0007538800000000, 0.0010655500000000 ] - [ 0.0000000000000000, -0.0016811000000000, -0.0025177000000000 ] - [ -0.0024970900000000, 0.0004820400000000, -0.0086205400000000 ] - [ 0.0000000000000000, 0.0004166500000000, -0.0022891600000000 ] - [ 0.0000000000000000, 0.0000054400000000, 0.0011317200000000 ] - [ 0.0000000000000000, 0.0000017500000000, 0.0011576600000000 ] - [ 0.0000000000000000, 0.0003352100000000, 0.0012403400000000 ] - [ 0.0000000000000000, 0.0000021600000000, 0.0011457400000000 ] - [ -0.0002978700000000, -0.0000230700000000, 0.0012298100000000 ] - [ 0.0000000000000000, 0.0003351300000000, 0.0012790100000000 ] - [ 0.0000000000000000, 0.0000732400000000, 0.0011790100000000 ] - [ -0.0003726200000000, 0.0000481600000000, 0.0012798500000000 ] - [ 0.0002978700000000, -0.0000230700000000, 0.0012298100000000 ] - [ 0.0000000000000000, -0.0001169500000000, 0.0008584600000000 ] - [ 0.0000000000000000, 0.0001489400000000, 0.0014136000000000 ] - [ -0.0000692900000000, -0.0000001300000000, 0.0009512700000000 ] - [ 0.0003726200000000, 0.0000481600000000, 0.0012798500000000 ] - [ 0.0000000000000000, -0.0003333300000000, 0.0012464800000000 ] - [ 0.0000692900000000, -0.0000001300000000, 0.0009512700000000 ] - [ 0.0000000000000000, -0.0003320200000000, 0.0012543700000000 ] - [ 0.0000000000000000, -0.0363572300000000, 0.1020720300000000 ] - [ -0.0029039100000000, 0.0034689700000000, -0.0014512100000000 ] - [ 0.0000000000000000, 0.0004650200000000, 0.0036618100000000 ] - [ 0.0000000000000000, 0.0006370000000000, -0.0025146100000000 ] - [ 0.0029039100000000, 0.0034689700000000, -0.0014512100000000 ] - [ -0.0002834000000000, 0.0001009300000000, -0.0008049800000000 ] - [ 0.0000775400000000, -0.0000980200000000, -0.0007224600000000 ] - [ 0.0000000000000000, 0.0001983100000000, -0.0003516200000000 ] - [ 0.0000000000000000, -0.0000114600000000, -0.0004141400000000 ] - [ 0.0000000000000000, -0.0000115200000000, -0.0015360900000000 ] - [ -0.0000775400000000, -0.0000980200000000, -0.0007224600000000 ] - [ 0.0002834000000000, 0.0001009300000000, -0.0008049800000000 ] - [ -0.0050300900000000, 0.0078554500000000, -0.0056443900000000 ] - [ -0.0031853300000000, -0.0023834200000000, -0.0021886900000000 ] - [ 0.0000000000000000, 0.0033932100000000, 0.0046647100000000 ] - [ 0.0000000000000000, -0.0000915200000000, -0.0007283000000000 ] - [ 0.0000000000000000, 0.0002286500000000, -0.0003241300000000 ] - [ 0.0031853300000000, -0.0023834200000000, -0.0021886900000000 ] - [ 0.0050300900000000, 0.0078554500000000, -0.0056443900000000 ] - [ -0.0047692500000000, -0.0050482600000000, -0.0012915200000000 ] - [ 0.0000000000000000, -0.0006166000000000, 0.0036829400000000 ] - [ 0.0000000000000000, -0.0003561200000000, -0.0002948300000000 ] - [ 0.0047692500000000, -0.0050482600000000, -0.0012915200000000 ] - [ 0.0000000000000000, -0.0000625000000000, -0.0004702400000000 ] - [ 0.0000000000000000, 0.0001931700000000, -0.0007776800000000 ] - [ -0.0001621300000000, 0.0000035600000000, -0.0008632900000000 ] - [ 0.0000000000000000, -0.0001787100000000, -0.0007646000000000 ] - [ 0.0000000000000000, 0.0001639500000000, -0.0009089900000000 ] - [ 0.0001621300000000, 0.0000035600000000, -0.0008632900000000 ] - [ -0.0002890700000000, 0.0000726500000000, -0.0008261300000000 ] - [ 0.0001035900000000, -0.0000603300000000, -0.0007229600000000 ] - [ 0.0000000000000000, 0.0000579000000000, -0.0006563100000000 ] - [ 0.0000000000000000, 0.0000946700000000, -0.0006585800000000 ] - [ 0.0000000000000000, -0.0000877300000000, -0.0007478100000000 ] - [ -0.0001035900000000, -0.0000603300000000, -0.0007229600000000 ] - [ 0.0002890700000000, 0.0000726500000000, -0.0008261300000000 ] - [ 0.0000773300000000, 0.0000012300000000, -0.0006823000000000 ] - [ 0.0001384200000000, -0.0000057300000000, -0.0008523600000000 ] - [ 0.0000000000000000, -0.0001929100000000, -0.0007699600000000 ] - [ 0.0000000000000000, 0.0001431800000000, -0.0008420100000000 ] - [ 0.0000000000000000, -0.0001445700000000, -0.0008403800000000 ] - [ -0.0001384200000000, -0.0000057300000000, -0.0008523600000000 ] - [ -0.0000773300000000, 0.0000012300000000, -0.0006823000000000 ] - [ -0.0000843300000000, -0.0000017100000000, -0.0006773400000000 ] - [ 0.0000000000000000, 0.0001786500000000, -0.0007638600000000 ] - [ 0.0000000000000000, -0.0001508600000000, -0.0008415600000000 ] - [ 0.0000843300000000, -0.0000017100000000, -0.0006773400000000 ] - [ 0.0000000000000000, -0.0000860800000000, -0.0006622200000000 ]- atom: 34 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000074500000000, 0.0000000000000000, -0.0002004200000000 ] - [ 0.0000855100000000, 0.0000000000000000, 0.0010524000000000 ] - [ 0.0003800000000000, -0.0004020100000000, -0.0016989600000000 ] - [ 0.0460601600000000, 0.0000000000000000, 0.0307490300000000 ] - [ 0.0080078800000000, 0.0000000000000000, -0.0018512200000000 ] - [ 0.0069515400000000, -0.0059670600000000, 0.0010431900000000 ] - [ 0.0018204700000000, 0.0000000000000000, -0.0018039000000000 ] - [ -0.0000414200000000, 0.0000000000000000, -0.0001584100000000 ] - [ -0.0030231600000000, 0.0000000000000000, -0.0002349500000000 ] - [ 0.0002677800000000, -0.0001830700000000, 0.0016604000000000 ] - [ 0.0002677800000000, 0.0001830700000000, 0.0016604000000000 ] - [ -0.0031242700000000, 0.0000000000000000, 0.0008267600000000 ] - [ 0.0000447700000000, 0.0000000000000000, -0.0002083100000000 ] - [ 0.0003800000000000, 0.0004020100000000, -0.0016989600000000 ] - [ 0.0024727800000000, 0.0000000000000000, 0.0005306000000000 ] - [ 0.0069515400000000, 0.0059670600000000, 0.0010431900000000 ] - [ 0.0000106000000000, 0.0000000000000000, -0.0001302500000000 ] - [ 0.0000001800000000, 0.0000000000000000, -0.0002293800000000 ] - [ -0.0000006000000000, -0.0000549700000000, -0.0001712900000000 ] - [ 0.0000002800000000, 0.0000000000000000, -0.0002367300000000 ] - [ 0.0000575900000000, 0.0000000000000000, -0.0002443600000000 ] - [ 0.0000000700000000, -0.0000660600000000, -0.0002419400000000 ] - [ -0.0000057200000000, 0.0000000000000000, -0.0002242400000000 ] - [ 0.0004843900000000, 0.0000000000000000, -0.0005146000000000 ] - [ -0.0000578200000000, 0.0000000000000000, -0.0002454400000000 ] - [ 0.0000060100000000, 0.0000292500000000, -0.0002188800000000 ] - [ 0.0000060100000000, -0.0000292500000000, -0.0002188800000000 ] - [ 0.0000270700000000, 0.0000000000000000, -0.0001902100000000 ] - [ -0.0003781300000000, 0.0000000000000000, -0.0003205500000000 ] - [ -0.0000006000000000, 0.0000549700000000, -0.0001712900000000 ] - [ -0.0000252800000000, 0.0000000000000000, -0.0001880700000000 ] - [ 0.0000000700000000, 0.0000660600000000, -0.0002419400000000 ] - [ 0.0012913000000000, -0.0016165300000000, 0.0029050000000000 ] - [ -0.1077595300000000, 0.0000000000000000, -0.0334023800000000 ] - [ 0.0013567000000000, 0.0016930400000000, -0.0031947600000000 ] - [ 0.0032291600000000, -0.0067825200000000, 0.0076657800000000 ] - [ 0.0273647400000000, 0.0000000000000000, -0.0028893900000000 ] - [ 0.0018252100000000, 0.0000000000000000, 0.0006378500000000 ] - [ 0.0007394900000000, 0.0000000000000000, -0.0002281500000000 ] - [ 0.0000088200000000, -0.0000104100000000, 0.0001744900000000 ] - [ 0.0010972500000000, 