# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d561ead7-5bb1-4160-bb66-c2c694835a1e/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 TiCdO3 / Pnma (62) / materials id 14550](https://mdr.nims.go.jp/datasets/a6021b95-9209-47aa-b990-5e1575d21366) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.422726000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.622768170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.300896590000000 ] # c points: - symbol: O # 1 coordinates: [ 0.297331520000000, 0.452191160000000, 0.699831890000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.202668480000000, 0.547808840000000, 0.199831890000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.797331520000000, 0.047808840000000, 0.800168110000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.702668480000000, 0.952191160000000, 0.300168110000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.702668480000000, 0.547808840000000, 0.300168110000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.797331520000000, 0.452191160000000, 0.800168110000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.202668480000000, 0.952191160000000, 0.199831890000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.297331520000000, 0.047808840000000, 0.699831890000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.470992110000000, 0.250000000000000, 0.091341830000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.029007890000000, 0.750000000000000, 0.591341830000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.970992110000000, 0.250000000000000, 0.408658170000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.529007890000000, 0.750000000000000, 0.908658170000000 ] mass: 15.999400 - symbol: Ti # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Cd # 17 coordinates: [ 0.958796600000000, 0.750000000000000, 0.009392020000000 ] mass: 112.411000 - symbol: Cd # 18 coordinates: [ 0.541203400000000, 0.250000000000000, 0.509392020000000 ] mass: 112.411000 - symbol: Cd # 19 coordinates: [ 0.458796600000000, 0.750000000000000, 0.490607980000000 ] mass: 112.411000 - symbol: Cd # 20 coordinates: [ 0.041203400000000, 0.250000000000000, 0.990607980000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.184409096089310, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.131185938978910, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.188647332205362 ] # c*unit_cell: lattice: - [ 5.422726000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.622768170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.300896590000000 ] # c points: - symbol: O # 1 coordinates: [ 0.297331520000000, 0.452191160000000, 0.699831890000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.202668480000000, 0.547808840000000, 0.199831890000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.797331520000000, 0.047808840000000, 0.800168110000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.702668480000000, 0.952191160000000, 0.300168110000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.702668480000000, 0.547808840000000, 0.300168110000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.797331520000000, 0.452191160000000, 0.800168110000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.202668480000000, 0.952191160000000, 0.199831890000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.297331520000000, 0.047808840000000, 0.699831890000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.470992110000000, 0.250000000000000, 0.091341830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.029007890000000, 0.750000000000000, 0.591341830000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.970992110000000, 0.250000000000000, 0.408658170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.529007890000000, 0.750000000000000, 0.908658170000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.958796600000000, 0.750000000000000, 0.009392020000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.541203400000000, 0.250000000000000, 0.509392020000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.458796600000000, 0.750000000000000, 0.490607980000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.041203400000000, 0.250000000000000, 0.990607980000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 10.845452000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.622768170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.601793180000000 ] # c points: - symbol: O # 1 coordinates: [ 0.148665760000000, 0.452191160000000, 