0.0015541100000000, -0.0048132100000000 ] - [ 0.0000088200000000, 0.0000104100000000, 0.0001744900000000 ] - [ -0.0005495900000000, 0.0000000000000000, -0.0000915900000000 ] - [ -0.0007884900000000, 0.0000000000000000, 0.0003580100000000 ] - [ 0.0012383100000000, 0.0000000000000000, 0.0008147200000000 ] - [ 0.0003054700000000, 0.0000000000000000, 0.0000591300000000 ] - [ 0.0012913000000000, 0.0016165300000000, 0.0029050000000000 ] - [ -0.0000143100000000, 0.0000217500000000, 0.0000855600000000 ] - [ -0.0000143100000000, -0.0000217500000000, 0.0000855600000000 ] - [ -0.0002204900000000, 0.0000000000000000, 0.0000431100000000 ] - [ -0.0005569000000000, 0.0000000000000000, 0.0002643500000000 ] - [ -0.0036745500000000, 0.0000000000000000, -0.0011375300000000 ] - [ 0.0013567000000000, -0.0016930400000000, -0.0031947600000000 ] - [ 0.0032291600000000, 0.0067825200000000, 0.0076657800000000 ] - [ 0.0002465600000000, 0.0000000000000000, -0.0006773200000000 ] - [ 0.0010972500000000, -0.0015541100000000, -0.0048132100000000 ] - [ 0.0000004800000000, -0.0000435200000000, 0.0001587700000000 ] - [ 0.0000322200000000, 0.0000000000000000, 0.0001628900000000 ] - [ 0.0000002600000000, 0.0000300100000000, 0.0001434900000000 ] - [ 0.0000008400000000, -0.0000342700000000, 0.0001800400000000 ] - [ -0.0000312600000000, 0.0000000000000000, 0.0001637100000000 ] - [ 0.0000597500000000, 0.0000000000000000, 0.0001683500000000 ] - [ -0.0000256000000000, 0.0000000000000000, 0.0001405200000000 ] - [ 0.0001068000000000, 0.0001256200000000, 0.0003660500000000 ] - [ -0.0000008100000000, -0.0000213900000000, 0.0001265200000000 ] - [ 0.0001068000000000, -0.0001256200000000, 0.0003660500000000 ] - [ 0.0000258700000000, 0.0000000000000000, 0.0001404400000000 ] - [ -0.0000533000000000, 0.0000000000000000, 0.0001567700000000 ] - [ -0.0000083500000000, 0.0000000000000000, 0.0001177500000000 ] - [ 0.0000273000000000, 0.0000000000000000, 0.0001606100000000 ] - [ 0.0000004800000000, 0.0000435200000000, 0.0001587700000000 ] - [ 0.0000116000000000, 0.0000210700000000, -0.0000168500000000 ] - [ 0.0000116000000000, -0.0000210700000000, -0.0000168500000000 ] - [ -0.0000197900000000, 0.0000000000000000, 0.0001664000000000 ] - [ 0.0000135800000000, 0.0000000000000000, 0.0001172200000000 ] - [ 0.0000149000000000, 0.0000000000000000, 0.0001343000000000 ] - [ 0.0000002600000000, -0.0000300100000000, 0.0001434900000000 ] - [ 0.0000008400000000, 0.0000342700000000, 0.0001800400000000 ] - [ -0.0000146200000000, 0.0000000000000000, 0.0001357000000000 ] - [ -0.0000008100000000, 0.0000213900000000, 0.0001265200000000 ]- atom: 34 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000072700000000, 0.0000000000000000, 0.0001855000000000 ] - [ -0.0000782400000000, 0.0000000000000000, -0.0010314500000000 ] - [ -0.0003835200000000, 0.0003989600000000, 0.0016763900000000 ] - [ -0.0442704900000000, 0.0000000000000000, -0.0293192200000000 ] - [ -0.0080491300000000, 0.0000000000000000, 0.0018205900000000 ] - [ -0.0074342400000000, 0.0064587500000000, -0.0009940400000000 ] - [ -0.0018190600000000, 0.0000000000000000, 0.0017906400000000 ] - [ 0.0000434100000000, 0.0000000000000000, 0.0001604600000000 ] - [ 0.0030215300000000, 0.0000000000000000, 0.0002588000000000 ] - [ -0.0002694700000000, 0.0001885200000000, -0.0016673400000000 ] - [ -0.0002694700000000, -0.0001885200000000, -0.0016673400000000 ] - [ 0.0031034600000000, 0.0000000000000000, -0.0008144100000000 ] - [ -0.0000467400000000, 0.0000000000000000, 0.0002128800000000 ] - [ -0.0003835200000000, -0.0003989600000000, 0.0016763900000000 ] - [ -0.0024461100000000, 0.0000000000000000, -0.0004779500000000 ] - [ -0.0074342400000000, -0.0064587500000000, -0.0009940400000000 ] - [ -0.0000094000000000, 0.0000000000000000, 0.0001154100000000 ] - [ -0.0000002100000000, 0.0000000000000000, 0.0002392000000000 ] - [ 0.0000004700000000, 0.0000563000000000, 0.0001624900000000 ] - [ -0.0000003300000000, 0.0000000000000000, 0.0002216300000000 ] - [ -0.0000591700000000, 0.0000000000000000, 0.0002358700000000 ] - [ -0.0000000700000000, 0.0000630300000000, 0.0002448500000000 ] - [ 0.0000057700000000, 0.0000000000000000, 0.0002340600000000 ] - [ -0.0004820800000000, 0.0000000000000000, 0.0005174700000000 ] - [ 0.0000592800000000, 0.0000000000000000, 0.0002368600000000 ] - [ -0.0000062900000000, -0.0000290100000000, 0.0002164500000000 ] - [ -0.0000062900000000, 0.0000290100000000, 0.0002164500000000 ] - [ -0.0000270300000000, 0.0000000000000000, 0.0001880500000000 ] - [ 0.0003754100000000, 0.0000000000000000, 0.0003253900000000 ] - [ 0.0000004700000000, -0.0000563000000000, 0.0001624900000000 ] - [ 0.0000251300000000, 0.0000000000000000, 0.0001859100000000 ] - [ -0.0000000700000000, -0.0000630300000000, 0.0002448500000000 ] - [ -0.0012843400000000, 0.0015817000000000, -0.0028604900000000 ] - [ 0.1070004600000000, 0.0000000000000000, 0.0318859500000000 ] - [ -0.0013544500000000, -0.0017177700000000, 0.0031981700000000 ] - [ -0.0031989200000000, 0.0068217200000000, -0.0076938500000000 ] - [ -0.0275350900000000, 0.0000000000000000, 0.0028958100000000 ] - [ -0.0018359300000000, 0.0000000000000000, -0.0006371900000000 ] - [ -0.0007451500000000, 0.0000000000000000, 0.0002362700000000 ] - [ -0.0000091000000000, 0.0000160900000000, -0.0001682500000000 ] - [ -0.0011013800000000, -0.0015517100000000, 0.0047880100000000 ] - [ -0.0000091000000000, -0.0000160900000000, -0.0001682500000000 ] - [ 0.0005598800000000, 0.0000000000000000, 0.0000989800000000 ] - [ 0.0007972400000000, 0.0000000000000000, -0.0003564400000000 ] - [ -0.0012336400000000, 0.0000000000000000, -0.0008117400000000 ] - [ -0.0003032500000000, 0.0000000000000000, -0.0000506400000000 ] - [ -0.0012843400000000, -0.0015817000000000, -0.0028604900000000 ] - [ 0.0000146800000000, -0.0000191500000000, -0.0000979700000000 ] - [ 0.0000146800000000, 0.0000191500000000, -0.0000979700000000 ] - [ 0.0002196700000000, 0.0000000000000000, -0.0000268100000000 ] - [ 0.0005553200000000, 0.0000000000000000, -0.0002611100000000 ] - [ 0.0037110000000000, 0.0000000000000000, 0.0011026000000000 ] - [ -0.0013544500000000, 0.0017177700000000, 0.0031981700000000 ] - [ -0.0031989200000000, -0.0068217200000000, -0.0076938500000000 ] - [ -0.0002165000000000, 0.0000000000000000, 0.0006669400000000 ] - [ -0.0011013800000000, 0.0015517100000000, 0.0047880100000000 ] - [ -0.0000005600000000, 0.0000339100000000, -0.0001574700000000 ] - [ -0.0000341900000000, 0.0000000000000000, -0.0001763300000000 ] - [ -0.0000002800000000, -0.0000387600000000, -0.0001411200000000 ] - [ -0.0000009000000000, 0.0000316800000000, -0.0001642000000000 ] - [ 0.0000331300000000, 0.0000000000000000, -0.0001736800000000 ] - [ -0.0000684800000000, 0.0000000000000000, -0.0001672400000000 ] - [ 0.0000160600000000, 0.0000000000000000, -0.0001407200000000 ] - [ -0.0001062300000000, -0.0001208300000000, -0.0003608900000000 ] - [ 0.0000008400000000, 0.0000152100000000, -0.0001292600000000 ] - [ -0.0001062300000000, 0.0001208300000000, -0.0003608900000000 ] - [ -0.0000163400000000, 0.0000000000000000, -0.0001378200000000 ] - [ 0.0000618200000000, 0.0000000000000000, -0.0001529500000000 ] - [ 0.0000021500000000, 0.0000000000000000, -0.0001216600000000 ] - [ -0.0000300100000000, 0.0000000000000000, -0.0001462900000000 ] - [ -0.0000005600000000, -0.0000339100000000, -0.0001574700000000 ] - [ -0.0000118500000000, -0.0000198600000000, 0.0000052800000000 ] - [ -0.0000118500000000, 0.0000198600000000, 0.0000052800000000 ] - [ 0.0000223900000000, 0.0000000000000000, -0.0001486500000000 ] - [ -0.0000078900000000, 0.0000000000000000, -0.0001184200000000 ] - [ -0.0000206400000000, 0.0000000000000000, -0.0001295300000000 ] - [ -0.0000002800000000, 0.0000387600000000, -0.0001411200000000 ] - [ -0.0000009000000000, -0.0000316800000000, -0.0001642000000000 ] - [ 0.0000204200000000, 0.0000000000000000, -0.0001285200000000 ] - [ 0.0000008400000000, -0.0000152100000000, -0.0001292600000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000300000000, 0.0000468100000000, -0.0000073200000000 ] - [ 0.0000011700000000, 0.0012565800000000, 0.0000048300000000 ] - [ -0.0001364400000000, 0.0000669200000000, 0.0014197100000000 ] - [ -0.0001902300000000, 0.0062785600000000, -0.0000588400000000 ] - [ -0.0000474400000000, 0.0046431600000000, 0.0000710600000000 ] - [ -0.0068666000000000, 0.0123463300000000, 0.0013929300000000 ] - [ 0.0000010100000000, -0.0027938100000000, 0.0000066600000000 ] - [ 0.0000015700000000, -0.0000938600000000, 0.0000013600000000 ] - [ 0.0000050800000000, 0.0024218700000000, -0.0000058000000000 ] - [ 0.0003457800000000, 0.0000892800000000, 0.0013887700000000 ] - [ -0.0003452500000000, 0.0000912900000000, -0.0013959700000000 ] - [ -0.0000015800000000, -0.0022660500000000, 0.0000042600000000 ] - [ -0.0000015800000000, -0.0000946300000000, 0.0000012800000000 ] - [ 0.0001392900000000, 0.0000646200000000, -0.0014300800000000 ] - [ 0.0000006300000000, -0.0014937900000000, -0.0000016500000000 ] - [ 0.0062816900000000, 0.0117734300000000, -0.0013119500000000 ] - [ -0.0000005800000000, -0.0002357500000000, -0.0000067900000000 ] - [ -0.0000000300000000, -0.0000097500000000, 0.0000051500000000 ] - [ -0.0000045200000000, -0.0000014900000000, -0.0000627300000000 ] - [ -0.0000000200000000, -0.0000028600000000, -0.0000073600000000 ] - [ -0.0000011500000000, -0.0000044900000000, -0.0000038800000000 ] - [ 0.0000002800000000, -0.0000020500000000, 0.0000003700000000 ] - [ -0.0000000100000000, 0.0000064800000000, 0.0000051700000000 ] - [ 0.0000016500000000, 0.0002585100000000, 0.0000009900000000 ] - [ 0.0000011800000000, -0.0000041000000000, -0.0000038400000000 ] - [ 0.0000010800000000, 0.0000026900000000, -0.0000290300000000 ] - [ -0.0000011400000000, 0.0000026200000000, 0.0000270600000000 ] - [ 0.0000000200000000, 0.0000073100000000, -0.0000009400000000 ] - [ -0.0000018200000000, 0.0001731000000000, 0.0000013500000000 ] - [ 0.0000044700000000, -0.0000038000000000, 0.0000547100000000 ] - [ -0.0000000400000000, 0.0000057000000000, -0.0000009600000000 ] - [ -0.0000002300000000, 0.0000014300000000, 0.0000027900000000 ] - [ -0.0016809400000000, 0.0014972200000000, -0.0034405600000000 ] - [ 0.0008469600000000, -0.0641518700000000, -0.0000947900000000 ] - [ 0.0014736300000000, 0.0013574000000000, -0.0023901000000000 ] - [ -0.0036003200000000, 0.0032092700000000, -0.0054608100000000 ] - [ -0.0000211900000000, -0.0034881700000000, -0.0000048000000000 ] - [ -0.0000036400000000, 0.0010861500000000, 0.0000006500000000 ] - [ -0.0000019800000000, -0.0006566200000000, -0.0000020000000000 ] - [ 0.0000066300000000, 0.0000183600000000, 0.0000525900000000 ] - [ 0.0013412600000000, 0.0005457300000000, -0.0043263300000000 ] - [ -0.0000066500000000, 0.0000134100000000, -0.0000464400000000 ] - [ 0.0000049500000000, -0.0002796900000000, 0.0000019300000000 ] - [ 0.0000027200000000, 0.0003368800000000, 0.0000032700000000 ] - [ -0.0000006800000000, 0.0016078100000000, 0.0000000500000000 ] - [ -0.0000012900000000, -0.0001401200000000, 0.0000062500000000 ] - [ 0.0016939600000000, 0.0015123900000000, 0.0034669000000000 ] - [ -0.0000239200000000, 0.0000122700000000, 0.0000354000000000 ] - [ 0.0000237100000000, 0.0000103700000000, -0.0000470100000000 ] - [ 0.0000009900000000, -0.0001281600000000, 0.0000074400000000 ] - [ 0.0000009700000000, 0.0005286600000000, -0.0000024700000000 ] - [ -0.0000118300000000, 0.0194234200000000, 0.0000019200000000 ] - [ -0.0014792800000000, 0.0013653500000000, 0.0024072000000000 ] - [ 0.0035809400000000, 0.0032186300000000, 0.0054455100000000 ] - [ 0.0000037800000000, 0.0001454700000000, -0.0000020700000000 ] - [ -0.0013352400000000, 0.0005557800000000, 0.0043103400000000 ] - [ -0.0000005600000000, -0.0000041900000000, -0.0000040000000000 ] - [ -0.0000011200000000, 0.0000015400000000, -0.0000065600000000 ] - [ 0.0000006200000000, -0.0000045000000000, -0.0000052000000000 ] - [ -0.0000002500000000, -0.0000009500000000, 0.0000030300000000 ] - [ 0.0000010900000000, 0.0000007600000000, -0.0000048100000000 ] - [ -0.0000033600000000, 0.0000158200000000, 0.0000005700000000 ] - [ -0.0000037200000000, -0.0000107000000000, -0.0000004700000000 ] - [ 0.0000559800000000, -0.0000336400000000, 0.0001080900000000 ] - [ 0.0000004000000000, -0.0000016100000000, -0.0000045000000000 ] - [ -0.0000556900000000, -0.0000388000000000, -0.0001019900000000 ] - [ 0.0000037100000000, -0.0000088400000000, 0.0000008300000000 ] - [ 0.0000033000000000, 0.0000085900000000, 0.0000018100000000 ] - [ -0.0000027400000000, 0.0000106900000000, -0.0000024100000000 ] - [ -0.0000013200000000, -0.0000283300000000, 0.0000063000000000 ] - [ 0.0000005300000000, 0.0000032500000000, 0.0000043200000000 ] - [ -0.0000237300000000, -0.0000137000000000, 0.0001275700000000 ] - [ 0.0000238800000000, -0.0000161200000000, -0.0001390000000000 ] - [ 0.0000013300000000, -0.0000194600000000, 0.0000080900000000 ] - [ 0.0000025200000000, 0.0000065100000000, -0.0000010300000000 ] - [ -0.0000024900000000, -0.0000026500000000, 0.0000023900000000 ] - [ -0.0000006000000000, 0.0000022800000000, 0.0000075500000000 ] - [ 0.0000002400000000, 0.0000017900000000, 0.0000113600000000 ] - [ 0.0000025700000000, -0.0000016600000000, 0.0000038200000000 ] - [ -0.0000003900000000, 0.0000037600000000, 0.0000009000000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000313400000000, 0.0000000000000000, -0.0013298600000000 ] - [ -0.0000465400000000, 0.0000000000000000, -0.0010266200000000 ] - [ 0.0011157400000000, -0.0013372400000000, -0.0015101600000000 ] - [ 0.0265887500000000, 0.0000000000000000, 0.0280783100000000 ] - [ -0.0047008500000000, 0.0000000000000000, 0.0258559700000000 ] - [ 0.0005861200000000, 0.0029032900000000, 0.0093401500000000 ] - [ 0.0026804900000000, 0.0000000000000000, -0.0006879200000000 ] - [ 0.0003953100000000, 0.0000000000000000, -0.0010985200000000 ] - [ 0.0004614100000000, 0.0000000000000000, 0.0029305200000000 ] - [ -0.0009720100000000, -0.0008047000000000, -0.0011816100000000 ] - [ -0.0009720100000000, 0.0008047000000000, -0.0011816100000000 ] - [ -0.0005054300000000, 0.0000000000000000, 0.0047767700000000 ] - [ -0.0003491300000000, 0.0000000000000000, -0.0012600700000000 ] - [ 0.0011157400000000, 0.0013372400000000, -0.0015101600000000 ] - [ 0.0001839500000000, 0.0000000000000000, 0.0015592400000000 ] - [ 0.0005861200000000, -0.0029032900000000, 0.0093401500000000 ] - [ 0.0000078100000000, 0.0000000000000000, -0.0009303900000000 ] - [ 0.0000024600000000, 0.0000000000000000, -0.0012692300000000 ] - [ -0.0000308500000000, -0.0003419900000000, -0.0014000700000000 ] - [ 0.0000019800000000, 0.0000000000000000, -0.0012907100000000 ] - [ 0.0003671700000000, 0.0000000000000000, -0.0013906600000000 ] - [ -0.0000002000000000, -0.0003744200000000, -0.0013959600000000 ] - [ -0.0000255100000000, 0.0000000000000000, -0.0012904200000000 ] - [ 0.0003627100000000, 0.0000000000000000, -0.0021549100000000 ] - [ -0.0003674400000000, 0.0000000000000000, -0.0013925100000000 ] - [ 0.0000231700000000, 0.0001120500000000, -0.0010599300000000 ] - [ 0.0000231700000000, -0.0001120500000000, -0.0010599300000000 ] - [ 0.0000797900000000, 0.0000000000000000, -0.0010787400000000 ] - [ -0.0004226100000000, 0.0000000000000000, -0.0011957300000000 ] - [ -0.0000308500000000, 0.0003419900000000, -0.0014000700000000 ] - [ -0.0000783800000000, 0.0000000000000000, -0.0010575300000000 ] - [ -0.0000002000000000, 0.0003744200000000, -0.0013959600000000 ] - [ 0.0032265800000000, -0.0029669500000000, 0.0014437400000000 ] - [ -0.0331751800000000, 0.0000000000000000, -0.0956255800000000 ] - [ -0.0039560600000000, -0.0043686700000000, 0.0022153200000000 ] - [ 0.0054110300000000, -0.0076325100000000, 0.0062506200000000 ] - [ 0.0029725300000000, 0.0000000000000000, -0.0056043900000000 ] - [ 0.0004634200000000, 0.0000000000000000, 0.0025101700000000 ] - [ -0.0001992200000000, 0.0000000000000000, 0.0003180200000000 ] - [ 0.0000127200000000, -0.0000662300000000, 0.0007150900000000 ] - [ -0.0021760500000000, -0.0014634400000000, 0.0031204100000000 ] - [ 0.0000127200000000, 0.0000662300000000, 0.0007150900000000 ] - [ 0.0002689700000000, 0.0000000000000000, 0.0007246100000000 ] - [ -0.0002250900000000, 0.0000000000000000, 0.0003046900000000 ] - [ -0.0005608300000000, 0.0000000000000000, 0.0024542200000000 ] - [ -0.0000579300000000, 0.0000000000000000, 0.0005067200000000 ] - [ 0.0032265800000000, 0.0029669500000000, 0.0014437400000000 ] - [ -0.0001326300000000, 0.0000153400000000, 0.0009373000000000 ] - [ -0.0001326300000000, -0.0000153400000000, 0.0009373000000000 ] - [ 0.0000386200000000, 0.0000000000000000, 0.0005987700000000 ] - [ -0.0003923500000000, 0.0000000000000000, 0.0002221000000000 ] - [ -0.0007994000000000, 0.0000000000000000, -0.0035027100000000 ] - [ -0.0039560600000000, 0.0043686700000000, 0.0022153200000000 ] - [ 0.0054110300000000, 0.0076325100000000, 0.0062506200000000 ] - [ 0.0003742200000000, 0.0000000000000000, -0.0032914500000000 ] - [ -0.0021760500000000, 0.0014634400000000, 0.0031204100000000 ] - [ 0.0000033500000000, -0.0002058400000000, 0.0008570100000000 ] - [ 0.0001655000000000, 0.0000000000000000, 0.0009574200000000 ] - [ -0.0000028200000000, 0.0002087100000000, 0.0008583000000000 ] - [ 0.0000033500000000, -0.0001762000000000, 0.0009613800000000 ] - [ -0.0001646500000000, 0.0000000000000000, 0.0009527500000000 ] - [ 0.0002095300000000, 0.0000000000000000, 0.0009134200000000 ] - [ -0.0001968600000000, 0.0000000000000000, 0.0008326300000000 ] - [ 0.0002430700000000, 0.0000579700000000, 0.0008328500000000 ] - [ -0.0000040600000000, -0.0000990000000000, 0.0007519700000000 ] - [ 0.0002430700000000, -0.0000579700000000, 0.0008328500000000 ] - [ 0.0001954700000000, 0.0000000000000000, 0.0008371200000000 ] - [ -0.0002151300000000, 0.0000000000000000, 0.0008488400000000 ] - [ -0.0000915900000000, 0.0000000000000000, 0.0007912300000000 ] - [ -0.0001577800000000, 0.0000000000000000, 0.0009383600000000 ] - [ 0.0000033500000000, 0.0002058400000000, 0.0008570100000000 ] - [ -0.0000403200000000, -0.0000880800000000, 0.0009379300000000 ] - [ -0.0000403200000000, 0.0000880800000000, 0.0009379300000000 ] - [ 0.0001617400000000, 0.0000000000000000, 0.0009517600000000 ] - [ 0.0000980900000000, 0.0000000000000000, 0.0007447400000000 ] - [ 0.0000884800000000, 0.0000000000000000, 0.0007591800000000 ] - [ -0.0000028200000000, -0.0002087100000000, 0.0008583000000000 ] - [ 0.0000033500000000, 0.0001762000000000, 0.0009613800000000 ] - [ -0.0000881000000000, 0.0000000000000000, 0.0007617100000000 ] - [ -0.0000040600000000, 0.0000990000000000, 0.0007519700000000 ]- atom: 34 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000310600000000, 0.0000000000000000, 0.0013171400000000 ] - [ 0.0000498600000000, 0.0000000000000000, 0.0010433700000000 ] - [ -0.0011149700000000, 0.0013385000000000, 0.0015027300000000 ] - [ -0.0257863500000000, 0.0000000000000000, -0.0279819600000000 ] - [ 0.0049463300000000, 0.0000000000000000, -0.0277579500000000 ] - [ -0.0005696700000000, -0.0029404400000000, -0.0094159800000000 ] - [ -0.0026973900000000, 0.0000000000000000, 0.0006970600000000 ] - [ -0.0003910400000000, 0.0000000000000000, 0.0011035900000000 ] - [ -0.0004476700000000, 0.0000000000000000, -0.0029424700000000 ] - [ 0.0009757100000000, 0.0008115400000000, 0.0011732800000000 ] - [ 0.0009757100000000, -0.0008115400000000, 0.0011732800000000 ] - [ 0.0004973200000000, 0.0000000000000000, -0.0047633200000000 ] - [ 0.0003451100000000, 0.0000000000000000, 0.0012661400000000 ] - [ -0.0011149700000000, -0.0013385000000000, 0.0015027300000000 ] - [ -0.0001727400000000, 0.0000000000000000, -0.0015446100000000 ] - [ -0.0005696700000000, 0.0029404400000000, -0.0094159800000000 ] - [ -0.0000099600000000, 0.0000000000000000, 0.0009159400000000 ] - [ -0.0000025500000000, 0.0000000000000000, 0.0012811900000000 ] - [ 0.0000309400000000, 0.0003456700000000, 0.0013937500000000 ] - [ -0.0000020300000000, 0.0000000000000000, 0.0012783800000000 ] - [ -0.0003711700000000, 0.0000000000000000, 0.0013849800000000 ] - [ 0.0000002600000000, 0.0003701900000000, 0.0014013300000000 ] - [ 0.0000254900000000, 0.0000000000000000, 0.0013024100000000 ] - [ -0.0003607500000000, 0.0000000000000000, 0.0021643300000000 ] - [ 0.0003714900000000, 0.0000000000000000, 0.0013869400000000 ] - [ -0.0000232900000000, -0.0001119700000000, 0.0010598200000000 ] - [ -0.0000232900000000, 0.0001119700000000, 0.0010598200000000 ] - [ -0.0000798900000000, 0.0000000000000000, 0.0010786800000000 ] - [ 0.0004201800000000, 0.0000000000000000, 0.0012019400000000 ] - [ 0.0000309400000000, -0.0003456700000000, 0.0013937500000000 ] - [ 0.0000784500000000, 0.0000000000000000, 0.0010574200000000 ] - [ 0.0000002600000000, -0.0003701900000000, 0.0014013300000000 ] - [ -0.0031948300000000, 0.0029315300000000, -0.0014341500000000 ] - [ 0.0320973200000000, 0.0000000000000000, 0.0976368700000000 ] - [ 0.0039088200000000, 0.0043183000000000, -0.0021866700000000 ] - [ -0.0054939300000000, 0.0077313200000000, -0.0063324300000000 ] - [ -0.0028147400000000, 0.0000000000000000, 0.0056075600000000 ] - [ -0.0004732100000000, 0.0000000000000000, -0.0025192100000000 ] - [ 0.0001998000000000, 0.0000000000000000, -0.0003137300000000 ] - [ -0.0000129700000000, 0.0000716300000000, -0.0007089900000000 ] - [ 0.0022006600000000, 0.0014811300000000, -0.0031297300000000 ] - [ -0.0000129700000000, -0.0000716300000000, -0.0007089900000000 ] - [ -0.0002715500000000, 0.0000000000000000, -0.0007121100000000 ] - [ 0.0002279000000000, 0.0000000000000000, -0.0002978400000000 ] - [ 0.0005547300000000, 0.0000000000000000, -0.0024474600000000 ] - [ 0.0000549300000000, 