0.349915945000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.648665760000000, 0.452191160000000, 0.349915945000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.148665760000000, 0.452191160000000, 0.849915945000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.648665760000000, 0.452191160000000, 0.849915945000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.101334240000000, 0.547808840000000, 0.099915945000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.601334240000000, 0.547808840000000, 0.099915945000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.101334240000000, 0.547808840000000, 0.599915945000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.601334240000000, 0.547808840000000, 0.599915945000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.398665760000000, 0.047808840000000, 0.400084055000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.898665760000000, 0.047808840000000, 0.400084055000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.398665760000000, 0.047808840000000, 0.900084055000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.898665760000000, 0.047808840000000, 0.900084055000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.351334240000000, 0.952191160000000, 0.150084055000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.851334240000000, 0.952191160000000, 0.150084055000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.351334240000000, 0.952191160000000, 0.650084055000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.851334240000000, 0.952191160000000, 0.650084055000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.351334240000000, 0.547808840000000, 0.150084055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.851334240000000, 0.547808840000000, 0.150084055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.351334240000000, 0.547808840000000, 0.650084055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.851334240000000, 0.547808840000000, 0.650084055000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.398665760000000, 0.452191160000000, 0.400084055000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.898665760000000, 0.452191160000000, 0.400084055000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.398665760000000, 0.452191160000000, 0.900084055000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.898665760000000, 0.452191160000000, 0.900084055000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.101334240000000, 0.952191160000000, 0.099915945000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.601334240000000, 0.952191160000000, 0.099915945000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.101334240000000, 0.952191160000000, 0.599915945000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.601334240000000, 0.952191160000000, 0.599915945000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.148665760000000, 0.047808840000000, 0.349915945000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.648665760000000, 0.047808840000000, 0.349915945000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.148665760000000, 0.047808840000000, 0.849915945000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.648665760000000, 0.047808840000000, 0.849915945000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.235496055000000, 0.250000000000000, 0.045670915000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.735496055000000, 0.250000000000000, 0.045670915000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.235496055000000, 0.250000000000000, 0.545670915000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.735496055000000, 0.250000000000000, 0.545670915000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.014503945000000, 0.750000000000000, 0.295670915000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.514503945000000, 0.750000000000000, 0.295670915000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.014503945000000, 0.750000000000000, 0.795670915000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.514503945000000, 0.750000000000000, 0.795670915000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.485496055000000, 0.250000000000000, 0.204329085000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.985496055000000, 0.250000000000000, 0.204329085000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.485496055000000, 0.250000000000000, 0.704329085000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.985496055000000, 0.250000000000000, 0.704329085000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.264503945000000, 0.750000000000000, 0.454329085000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.764503945000000, 0.750000000000000, 0.454329085000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.264503945000000, 0.750000000000000, 0.954329085000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.764503945000000, 0.750000000000000, 0.954329085000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ti # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 49 - symbol: Ti # 53 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 53 - symbol: Ti # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 59 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 57 - symbol: Ti # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 61 - symbol: Ti # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.479398300000000, 0.750000000000000, 0.004696010000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.979398300000000, 0.750000000000000, 0.004696010000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.479398300000000, 0.750000000000000, 0.504696010000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.979398300000000, 0.750000000000000, 0.504696010000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.270601700000000, 0.250000000000000, 0.254696010000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.770601700000000, 0.250000000000000, 0.254696010000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.270601700000000, 0.250000000000000, 0.754696010000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.770601700000000, 0.250000000000000, 0.754696010000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.229398300000000, 0.750000000000000, 0.245303990000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.729398300000000, 0.750000000000000, 0.245303990000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.229398300000000, 0.750000000000000, 0.745303990000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.729398300000000, 0.750000000000000, 0.745303990000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.020601700000000, 0.250000000000000, 0.495303990000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.520601700000000, 0.250000000000000, 0.495303990000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.020601700000000, 0.250000000000000, 0.995303990000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.520601700000000, 0.250000000000000, 0.995303990000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -4.054938660000000, 0.059888680000000, -1.935703420000000 ] - [ 0.079382130000000, -2.065329540000000, -0.011917650000000 ] - [ -1.790646100000000, 0.013597510000000, -3.820069670000000 ]- # 2 (O) - [ -4.054938660000000, 0.059888680000000, 1.935703420000000 ] - [ 0.079382130000000, -2.065329540000000, 0.011917650000000 ] - [ 1.790646100000001, -0.013597510000000, -3.820069670000000 ]- # 3 (O) - [ -4.054938660000000, -0.059888680000000, 1.935703420000000 ] - [ -0.079382130000000, -2.065329540000000, -0.011917650000000 ] - [ 1.790646100000001, 0.013597510000000, -3.820069670000000 ]- # 4 (O) - [ -4.054938660000000, -0.059888680000000, -1.935703420000000 ] - [ -0.079382130000000, -2.065329540000000, 0.011917650000000 ] - [ -1.790646100000001, -0.013597510000000, -3.820069670000000 ]- # 5 (O) - [ -4.054938660000000, 0.059888680000000, -1.935703420000000 ] - [ 0.079382130000000, -2.065329540000000, -0.011917650000000 ] - [ -1.790646100000001, 0.013597510000000, -3.820069670000000 ]- # 6 (O) - [ -4.054938660000000, 0.059888680000000, 1.935703420000000 ] - [ 0.079382130000000, -2.065329540000000, 0.011917650000000 ] - [ 1.790646100000001, -0.013597510000000, -3.820069670000000 ]- # 7 (O) - [ -4.054938660000000, -0.059888680000000, 1.935703420000000 ] - [ -0.079382130000000, -2.065329540000000, -0.011917650000000 ] - [ 1.790646100000001, 0.013597510000000, -3.820069670000000 ]- # 8 (O) - [ -4.054938660000000, -0.059888680000000, -1.935703420000000 ] - [ -0.079382130000000, -2.065329540000000, 0.011917650000000 ] - [ -1.790646100000001, -0.013597510000000, -3.820069670000000 ]- # 9 (O) - [ -1.919005210000000, 0.000000000000000, -0.217535700000000 ] - [ 0.000000000000000, -5.621702140000000, 0.000000000000000 ] - [ 0.110827280000000, 0.000000000000000, -2.162089970000000 ]- # 10 (O) - [ -1.919005210000000, 0.000000000000000, 0.217535700000000 ] - [ 0.000000000000000, -5.621702140000000, 0.000000000000000 ] - [ -0.110827280000000, 0.000000000000000, -2.162089970000000 ]- # 11 (O) - [ -1.919005210000000, 0.000000000000000, 