0.0000000000000000, -0.0005000000000000 ] - [ -0.0031948300000000, -0.0029315300000000, -0.0014341500000000 ] - [ 0.0001322700000000, -0.0000098800000000, -0.0009471500000000 ] - [ 0.0001322700000000, 0.0000098800000000, -0.0009471500000000 ] - [ -0.0000343700000000, 0.0000000000000000, -0.0005854800000000 ] - [ 0.0003919000000000, 0.0000000000000000, -0.0002263900000000 ] - [ 0.0007858600000000, 0.0000000000000000, 0.0034952300000000 ] - [ 0.0039088200000000, -0.0043183000000000, -0.0021866700000000 ] - [ -0.0054939300000000, -0.0077313200000000, -0.0063324300000000 ] - [ -0.0003649200000000, 0.0000000000000000, 0.0032932900000000 ] - [ 0.0022006600000000, -0.0014811300000000, -0.0031297300000000 ] - [ -0.0000034000000000, 0.0002078000000000, -0.0008592500000000 ] - [ -0.0001706000000000, 0.0000000000000000, -0.0009686600000000 ] - [ 0.0000028500000000, -0.0002067000000000, -0.0008546400000000 ] - [ -0.0000033100000000, 0.0001710600000000, -0.0009502900000000 ] - [ 0.0001696900000000, 0.0000000000000000, -0.0009604700000000 ] - [ -0.0002078300000000, 0.0000000000000000, -0.0009109300000000 ] - [ 0.0001985300000000, 0.0000000000000000, -0.0008361200000000 ] - [ -0.0002445800000000, -0.0000545500000000, -0.0008286200000000 ] - [ 0.0000040600000000, 0.0000934500000000, -0.0007569100000000 ] - [ -0.0002445800000000, 0.0000545500000000, -0.0008286200000000 ] - [ -0.0001971600000000, 0.0000000000000000, -0.0008379300000000 ] - [ 0.0002132400000000, 0.0000000000000000, -0.0008439900000000 ] - [ 0.0000859600000000, 0.0000000000000000, -0.0007973600000000 ] - [ 0.0001521900000000, 0.0000000000000000, -0.0009288300000000 ] - [ -0.0000034000000000, -0.0002078000000000, -0.0008592500000000 ] - [ 0.0000404300000000, 0.0000923200000000, -0.0009466000000000 ] - [ 0.0000404300000000, -0.0000923200000000, -0.0009466000000000 ] - [ -0.0001563000000000, 0.0000000000000000, -0.0009387600000000 ] - [ -0.0000929100000000, 0.0000000000000000, -0.0007480900000000 ] - [ -0.0000937800000000, 0.0000000000000000, -0.0007540800000000 ] - [ 0.0000028500000000, 0.0002067000000000, -0.0008546400000000 ] - [ -0.0000033100000000, -0.0001710600000000, -0.0009502900000000 ] - [ 0.0000935900000000, 0.0000000000000000, -0.0007536900000000 ] - [ 0.0000040600000000, -0.0000934500000000, -0.0007569100000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018217000000000, 0.0000117800000000, -0.0000232800000000 ] - [ 0.0012193800000000, -0.0000034100000000, 0.0000086000000000 ] - [ -0.0005309700000000, -0.0000002000000000, -0.0000001800000000 ] - [ 0.0000301400000000, 0.0000011600000000, -0.0000049200000000 ] - [ -0.0000018400000000, 0.0000004300000000, -0.0000096700000000 ] - [ -0.0000507800000000, -0.0000013500000000, 0.0000034800000000 ] - [ -0.0000002900000000, 0.0000001500000000, 0.0000072700000000 ] - [ 0.0229026000000000, 0.0247887500000000, 0.0019299000000000 ] - [ 0.0000018600000000, -0.0000001600000000, 0.0000065300000000 ] - [ -0.0000015000000000, 0.0000000700000000, 0.0000008200000000 ] - [ -0.0000012400000000, 0.0000001700000000, 0.0000008200000000 ] - [ 0.0000369600000000, 0.0000104700000000, -0.0001457700000000 ] - [ 0.0221191200000000, -0.0236849500000000, -0.0020140500000000 ] - [ -0.0008818800000000, 0.0000005400000000, -0.0000093600000000 ] - [ 0.0000381600000000, -0.0000122700000000, 0.0001475700000000 ] - [ -0.0000562700000000, 0.0000015300000000, 0.0000036400000000 ] - [ 0.0000014200000000, 0.0000001300000000, -0.0000052900000000 ] - [ -0.0000079700000000, 0.0000001500000000, 0.0000072400000000 ] - [ 0.0000137500000000, 0.0000018700000000, -0.0000017800000000 ] - [ -0.0002245000000000, 0.0000002300000000, -0.0000052300000000 ] - [ 0.0003289300000000, 0.0003815800000000, 0.0018082000000000 ] - [ 0.0002179400000000, -0.0000007600000000, 0.0000046100000000 ] - [ -0.0060228900000000, 0.0000003300000000, 0.0000190400000000 ] - [ 0.0000007200000000, -0.0000001700000000, 0.0000058900000000 ] - [ 0.0003346400000000, -0.0003887500000000, -0.0018106900000000 ] - [ 0.0076087900000000, 0.0000065600000000, -0.0000675000000000 ] - [ 0.0041757900000000, 0.0000007400000000, 0.0000176600000000 ] - [ -0.0000015300000000, 0.0000038900000000, 0.0000562500000000 ] - [ -0.0000016100000000, 0.0000003800000000, 0.0000017200000000 ] - [ 0.0000162700000000, -0.0000016300000000, -0.0000017200000000 ] - [ -0.0000012500000000, -0.0000037800000000, -0.0000547200000000 ] - [ 0.0003465900000000, 0.0000010900000000, 0.0000032700000000 ] - [ 0.0001521900000000, -0.0000023900000000, 0.0000000300000000 ] - [ 0.0000072300000000, 0.0000066000000000, 0.0000046900000000 ] - [ -0.0000635400000000, -0.0000035300000000, -0.0000000800000000 ] - [ 0.0000066000000000, -0.0000007600000000, 0.0000051400000000 ] - [ 0.0000100300000000, -0.0000066700000000, -0.0000192800000000 ] - [ -0.0000039000000000, 0.0000002700000000, 0.0000004000000000 ] - [ -0.0000034300000000, 0.0000000400000000, -0.0000000200000000 ] - [ -0.0850792400000000, -0.0011044100000000, 0.0000653800000000 ] - [ -0.0000006800000000, -0.0000024100000000, -0.0000033700000000 ] - [ -0.0046414300000000, -0.0000405900000000, 0.0000032900000000 ] - [ 0.0000033600000000, 0.0000001500000000, -0.0000022400000000 ] - [ 0.0000035300000000, 0.0000000200000000, -0.0000006500000000 ] - [ 0.0002247900000000, 0.0002306800000000, 0.0003460300000000 ] - [ 0.0010962700000000, -0.0013344400000000, 0.0021897500000000 ] - [ 0.0003294100000000, 0.0000017900000000, -0.0000022700000000 ] - [ 0.0194236200000000, 0.0000140600000000, -0.0000034800000000 ] - [ 0.0001455100000000, -0.0000076700000000, -0.0000004100000000 ] - [ 0.0011023100000000, 0.0013423900000000, -0.0021849500000000 ] - [ 0.0002314500000000, -0.0002340700000000, -0.0003586900000000 ] - [ 0.0000342100000000, -0.0000120000000000, 0.0000447200000000 ] - [ -0.0000934900000000, 0.0000034400000000, 0.0000013700000000 ] - [ 0.0000108000000000, 0.0000010900000000, 0.0000065900000000 ] - [ 0.0000395700000000, 0.0000123100000000, -0.0000411000000000 ] - [ -0.0000017400000000, 0.0000026700000000, -0.0000021800000000 ] - [ 0.0000249800000000, -0.0000032300000000, -0.0000018800000000 ] - [ 0.0001049700000000, 0.0000561800000000, 0.0002355800000000 ] - [ -0.0000226700000000, -0.0000035700000000, -0.0000008300000000 ] - [ 0.0005287000000000, -0.0000001900000000, 0.0000013900000000 ] - [ 0.0001073100000000, -0.0000554400000000, -0.0002502300000000 ] - [ 0.0060950800000000, 0.0038910600000000, 0.0079174100000000 ] - [ 0.0023104600000000, -0.0032605000000000, 0.0050520600000000 ] - [ 0.0000012300000000, 0.0000028500000000, 0.0000023300000000 ] - [ -0.0006125200000000, -0.0000016100000000, -0.0000056100000000 ] - [ 0.0000003700000000, -0.0000025700000000, 0.0000011100000000 ] - [ 0.0023323000000000, 0.0032480500000000, -0.0050069400000000 ] - [ 0.0061072600000000, -0.0038632100000000, -0.0078728300000000 ] - [ -0.0000057100000000, 0.0000036800000000, 0.0000077300000000 ] - [ -0.0000022700000000, -0.0000002700000000, 0.0000089600000000 ] - [ 0.0000480100000000, 0.0000035300000000, -0.0000004200000000 ] - [ -0.0000025500000000, 0.0000014400000000, -0.0000062700000000 ] - [ -0.0000015500000000, -0.0000011700000000, -0.0000082000000000 ] - [ -0.0000001300000000, 0.0000005000000000, 0.0000026000000000 ] - [ -0.0000005400000000, -0.0000033900000000, -0.0000133300000000 ] - [ -0.0000143900000000, -0.0000121600000000, 0.0000909000000000 ] - [ -0.0000317900000000, 0.0000037900000000, 0.0000005700000000 ] - [ 0.0016078600000000, 0.0000023200000000, 0.0000082000000000 ] - [ -0.0000091000000000, 0.0000121100000000, -0.0000872600000000 ] - [ -0.0012856200000000, 0.0000006600000000, -0.0000020000000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0015328600000000, -0.0019738500000000 ] - [ 0.0000000000000000, 0.0000894200000000, 0.0001999900000000 ] - [ 0.0000000000000000, 0.0003536200000000, -0.0016626500000000 ] - [ 0.0000000000000000, -0.0000661400000000, 0.0001742300000000 ] - [ -0.0000393100000000, 0.0000036400000000, 0.0001216700000000 ] - [ 0.0000000000000000, 0.0000655500000000, 0.0000826200000000 ] - [ 0.0000000000000000, -0.0000037100000000, 0.0001306200000000 ] - [ 0.0242764000000000, 0.0390802300000000, -0.0004094800000000 ] - [ 0.0000393100000000, 0.0000036400000000, 0.0001216700000000 ] - [ 0.0000000000000000, -0.0000082900000000, 0.0001004100000000 ] - [ 0.0000000000000000, 0.0000076700000000, 0.0000986900000000 ] - [ -0.0000816100000000, 0.0001076000000000, -0.0000936400000000 ] - [ -0.0242764000000000, 0.0390802300000000, -0.0004094800000000 ] - [ 0.0000000000000000, -0.0006108800000000, -0.0000769000000000 ] - [ 0.0000816100000000, 0.0001076000000000, -0.0000936400000000 ] - [ 0.0000000000000000, -0.0000691700000000, 0.0001248900000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0001157000000000 ] - [ 0.0000000000000000, -0.0000045700000000, 0.0001321300000000 ] - [ 0.0000000000000000, 0.0000259500000000, 0.0001180500000000 ] - [ 0.0000000000000000, -0.0000138600000000, 0.0000656400000000 ] - [ 0.0001264600000000, 0.0007115400000000, 0.0017651900000000 ] - [ 0.0000000000000000, -0.0001406000000000, -0.0000316700000000 ] - [ 0.0000000000000000, 0.0003901200000000, -0.0014920600000000 ] - [ -0.0000346200000000, 0.0000005800000000, 0.0001377400000000 ] - [ -0.0001264600000000, 0.0007115400000000, 0.0017651900000000 ] - [ 0.0000000000000000, 0.0050602300000000, 0.0072016500000000 ] - [ 0.0000000000000000, -0.0029124100000000, -0.0047464700000000 ] - [ -0.0000179300000000, 0.0000193600000000, 0.0001567000000000 ] - [ 0.0000346200000000, 0.0000005800000000, 0.0001377400000000 ] - [ 0.0000000000000000, -0.0000236400000000, 0.0001298300000000 ] - [ 0.0000179300000000, 0.0000193600000000, 0.0001567000000000 ] - [ 0.0000000000000000, 0.0002195600000000, 0.0003321700000000 ] - [ 0.0000000000000000, -0.0001078600000000, -0.0001972700000000 ] - [ -0.0000150300000000, 0.0000161000000000, -0.0000753500000000 ] - [ 0.0000000000000000, -0.0000528600000000, -0.0000646800000000 ] - [ 0.0000000000000000, 0.0000092000000000, -0.0000905900000000 ] - [ 0.0000150300000000, 0.0000161000000000, -0.0000753500000000 ] - [ -0.0000224300000000, 0.0000003300000000, -0.0000793400000000 ] - [ 0.0000161800000000, -0.0000004700000000, -0.0000830000000000 ] - [ 0.0000000000000000, -0.1090599400000000, -0.0017088100000000 ] - [ 0.0000000000000000, 0.0000050900000000, -0.0000724900000000 ] - [ 0.0000000000000000, 0.0217864900000000, 0.0024904500000000 ] - [ -0.0000161800000000, -0.0000004700000000, -0.0000830000000000 ] - [ 0.0000224300000000, 0.0000003300000000, -0.0000793400000000 ] - [ 0.0001746200000000, 0.0002285000000000, 0.0005590800000000 ] - [ -0.0015615400000000, 0.0005540300000000, -0.0014678600000000 ] - [ 0.0000000000000000, 0.0003075900000000, -0.0000121200000000 ] - [ 0.0000000000000000, -0.0036614000000000, 0.0007911200000000 ] - [ 0.0000000000000000, 0.0002259400000000, 0.0003650900000000 ] - [ 0.0015615400000000, 0.0005540300000000, -0.0014678600000000 ] - [ -0.0001746200000000, 0.0002285000000000, 0.0005590800000000 ] - [ -0.0000404400000000, -0.0000116300000000, -0.0000795700000000 ] - [ 0.0000000000000000, 0.0000674700000000, 0.0000121500000000 ] - [ 0.0000000000000000, -0.0000039000000000, -0.0000824600000000 ] - [ 0.0000404400000000, -0.0000116300000000, -0.0000795700000000 ] - [ 0.0000000000000000, -0.0000055800000000, -0.0000700900000000 ] - [ 0.0000000000000000, -0.0000145100000000, -0.0000572500000000 ] - [ 0.0001211700000000, -0.0000360800000000, 0.0000488200000000 ] - [ 0.0000000000000000, -0.0000451100000000, -0.0000885400000000 ] - [ 0.0000000000000000, -0.0005531800000000, 0.0003963300000000 ] - [ -0.0001211700000000, -0.0000360800000000, 0.0000488200000000 ] - [ 0.0044088200000000, 0.0002553900000000, 0.0050552100000000 ] - [ -0.0034096300000000, 0.0036049600000000, -0.0047243200000000 ] - [ 0.0000000000000000, 0.0000121800000000, -0.0000692300000000 ] - [ 0.0000000000000000, -0.0004214900000000, -0.0001961900000000 ] - [ 0.0000000000000000, -0.0000120400000000, -0.0000700700000000 ] - [ 0.0034096300000000, 0.0036049600000000, -0.0047243200000000 ] - [ -0.0044088200000000, 0.0002553900000000, 0.0050552100000000 ] - [ 0.0000104300000000, -0.0000029200000000, -0.0000671000000000 ] - [ 0.0000167700000000, 0.0000013500000000, -0.0000905300000000 ] - [ 0.0000000000000000, 0.0000244400000000, -0.0000857600000000 ] - [ 0.0000000000000000, 0.0000192600000000, -0.0000965200000000 ] - [ 0.0000000000000000, -0.0000193500000000, -0.0000979100000000 ] - [ -0.0000167700000000, 0.0000013500000000, -0.0000905300000000 ] - [ -0.0000104300000000, -0.0000029200000000, -0.0000671000000000 ] - [ -0.0000401000000000, 0.0000368700000000, -0.0001778500000000 ] - [ 0.0000000000000000, 0.0000454600000000, -0.0000958200000000 ] - [ 0.0000000000000000, 0.0012302400000000, -0.0005495300000000 ] - [ 0.0000401000000000, 0.0000368700000000, -0.0001778500000000 ] - [ 0.0000000000000000, 0.0002596400000000, -0.0003655800000000 ]- atom: 40 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0015198100000000, 0.0019742000000000 ] - [ 0.0000000000000000, -0.0000936200000000, -0.0001884800000000 ] - [ 0.0000000000000000, -0.0003550400000000, 0.0016388000000000 ] - [ 0.0000000000000000, 0.0000670400000000, -0.0001850400000000 ] - [ 0.0000362900000000, -0.0000038400000000, -0.0001263000000000 ] - [ 0.0000000000000000, -0.0000687000000000, -0.0000771800000000 ] - [ 0.0000000000000000, 0.0000035500000000, -0.0001173200000000 ] - [ -0.0230744700000000, -0.0381077900000000, 0.0003054000000000 ] - [ -0.0000362900000000, -0.0000038400000000, -0.0001263000000000 ] - [ 0.0000000000000000, 0.0000080500000000, -0.0000996800000000 ] - [ 0.0000000000000000, -0.0000078400000000, -0.0000979600000000 ] - [ 0.0000790400000000, -0.0001081700000000, 0.0000948300000000 ] - [ 0.0230744700000000, -0.0381077900000000, 0.0003054000000000 ] - [ 0.0000000000000000, 0.0006094900000000, 0.0000624600000000 ] - [ -0.0000790400000000, -0.0001081700000000, 0.0000948300000000 ] - [ 0.0000000000000000, 0.0000718400000000, -0.0001185900000000 ] - [ 0.0000000000000000, 0.0000003200000000, -0.0001271800000000 ] - [ 0.0000000000000000, 0.0000043500000000, -0.0001188200000000 ] - [ 0.0000000000000000, -0.0000230100000000, -0.0001228700000000 ] - [ 0.0000000000000000, 0.0000135800000000, -0.0000760800000000 ] - [ -0.0001365400000000, -0.0007167000000000, -0.0017863900000000 ] - [ 0.0000000000000000, 0.0001404600000000, 0.0000382600000000 ] - [ 