0.217535700000000 ] - [ 0.000000000000000, -5.621702140000000, 0.000000000000000 ] - [ -0.110827280000000, 0.000000000000000, -2.162089970000000 ]- # 12 (O) - [ -1.919005210000000, 0.000000000000000, -0.217535700000000 ] - [ 0.000000000000000, -5.621702140000000, 0.000000000000000 ] - [ 0.110827280000000, 0.000000000000000, -2.162089970000000 ]- # 13 (Ti) - [ 7.492060980000001, 0.243112560000000, 0.447576640000000 ] - [ 0.322042670000000, 7.142060210000000, -0.476226840000000 ] - [ -0.622746810000000, 0.774729820000000, 7.211388770000000 ]- # 14 (Ti) - [ 7.492060980000002, 0.243112560000000, -0.447576640000000 ] - [ 0.322042670000000, 7.142060210000000, 0.476226840000000 ] - [ 0.622746810000000, -0.774729820000000, 7.211388770000000 ]- # 15 (Ti) - [ 7.492060980000002, -0.243112560000000, -0.447576640000000 ] - [ -0.322042670000000, 7.142060210000000, -0.476226840000000 ] - [ 0.622746810000000, 0.774729820000000, 7.211388770000000 ]- # 16 (Ti) - [ 7.492060980000002, -0.243112560000000, 0.447576640000000 ] - [ -0.322042670000000, 7.142060210000000, 0.476226840000000 ] - [ -0.622746810000000, -0.774729820000000, 7.211388770000000 ]- # 17 (Cd) - [ 2.536821560000000, 0.000000000000000, 0.100049660000000 ] - [ 0.000000000000000, 2.610301020000000, 0.000000000000000 ] - [ 0.094170590000000, 0.000000000000000, 2.590840540000000 ]- # 18 (Cd) - [ 2.536821560000000, 0.000000000000000, -0.100049660000000 ] - [ 0.000000000000000, 2.610301020000000, 0.000000000000000 ] - [ -0.094170590000000, 0.000000000000000, 2.590840540000000 ]- # 19 (Cd) - [ 2.536821560000000, 0.000000000000000, -0.100049660000000 ] - [ 0.000000000000000, 2.610301020000000, 0.000000000000000 ] - [ -0.094170590000000, 0.000000000000000, 2.590840540000000 ]- # 20 (Cd) - [ 2.536821560000000, 0.000000000000000, 0.100049660000000 ] - [ 0.000000000000000, 2.610301020000000, 0.000000000000000 ] - [ 0.094170590000000, 0.000000000000000, 2.590840540000000 ]dielectric_constant: - [ 7.698519290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.459235860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.570171050000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1242783300000000, 0.0175565500000000, -0.0501676500000000 ] - [ 0.0097273500000000, 0.0000423800000000, 0.0019926900000000 ] - [ -0.0016678500000000, 0.0003808900000000, 0.0012812100000000 ] - [ 0.0046953500000000, -0.0000572500000000, 0.0041527400000000 ] - [ -0.0092413800000000, -0.0027241200000000, 0.0123907400000000 ] - [ 0.0061247700000000, 0.0005316400000000, -0.0030212000000000 ] - [ -0.0092908100000000, 0.0002144600000000, 0.0020467700000000 ] - [ 0.0061168900000000, -0.0005357400000000, -0.0019123600000000 ] - [ 0.0015839900000000, -0.0006379600000000, -0.0016119300000000 ] - [ 0.0016090000000000, 0.0007002600000000, -0.0020372400000000 ] - [ -0.0004626600000000, -0.0001787800000000, 0.0008833900000000 ] - [ -0.0004520300000000, 0.0003231000000000, 0.0015191900000000 ] - [ -0.0004064500000000, -0.0000270300000000, -0.0011028000000000 ] - [ 0.0027085600000000, -0.0003640500000000, 0.0027590700000000 ] - [ 0.0024672100000000, 0.0005729400000000, 0.0029524400000000 ] - [ -0.0004551400000000, -0.0000795100000000, -0.0006395900000000 ] - [ 0.0020980800000000, 0.0012671600000000, -0.0060282500000000 ] - [ 0.0227051600000000, -0.0034944800000000, 0.0159133400000000 ] - [ 0.0140851200000000, 0.0021984300000000, 0.0154628600000000 ] - [ -0.0007364500000000, -0.0005760800000000, -0.0021802600000000 ] - [ 0.0301245400000000, 0.0021355700000000, -0.0016308700000000 ] - [ 0.0296881900000000, -0.0010589400000000, -0.0140205500000000 ] - [ -0.0008491800000000, -0.0001798600000000, 0.0015030100000000 ] - [ -0.0008327000000000, 0.0001813700000000, 0.0029735900000000 ] - [ -0.0036490500000000, -0.0002793400000000, 0.0024317200000000 ] - [ 0.0025210400000000, -0.0001305200000000, -0.0015318400000000 ] - [ -0.0036509200000000, -0.0001139800000000, 0.0019076600000000 ] - [ 0.0025185200000000, 0.0001992100000000, -0.0010818300000000 ] - [ -0.0087318800000000, -0.0031271200000000, -0.0029906100000000 ] - [ 0.0026493100000000, 0.0000255500000000, 0.0007782500000000 ] - [ -0.0012278600000000, -0.0002558200000000, 0.0005412300000000 ] - [ 0.0023719100000000, 0.0000954100000000, 0.0021002100000000 ] - [ -0.0015847200000000, -0.0001897000000000, -0.0022897400000000 ] - [ 0.0020776000000000, 0.0012370400000000, 0.0015120200000000 ] - [ -0.0020946900000000, -0.0107406800000000, 0.0080401400000000 ] - [ 0.0019529600000000, 0.0011104400000000, -0.0009295400000000 ] - [ 0.0011279400000000, -0.0195152600000000, 0.0007842600000000 ] - [ 0.0020558600000000, 0.0016727400000000, -0.0012965400000000 ] - [ -0.0009876000000000, -0.0000910800000000, 0.0011893300000000 ] - [ 0.0016268000000000, 0.0007307400000000, 0.0009440300000000 ] - [ 0.0017761700000000, -0.0014540400000000, -0.0016134400000000 ] - [ 0.0062525100000000, 0.0154671200000000, 0.0081906200000000 ] - [ 0.0019155100000000, -0.0009350200000000, 0.0009944700000000 ] - [ -0.0012431500000000, -0.0000044700000000, -0.0000089500000000 ] - [ 0.0019596600000000, 0.0163647300000000, 0.0036685000000000 ] - [ 0.0020159200000000, -0.0016944200000000, -0.0010144700000000 ] - [ -0.0014080400000000, -0.0000410000000000, 0.0005029900000000 ] - [ 0.0012961400000000, -0.0010373200000000, 0.0016435700000000 ] - [ 0.0093624300000000, -0.0017030300000000, -0.0012502400000000 ] - [ -0.0089919200000000, -0.0018761000000000, -0.0092867300000000 ] - [ 0.0125012300000000, -0.0014116100000000, -0.0007155400000000 ] - [ -0.0157891900000000, 0.0020894100000000, 0.0081102500000000 ] - [ 0.0170196300000000, 0.0006404500000000, 0.0055320200000000 ] - [ -0.0146466100000000, -0.0023988900000000, 0.0114102400000000 ] - [ 0.0047690500000000, 0.0009052900000000, -0.0032096100000000 ] - [ -0.0092347700000000, 0.0010407700000000, -0.0053820300000000 ] - [ 0.0057551900000000, -0.0004366200000000, 0.0024767500000000 ] - [ -0.0040408000000000, 0.0008681700000000, 0.0024120400000000 ] - [ 0.0030714500000000, -0.0005128000000000, -0.0017059200000000 ] - [ -0.0043906000000000, 0.0000081600000000, -0.0024154600000000 ] - [ 0.0035427900000000, 0.0011110100000000, -0.0010490400000000 ] - [ -0.0038301700000000, 0.0004048800000000, -0.0031140300000000 ] - [ 0.0033848300000000, -0.0022045600000000, 0.0001687200000000 ] - [ -0.0043122700000000, 0.0001663600000000, 0.0020513000000000 ] - [ -0.0007885500000000, -0.0003297700000000, 0.0001894400000000 ] - [ 0.0004945800000000, 0.0018779300000000, -0.0028916900000000 ] - [ -0.0039884000000000, -0.0019942900000000, -0.0005754400000000 ] - [ 0.0015929800000000, 0.0019032300000000, 0.0045140400000000 ] - [ 0.0130917000000000, -0.0098872800000000, -0.0067007000000000 ] - [ -0.0044181000000000, -0.0019656700000000, 0.0001748100000000 ] - [ 0.0005386900000000, 0.0006453000000000, -0.0030356700000000 ] - [ -0.0004155200000000, -0.0001993200000000, -0.0000063000000000 ] - [ 0.0053864000000000, -0.0018024100000000, 0.0033416200000000 ] - [ -0.0042754600000000, 0.0017440700000000, 0.0008716000000000 ] - [ 0.0017517700000000, -0.0010771400000000, -0.0022157200000000 ] - [ -0.0010820000000000, 0.0001629000000000, -0.0003542500000000 ] - [ 0.0065149200000000, -0.0010170600000000, 0.0028502300000000 ] - [ -0.0038061000000000, 0.0024107400000000, -0.0011006800000000 ] - [ 0.0018289600000000, -0.0007662300000000, -0.0034991600000000 ] - [ -0.0011973300000000, 0.0001199400000000, 0.0004547100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1257858900000000, -0.0179129100000000, 0.0511117000000000 ] - [ -0.0097929100000000, -0.0000858200000000, -0.0019610000000000 ] - [ 0.0016403600000000, -0.0004201500000000, -0.0012493500000000 ] - [ -0.0047451800000000, 0.0000084200000000, -0.0041296500000000 ] - [ 0.0094103600000000, 0.0027801200000000, -0.0123653600000000 ] - [ -0.0061188400000000, -0.0004847300000000, 0.0030602900000000 ] - [ 0.0093623000000000, -0.0001957700000000, -0.0021378900000000 ] - [ -0.0061268000000000, 0.0005882300000000, 0.0019802100000000 ] - [ -0.0016524200000000, 0.0006789200000000, 0.0015888600000000 ] - [ -0.0016270400000000, -0.0006559300000000, 0.0020027900000000 ] - [ 0.0004229000000000, 0.0002227200000000, -0.0009289900000000 ] - [ 0.0004341600000000, -0.0002828700000000, -0.0015801400000000 ] - [ 0.0004184100000000, -0.0000127800000000, 0.0010693800000000 ] - [ -0.0026782900000000, 0.0003217200000000, -0.0028054900000000 ] - [ -0.0024647700000000, -0.0006134200000000, -0.0030254200000000 ] - [ 0.0005039700000000, 0.0000372400000000, 0.0006069700000000 ] - [ -0.0020870900000000, -0.0012069100000000, 0.0059703200000000 ] - [ -0.0229737900000000, 0.0035862000000000, -0.0160989200000000 ] - [ -0.0140034500000000, -0.0021638300000000, -0.0155377900000000 ] - [ 0.0008058700000000, 0.0006279300000000, 0.0021767500000000 ] - [ -0.0297921100000000, -0.0022007700000000, 0.0016292700000000 ] - [ -0.0302269400000000, 0.0009731200000000, 0.0142446900000000 ] - [ 0.0008105300000000, 0.0001333500000000, -0.0015494200000000 ] - [ 