0.0000000000000000, -0.0004011700000000, 0.0015406900000000 ] - [ 0.0000370200000000, -0.0000007900000000, -0.0001310900000000 ] - [ 0.0001365400000000, -0.0007167000000000, -0.0017863900000000 ] - [ 0.0000000000000000, -0.0051573700000000, -0.0073969200000000 ] - [ 0.0000000000000000, 0.0029558000000000, 0.0047320500000000 ] - [ 0.0000178500000000, -0.0000195900000000, -0.0001567400000000 ] - [ -0.0000370200000000, -0.0000007900000000, -0.0001310900000000 ] - [ 0.0000000000000000, 0.0000202800000000, -0.0001344400000000 ] - [ -0.0000178500000000, -0.0000195900000000, -0.0001567400000000 ] - [ 0.0000000000000000, -0.0002209200000000, -0.0003266800000000 ] - [ 0.0000000000000000, 0.0001033600000000, 0.0001951400000000 ] - [ 0.0000119200000000, -0.0000164300000000, 0.0000616800000000 ] - [ 0.0000000000000000, 0.0000460900000000, 0.0000644900000000 ] - [ 0.0000000000000000, -0.0000115700000000, 0.0001013500000000 ] - [ -0.0000119200000000, -0.0000164300000000, 0.0000616800000000 ] - [ 0.0000155700000000, -0.0000004700000000, 0.0000798800000000 ] - [ -0.0000227300000000, 0.0000002200000000, 0.0000812700000000 ] - [ 0.0000000000000000, 0.1070187700000000, 0.0020816900000000 ] - [ 0.0000000000000000, -0.0000108600000000, 0.0000657900000000 ] - [ 0.0000000000000000, -0.0215201200000000, -0.0024900100000000 ] - [ 0.0000227300000000, 0.0000002200000000, 0.0000812700000000 ] - [ -0.0000155700000000, -0.0000004700000000, 0.0000798800000000 ] - [ -0.0001813700000000, -0.0002284100000000, -0.0005646300000000 ] - [ 0.0015449600000000, -0.0005484100000000, 0.0014775500000000 ] - [ 0.0000000000000000, -0.0003035300000000, 0.0000080700000000 ] - [ 0.0000000000000000, 0.0037248400000000, -0.0007948200000000 ] - [ 0.0000000000000000, -0.0002363400000000, -0.0003749600000000 ] - [ -0.0015449600000000, -0.0005484100000000, 0.0014775500000000 ] - [ 0.0001813700000000, -0.0002284100000000, -0.0005646300000000 ] - [ 0.0000346600000000, 0.0000114000000000, 0.0000844300000000 ] - [ 0.0000000000000000, -0.0000616000000000, -0.0000076400000000 ] - [ 0.0000000000000000, 0.0000061500000000, 0.0000961400000000 ] - [ -0.0000346600000000, 0.0000114000000000, 0.0000844300000000 ] - [ 0.0000000000000000, 0.0000109700000000, 0.0000658100000000 ] - [ 0.0000000000000000, 0.0000081500000000, 0.0000541200000000 ] - [ -0.0001247600000000, 0.0000356900000000, -0.0000645300000000 ] - [ 0.0000000000000000, 0.0000383600000000, 0.0000877700000000 ] - [ 0.0000000000000000, 0.0005597000000000, -0.0003869500000000 ] - [ 0.0001247600000000, 0.0000356900000000, -0.0000645300000000 ] - [ -0.0044342100000000, -0.0002897000000000, -0.0050794600000000 ] - [ 0.0034291300000000, -0.0036276000000000, 0.0047854800000000 ] - [ 0.0000000000000000, -0.0000066500000000, 0.0000749500000000 ] - [ 0.0000000000000000, 0.0004199700000000, 0.0001891300000000 ] - [ 0.0000000000000000, 0.0000061400000000, 0.0000733600000000 ] - [ -0.0034291300000000, -0.0036276000000000, 0.0047854800000000 ] - [ 0.0044342100000000, -0.0002897000000000, -0.0050794600000000 ] - [ -0.0000160800000000, 0.0000027400000000, 0.0000614600000000 ] - [ -0.0000193600000000, -0.0000015500000000, 0.0001027700000000 ] - [ 0.0000000000000000, -0.0000185700000000, 0.0000853400000000 ] - [ 0.0000000000000000, -0.0000166800000000, 0.0000848500000000 ] - [ 0.0000000000000000, 0.0000163900000000, 0.0000828500000000 ] - [ 0.0000193600000000, -0.0000015500000000, 0.0001027700000000 ] - [ 0.0000160800000000, 0.0000027400000000, 0.0000614600000000 ] - [ 0.0000349700000000, -0.0000374300000000, 0.0001841200000000 ] - [ 0.0000000000000000, -0.0000391900000000, 0.0000977100000000 ] - [ 0.0000000000000000, -0.0012419700000000, 0.0005670000000000 ] - [ -0.0000349700000000, -0.0000374300000000, 0.0001841200000000 ] - [ 0.0000000000000000, -0.0002650800000000, 0.0003601100000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0010889900000000, 0.0052566300000000 ] - [ 0.0000000000000000, 0.0002325700000000, -0.0021807200000000 ] - [ 0.0000000000000000, -0.0016608400000000, 0.0011585100000000 ] - [ 0.0000000000000000, -0.0004596200000000, -0.0012428600000000 ] - [ 0.0003107900000000, 0.0000144900000000, -0.0010910000000000 ] - [ 0.0000000000000000, -0.0003780000000000, -0.0009956600000000 ] - [ 0.0000000000000000, -0.0000185700000000, -0.0010205300000000 ] - [ 0.0038337900000000, 0.0027178900000000, 0.0103141600000000 ] - [ -0.0003107900000000, 0.0000144900000000, -0.0010910000000000 ] - [ 0.0000000000000000, 0.0000634600000000, -0.0008338900000000 ] - [ 0.0000000000000000, -0.0000633400000000, -0.0008369600000000 ] - [ 0.0005402000000000, 0.0003972600000000, -0.0002103900000000 ] - [ -0.0038337900000000, 0.0027178900000000, 0.0103141600000000 ] - [ 0.0000000000000000, 0.0029132200000000, 0.0033708800000000 ] - [ -0.0005402000000000, 0.0003972600000000, -0.0002103900000000 ] - [ 0.0000000000000000, 0.0003873600000000, -0.0009141300000000 ] - [ 0.0000000000000000, 0.0000005300000000, -0.0010243500000000 ] - [ 0.0000000000000000, 0.0000030000000000, -0.0009968300000000 ] - [ 0.0000000000000000, -0.0002999200000000, -0.0011052700000000 ] - [ 0.0000000000000000, 0.0001136700000000, -0.0010118800000000 ] - [ -0.0007278200000000, -0.0007292900000000, -0.0002845800000000 ] - [ 0.0000000000000000, -0.0003152800000000, -0.0009285600000000 ] - [ 0.0000000000000000, 0.0032436900000000, -0.0024584200000000 ] - [ 0.0002961300000000, -0.0000002600000000, -0.0011042700000000 ] - [ 0.0007278200000000, -0.0007292900000000, -0.0002845800000000 ] - [ 0.0000000000000000, 0.0030830500000000, 0.0535497400000000 ] - [ 0.0000000000000000, -0.0017053600000000, 0.0033971700000000 ] - [ 0.0000213300000000, -0.0000364400000000, -0.0008225800000000 ] - [ -0.0002961300000000, -0.0000002600000000, -0.0011042700000000 ] - [ 0.0000000000000000, 0.0002990200000000, -0.0011441700000000 ] - [ -0.0000213300000000, -0.0000364400000000, -0.0008225800000000 ] - [ 0.0000000000000000, 0.0004566900000000, -0.0018073600000000 ] - [ 0.0000000000000000, 0.0001829600000000, 0.0003548000000000 ] - [ 0.0001693500000000, 0.0000487300000000, 0.0007054300000000 ] - [ 0.0000000000000000, 0.0002733800000000, 0.0004665600000000 ] - [ 0.0000000000000000, -0.0001194200000000, 0.0007520100000000 ] - [ -0.0001693500000000, 0.0000487300000000, 0.0007054300000000 ] - [ 0.0001638600000000, 0.0000023600000000, 0.0006788800000000 ] - [ -0.0001631400000000, -0.0000022300000000, 0.0006792500000000 ] - [ 0.0000000000000000, -0.0017179500000000, -0.0926273600000000 ] - [ 0.0000000000000000, -0.0000714100000000, 0.0005865800000000 ] - [ 0.0000000000000000, -0.0025477300000000, -0.0068054400000000 ] - [ 0.0001631400000000, -0.0000022300000000, 0.0006792500000000 ] - [ -0.0001638600000000, 0.0000023600000000, 0.0006788800000000 ] - [ 0.0005542700000000, 0.0003492600000000, -0.0000712600000000 ] - [ 0.0047717500000000, -0.0042913100000000, 0.0031143300000000 ] - [ 0.0000000000000000, -0.0006080600000000, 0.0015333400000000 ] - [ 0.0000000000000000, 0.0011306600000000, -0.0035041600000000 ] - [ 0.0000000000000000, -0.0006735000000000, -0.0032973800000000 ] - [ -0.0047717500000000, -0.0042913100000000, 0.0031143300000000 ] - [ -0.0005542700000000, 0.0003492600000000, -0.0000712600000000 ] - [ 0.0001783000000000, -0.0000892400000000, 0.0006121000000000 ] - [ 0.0000000000000000, -0.0003181200000000, 0.0004117500000000 ] - [ 0.0000000000000000, 0.0001216700000000, 0.0008012800000000 ] - [ -0.0001783000000000, -0.0000892400000000, 0.0006121000000000 ] - [ 0.0000000000000000, 0.0000703500000000, 0.0005859900000000 ] - [ 0.0000000000000000, -0.0001741800000000, 0.0006580700000000 ] - [ 0.0003622100000000, 0.0001047600000000, 0.0008239000000000 ] - [ 0.0000000000000000, 0.0001506000000000, 0.0006584900000000 ] - [ 0.0000000000000000, -0.0002645200000000, 0.0002269900000000 ] - [ -0.0003622100000000, 0.0001047600000000, 0.0008239000000000 ] - [ 0.0073059300000000, 0.0043342700000000, 0.0057108400000000 ] - [ 0.0034478300000000, -0.0034213300000000, 0.0012984300000000 ] - [ 0.0000000000000000, -0.0000696600000000, 0.0006062400000000 ] - [ 0.0000000000000000, -0.0001929700000000, 0.0000023500000000 ] - [ 0.0000000000000000, 0.0000694300000000, 0.0006010200000000 ] - [ -0.0034478300000000, -0.0034213300000000, 0.0012984300000000 ] - [ -0.0073059300000000, 0.0043342700000000, 0.0057108400000000 ] - [ -0.0000666100000000, 0.0000112600000000, 0.0006041900000000 ] - [ -0.0001296400000000, -0.0000020500000000, 0.0007606700000000 ] - [ 0.0000000000000000, 0.0001925600000000, 0.0007497800000000 ] - [ 0.0000000000000000, -0.0001299500000000, 0.0007506200000000 ] - [ 0.0000000000000000, 0.0001303100000000, 0.0007497300000000 ] - [ 0.0001296400000000, -0.0000020500000000, 0.0007606700000000 ] - [ 0.0000666100000000, 0.0000112600000000, 0.0006041900000000 ] - [ 0.0000797600000000, -0.0000435700000000, 0.0006121000000000 ] - [ 0.0000000000000000, -0.0001523100000000, 0.0006551400000000 ] - [ 0.0000000000000000, 0.0008180300000000, 0.0024631200000000 ] - [ -0.0000797600000000, -0.0000435700000000, 0.0006121000000000 ] - [ 0.0000000000000000, 0.0003643900000000, -0.0002712700000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0010838700000000, -0.0052657800000000 ] - [ 0.0000000000000000, -0.0002371200000000, 0.0022025700000000 ] - [ 0.0000000000000000, 0.0016711600000000, -0.0011759900000000 ] - [ 0.0000000000000000, 0.0004642300000000, 0.0012325100000000 ] - [ -0.0003140000000000, -0.0000145500000000, 0.0010856600000000 ] - [ 0.0000000000000000, 0.0003756800000000, 0.0010004800000000 ] - [ 0.0000000000000000, 0.0000187800000000, 0.0010334500000000 ] - [ -0.0039203900000000, -0.0028844100000000, -0.0103022700000000 ] - [ 0.0003140000000000, -0.0000145500000000, 0.0010856600000000 ] - [ 0.0000000000000000, -0.0000634500000000, 0.0008341000000000 ] - [ 0.0000000000000000, 0.0000634200000000, 0.0008372100000000 ] - [ -0.0005434100000000, -0.0004002100000000, 0.0002060600000000 ] - [ 0.0039203900000000, -0.0028844100000000, -0.0103022700000000 ] - [ 0.0000000000000000, -0.0029390300000000, -0.0033970500000000 ] - [ 0.0005434100000000, -0.0004002100000000, 0.0002060600000000 ] - [ 0.0000000000000000, -0.0003851500000000, 0.0009185100000000 ] - [ 0.0000000000000000, -0.0000004800000000, 0.0010122600000000 ] - [ 0.0000000000000000, -0.0000029800000000, 0.0010097400000000 ] - [ 0.0000000000000000, 0.0003030400000000, 0.0010999400000000 ] - [ 0.0000000000000000, -0.0001130500000000, 0.0009997600000000 ] - [ 0.0007195800000000, 0.0007258600000000, 0.0002843400000000 ] - [ 0.0000000000000000, 0.0003127400000000, 0.0009357700000000 ] - [ 0.0000000000000000, -0.0032217900000000, 0.0024724700000000 ] - [ -0.0002934000000000, 0.0000002700000000, 0.0011102600000000 ] - [ -0.0007195800000000, 0.0007258600000000, 0.0002843400000000 ] - [ 0.0000000000000000, -0.0031582300000000, -0.0506537900000000 ] - [ 0.0000000000000000, 0.0017018000000000, -0.0033623800000000 ] - [ -0.0000216200000000, 0.0000364100000000, 0.0008229600000000 ] - [ 0.0002934000000000, 0.0000002700000000, 0.0011102600000000 ] - [ 0.0000000000000000, -0.0003020400000000, 0.0011389300000000 ] - [ 0.0000216200000000, 0.0000364100000000, 0.0008229600000000 ] - [ 0.0000000000000000, -0.0004529200000000, 0.0018106200000000 ] - [ 0.0000000000000000, -0.0001914400000000, -0.0003532100000000 ] - [ -0.0001722900000000, -0.0000491900000000, -0.0007182200000000 ] - [ 0.0000000000000000, -0.0002808600000000, -0.0004663600000000 ] - [ 0.0000000000000000, 0.0001171600000000, -0.0007411000000000 ] - [ 0.0001722900000000, -0.0000491900000000, -0.0007182200000000 ] - [ -0.0001706900000000, -0.0000022800000000, -0.0006782500000000 ] - [ 0.0001564800000000, 0.0000022400000000, -0.0006808900000000 ] - [ 0.0000000000000000, 0.0020800100000000, 0.0896795200000000 ] - [ 0.0000000000000000, 0.0000661700000000, -0.0005929600000000 ] - [ 0.0000000000000000, 0.0024317400000000, 0.0067884700000000 ] - [ -0.0001564800000000, 0.0000022400000000, -0.0006808900000000 ] - [ 0.0001706900000000, -0.0000022800000000, -0.0006782500000000 ] - [ -0.0005700000000000, -0.0003567300000000, 0.0000619300000000 ] - [ -0.0048289600000000, 0.0043446500000000, -0.0031359700000000 ] - [ 0.0000000000000000, 0.0006196300000000, -0.0015424000000000 ] - [ 0.0000000000000000, -0.0011102900000000, 0.0034942300000000 ] - [ 0.0000000000000000, 0.0006717100000000, 0.0032878000000000 ] - [ 0.0048289600000000, 0.0043446500000000, -0.0031359700000000 ] - [ 0.0005700000000000, -0.0003567300000000, 0.0000619300000000 ] - [ -0.0001842900000000, 0.0000900300000000, -0.0006077900000000 ] - [ 0.0000000000000000, 0.0003255400000000, -0.0004073200000000 ] - [ 0.0000000000000000, -0.0001190600000000, -0.0007876300000000 ] - [ 0.0001842900000000, 0.0000900300000000, -0.0006077900000000 ] - [ 0.0000000000000000, -0.0000650000000000, -0.0005899900000000 ] - [ 0.0000000000000000, 0.0001675900000000, -0.0006611000000000 ] - [ -0.0003636400000000, -0.0001041500000000, -0.0008370400000000 ] - [ 0.0000000000000000, -0.0001573900000000, -0.0006593500000000 ] - [ 0.0000000000000000, 0.0002619200000000, -0.0002217100000000 ] - [ 0.0003636400000000, -0.0001041500000000, -0.0008370400000000 ] - [ -0.0072433100000000, -0.0042749500000000, -0.0056573900000000 ] - [ -0.0034241300000000, 0.0033871400000000, -0.0012791700000000 ] - [ 0.0000000000000000, 0.0000750700000000, -0.0006006800000000 ] - [ 0.0000000000000000, 0.0001916100000000, -0.0000193400000000 ] - [ 0.0000000000000000, -0.0000747200000000, -0.0005978600000000 ] - [ 0.0034241300000000, 0.0033871400000000, -0.0012791700000000 ] - [ 0.0072433100000000, -0.0042749500000000, -0.0056573900000000 ] - [ 0.0000612800000000, -0.0000111500000000, -0.0006094200000000 ] - [ 0.0001271500000000, 0.0000021000000000, -0.0007484900000000 ] - [ 0.0000000000000000, -0.0001856600000000, -0.0007499200000000 ] - [ 0.0000000000000000, 0.0001326400000000, -0.0007621400000000 ] - [ 0.0000000000000000, -0.0001328500000000, -0.0007651100000000 ] - [ -0.0001271500000000, 0.0000021000000000, -0.0007484900000000 ] - [ -0.0000612800000000, -0.0000111500000000, -0.0006094200000000 ] - [ -0.0000849700000000, 0.0000434100000000, -0.0006077000000000 ] - [ 0.0000000000000000, 0.0001591800000000, -0.0006534000000000 ] - [ 0.0000000000000000, -0.0008095200000000, -0.0024389200000000 ] - [ 0.0000849700000000, 0.0000434100000000, -0.0006077000000000 ] - [ 0.0000000000000000, -0.0003606700000000, 0.0002599400000000 ]