0.0008264100000000, -0.0002289000000000, -0.0030517400000000 ] - [ 0.0037058200000000, 0.0002318200000000, -0.0023952500000000 ] - [ -0.0024997200000000, 0.0000864500000000, 0.0015794500000000 ] - [ 0.0037031800000000, 0.0000730300000000, -0.0018862200000000 ] - [ -0.0025029300000000, -0.0002411500000000, 0.0011347400000000 ] - [ 0.0087576600000000, 0.0032685300000000, 0.0030368100000000 ] - [ -0.0026942700000000, 0.0000168900000000, -0.0007387800000000 ] - [ 0.0012011900000000, 0.0003001700000000, -0.0005020600000000 ] - [ -0.0024195200000000, -0.0000526000000000, -0.0020729600000000 ] - [ 0.0015741600000000, 0.0001852100000000, 0.0023986900000000 ] - [ -0.0021027400000000, -0.0012572300000000, -0.0014498800000000 ] - [ 0.0019849300000000, 0.0107735500000000, -0.0080175500000000 ] - [ -0.0019713100000000, -0.0011340000000000, 0.0010128500000000 ] - [ -0.0010275700000000, 0.0197084500000000, -0.0007024800000000 ] - [ -0.0020558100000000, -0.0016527900000000, 0.0013679300000000 ] - [ 0.0010163600000000, 0.0000859300000000, -0.0011338400000000 ] - [ -0.0016267400000000, -0.0007262400000000, -0.0008769100000000 ] - [ -0.0018049300000000, 0.0014390900000000, 0.0015426300000000 ] - [ -0.0062752400000000, -0.0156812500000000, -0.0083605100000000 ] - [ -0.0019446400000000, 0.0009287100000000, -0.0010700300000000 ] - [ 0.0012425200000000, 0.0000049200000000, -0.0000728800000000 ] - [ -0.0020156600000000, -0.0163379100000000, -0.0037741800000000 ] - [ -0.0020076900000000, 0.0017252200000000, 0.0009547100000000 ] - [ 0.0014232700000000, 0.0000454300000000, -0.0005752800000000 ] - [ -0.0012829800000000, 0.0010489800000000, -0.0017251000000000 ] - [ -0.0093807700000000, 0.0017235100000000, 0.0012455600000000 ] - [ 0.0090328700000000, 0.0018944200000000, 0.0093682300000000 ] - [ -0.0119646900000000, 0.0017396200000000, 0.0021187700000000 ] - [ 0.0159030400000000, -0.0021161600000000, -0.0082175200000000 ] - [ -0.0191488500000000, -0.0000437700000000, -0.0073698200000000 ] - [ 0.0147038400000000, 0.0023803300000000, -0.0113495200000000 ] - [ -0.0048470000000000, -0.0009236000000000, 0.0032781000000000 ] - [ 0.0092957600000000, -0.0010398600000000, 0.0053933800000000 ] - [ -0.0058378700000000, 0.0004528400000000, -0.0025271600000000 ] - [ 0.0040899800000000, -0.0008743500000000, -0.0024242500000000 ] - [ -0.0031072300000000, 0.0005204100000000, 0.0017279400000000 ] - [ 0.0044375100000000, -0.0000108000000000, 0.0024376200000000 ] - [ -0.0035481200000000, -0.0011252800000000, 0.0010425800000000 ] - [ 0.0038352600000000, -0.0004050500000000, 0.0031235900000000 ] - [ -0.0033571000000000, 0.0021747000000000, -0.0001350700000000 ] - [ 0.0043143000000000, -0.0001742100000000, -0.0020627400000000 ] - [ 0.0006625700000000, 0.0003247600000000, -0.0002149900000000 ] - [ -0.0006511300000000, -0.0018911800000000, 0.0028865300000000 ] - [ 0.0038787900000000, 0.0019798300000000, 0.0005454800000000 ] - [ -0.0017852700000000, -0.0018891500000000, -0.0045504600000000 ] - [ -0.0125410600000000, 0.0092206100000000, 0.0062239700000000 ] - [ 0.0045758700000000, 0.0019954300000000, -0.0001990800000000 ] - [ -0.0003948300000000, -0.0006435600000000, 0.0030272000000000 ] - [ 0.0005505100000000, 0.0002041400000000, -0.0000187000000000 ] - [ -0.0055002100000000, 0.0019069700000000, -0.0033944100000000 ] - [ 0.0041533000000000, -0.0017716300000000, -0.0008503300000000 ] - [ -0.0018886500000000, 0.0010807700000000, 0.0022530600000000 ] - [ 0.0009424100000000, -0.0001691100000000, 0.0003832400000000 ] - [ -0.0065362100000000, 0.0008832700000000, -0.0026748600000000 ] - [ 0.0039645700000000, -0.0023909500000000, 0.0011195800000000 ] - [ -0.0017126100000000, 0.0007709600000000, 0.0035473000000000 ] - [ 0.0013521200000000, -0.0001162900000000, -0.0004272000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0174021100000000, -0.0652653100000000, -0.0101452200000000 ] - [ 0.0000499500000000, -0.0000145300000000, 0.0001351500000000 ] - [ 0.0003822000000000, -0.0008846700000000, -0.0001272600000000 ] - [ -0.0000459800000000, -0.0000350700000000, -0.0000943200000000 ] - [ 0.0002104200000000, -0.0015498200000000, -0.0068320300000000 ] - [ -0.0005382100000000, -0.0000977700000000, 0.0002543800000000 ] - [ -0.0027170000000000, -0.0015448800000000, 0.0057093100000000 ] - [ 0.0005349400000000, -0.0000996600000000, -0.0004061300000000 ] - [ -0.0006876900000000, 0.0013488900000000, -0.0004392200000000 ] - [ 0.0006266600000000, 0.0013490300000000, 0.0002974900000000 ] - [ -0.0003165400000000, 0.0001644000000000, 0.0002075500000000 ] - [ 0.0001839600000000, 0.0001633600000000, -0.0000663200000000 ] - [ 0.0000230500000000, 0.0007237300000000, -0.0000504700000000 ] - [ 0.0003427400000000, 0.0020204500000000, -0.0001871400000000 ] - [ -0.0005599500000000, 0.0025267700000000, 0.0002907200000000 ] - [ 0.0000812600000000, 0.0002373100000000, -0.0001176200000000 ] - [ 0.0012708400000000, -0.0025320800000000, -0.0006587200000000 ] - [ -0.0034669100000000, 0.0022582300000000, -0.0021280000000000 ] - [ 0.0021562200000000, 0.0023445200000000, 0.0029737300000000 ] - [ -0.0005924500000000, -0.0000954200000000, -0.0002631300000000 ] - [ -0.0010901600000000, -0.0051152300000000, -0.0020265700000000 ] - [ 0.0021924400000000, -0.0051083600000000, 0.0013683900000000 ] - [ 0.0001892600000000, -0.0003882400000000, -0.0002288200000000 ] - [ -0.0001817500000000, -0.0003876500000000, -0.0000726700000000 ] - [ 0.0001153300000000, 0.0012182100000000, -0.0000694100000000 ] - [ -0.0002006200000000, 0.0000720800000000, 0.0002558800000000 ] - [ 0.0002646200000000, 0.0012216500000000, -0.0005133800000000 ] - [ 0.0001238000000000, 0.0000730900000000, -0.0001145600000000 ] - [ 0.0031628000000000, 0.0132565500000000, -0.0022038900000000 ] - [ -0.0000237700000000, 0.0000960900000000, 0.0000120700000000 ] - [ 0.0002521500000000, 0.0003278100000000, 0.0000570300000000 ] - [ -0.0000946400000000, 0.0002009400000000, -0.0000101800000000 ] - [ -0.0003183700000000, -0.0001528800000000, 0.0038191100000000 ] - [ -0.0000099000000000, -0.0001802800000000, 0.0002623200000000 ] - [ -0.0069701900000000, 0.0054084600000000, -0.0098161200000000 ] - [ 0.0001477600000000, -0.0000786700000000, -0.0000238500000000 ] - [ -0.0099866500000000, 0.0181543200000000, -0.0034254700000000 ] - [ 0.0000530300000000, -0.0000106200000000, 0.0000965700000000 ] - [ 0.0000118500000000, 0.0005482600000000, -0.0000572900000000 ] - [ 0.0001513100000000, 0.0005475600000000, 0.0001088000000000 ] - [ -0.0003201000000000, -0.0000756800000000, 0.0001098400000000 ] - [ 0.0067504600000000, 0.0042426000000000, 0.0050530200000000 ] - [ -0.0002576900000000, -0.0002052300000000, -0.0002211800000000 ] - [ 0.0000590700000000, -0.0005804400000000, -0.0004929200000000 ] - [ 0.0066928800000000, 0.0152517600000000, 0.0078122400000000 ] - [ -0.0001436800000000, -0.0001299100000000, 0.0000158200000000 ] - [ 0.0001892900000000, 0.0004367700000000, 0.0001241200000000 ] - [ -0.0001375000000000, 0.0005438000000000, -0.0002189200000000 ] - [ -0.0023829700000000, 0.0028689000000000, 0.0014220100000000 ] - [ 0.0010765300000000, 0.0006494100000000, 0.0011156700000000 ] - [ 0.0030323300000000, 0.0110004000000000, 0.0036671400000000 ] - [ -0.0009607700000000, 0.0005725700000000, 0.0010085900000000 ] - [ -0.0047045900000000, 0.0116790000000000, -0.0045513400000000 ] - [ 0.0002632900000000, 0.0009315400000000, -0.0014322900000000 ] - [ 0.0013498500000000, 0.0008906600000000, -0.0011037100000000 ] - [ -0.0013353900000000, 0.0006153300000000, -0.0004988000000000 ] - [ -0.0037919000000000, -0.0128042100000000, -0.0010756700000000 ] - [ 0.0005821600000000, -0.0009789100000000, -0.0004294200000000 ] - [ -0.0004289700000000, -0.0006080600000000, 0.0003558700000000 ] - [ 0.0001345000000000, -0.0004358000000000, 0.0001071100000000 ] - [ 0.0002192200000000, -0.0021807700000000, -0.0003035300000000 ] - [ 0.0000972600000000, -0.0004290400000000, -0.0000885800000000 ] - [ 0.0039759500000000, -0.0133819600000000, 0.0016962300000000 ] - [ -0.0004934100000000, -0.0004482900000000, 0.0004124900000000 ] - [ -0.0000369000000000, -0.0001969500000000, -0.0001028400000000 ] - [ 0.0001081900000000, -0.0008759500000000, 0.0006540600000000 ] - [ -0.0014613600000000, 0.0000129100000000, 0.0001552400000000 ] - [ 0.0016240200000000, -0.0015189900000000, -0.0019811500000000 ] - [ -0.0098796100000000, 0.0133058500000000, 0.0093586900000000 ] - [ -0.0006314600000000, 0.0002729900000000, -0.0000426500000000 ] - [ 0.0004118400000000, 0.0005424600000000, 0.0012641400000000 ] - [ -0.0000095700000000, 0.0001849400000000, 0.0001593200000000 ] - [ -0.0010401700000000, -0.0009276100000000, 0.0013375100000000 ] - [ 0.0006970800000000, -0.0003881000000000, -0.0002335900000000 ] - [ 0.0001269600000000, -0.0007871800000000, -0.0005923900000000 ] - [ -0.0000603100000000, -0.0001722800000000, 0.0001056100000000 ] - [ -0.0022568500000000, 0.0013953900000000, 0.0025258500000000 ] - [ 0.0005543600000000, 0.0001440600000000, 0.0002134600000000 ] - [ 0.0000020500000000, 0.0006633900000000, -0.0008814300000000 ] - [ 0.0002579900000000, 0.0002000400000000, -0.0001943200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0180544100000000, 0.0659169400000000, 0.0107107400000000 ] - [ -0.0000774000000000, -0.0000165600000000, -0.0000710600000000 ] - [ -0.0004154900000000, 0.0008523100000000, 0.0001705800000000 ] - [ 0.0000202500000000, 0.0000001400000000, 0.0001543100000000 ] - [ -0.0001882100000000, 0.0015299100000000, 0.0069122600000000 ] - [ 0.0005940000000000, 0.0001313800000000, -0.0002139600000000 ] - [ 0.0027948400000000, 0.0015340900000000, -0.0057191100000000 ] - [ -0.0004811200000000, 0.0001289300000000, 0.0004330700000000 ] - [ 0.0006718200000000, -0.0013131400000000, 0.0003862100000000 ] - [ -0.0006840600000000, -0.0013128800000000, -0.0003406600000000 ] - [ 0.0002937700000000, -0.0001286600000000, -0.0002672200000000 ] - [ -0.0002171600000000, -0.0001300800000000, 0.0000071800000000 ] - [ 0.0000148900000000, -0.0007618400000000, 0.0000116200000000 ] - [ -0.0003334200000000, -0.0020535400000000, 0.0001159700000000 ] - [ 0.0006325100000000, -0.0025579300000000, -0.0002909400000000 ] - [ -0.0000326600000000, -0.0002705600000000, 0.0000871800000000 ] - [ -0.0012083500000000, 0.0025500600000000, 0.0005924500000000 ] - [ 0.0036034100000000, -0.0022279900000000, 0.0021514700000000 ] - [ -0.0022076300000000, -0.0023143400000000, -0.0031306900000000 ] - [ 0.0006125000000000, 0.0001231100000000, 0.0001917200000000 ] - [ 0.0009327800000000, 0.0050961200000000, 0.0020016100000000 ] - [ -0.0021488600000000, 0.0050975800000000, -0.0014675000000000 ] - [ -0.0002274200000000, 0.0003546200000000, 0.0001779700000000 ] - [ 0.0001249300000000, 0.0003544600000000, 0.0000466100000000 ] - [ -0.0000806900000000, -0.0012562600000000, 0.0001061400000000 ] - [ 0.0002392200000000, -0.0001085500000000, -0.0002138600000000 ] - [ -0.0002480400000000, -0.0012563600000000, 0.0005919000000000 ] - [ -0.0000955600000000, -0.0001067900000000, 0.0001758000000000 ] - [ -0.0032428300000000, -0.0134452800000000, 0.0022800700000000 ] - [ -0.0000181800000000, -0.0000575400000000, 0.0000294200000000 ] - [ -0.0003086700000000, -0.0002947700000000, -0.0000216200000000 ] - [ 0.0000491800000000, -0.0001639600000000, 0.0000516200000000 ] - [ 0.0003114600000000, 0.0001625300000000, -0.0037746800000000 ] - [ -0.0000018100000000, 0.0002070100000000, -0.0001920100000000 ] - [ 0.0070246400000000, -0.0053691900000000, 0.0099904600000000 ] - [ -0.0001623500000000, 0.0001132900000000, 0.0000982000000000 ] - [ 0.0097475100000000, -0.0179249400000000, 0.0034134500000000 ] - [ -0.0000346700000000, -0.0000050600000000, -0.0000247900000000 ] - [ 0.0000001500000000, -0.0005416400000000, 0.0001273100000000 ] - [ -0.0001375000000000, -0.0005463500000000, -0.0000376400000000 ] - [ 0.0002977200000000, 0.0000842700000000, -0.0001842000000000 ] - [ -0.0068199300000000, -0.0042085300000000, -0.0051843400000000 ] - [ 0.0002480000000000, 0.0002058700000000, 0.0001470500000000 ] - [ -0.0000748100000000, 0.0005707100000000, 0.0004144700000000 ] - [ -0.0065210200000000, -0.0151021400000000, -0.0077073800000000 ] - [ 0.0001537700000000, 0.0000927100000000, -0.0000857200000000 ] - [ -0.0001728300000000, -0.0004503600000000, -0.0002033900000000 ] - [ 0.0001504200000000, -0.0005681000000000, 0.0001483100000000 ] - [ 0.0023938100000000, -0.0028862300000000, -0.0014161500000000 ] - [ -0.0010944300000000, -0.0006623500000000, -0.0011562700000000 ] - [ -0.0030813200000000, -0.0111034300000000, -0.0037161800000000 ] - [ 0.0009433400000000, -0.0005637600000000, -0.0009850600000000 ] - [ 0.0047484900000000, -0.0118190100000000, 0.0045969000000000 ] - [ -0.0002590600000000, -0.0009224900000000, 0.0013902400000000 ] - [ -0.0013531600000000, -0.0009037400000000, 0.0011244300000000 ] - [ 0.0013658000000000, -0.0006271900000000, 0.0005269100000000 ] - [ 0.0038659800000000, 0.0127506800000000, 0.0011435800000000 ] - [ -0.0005985200000000, 0.0009821500000000, 0.0004467300000000 ] - [ 0.0004393400000000, 0.0006111800000000, -0.0003698100000000 ] - [ -0.0001527500000000, 0.0004326500000000, -0.0001188500000000 ] - [ -0.0002289100000000, 0.0021895500000000, 0.0003146200000000 ] - [ -0.0000854200000000, 0.0004266200000000, 0.0001042800000000 ] - [ -0.0040107400000000, 0.0133451600000000, -0.0017768400000000 ] - [ 0.0005140600000000, 0.0004497100000000, -0.0004263900000000 ] - [ -0.0001056300000000, 0.0002001400000000, 0.0000787100000000 ] - [ -0.0002472100000000, 0.0008949300000000, -0.0006783700000000 ] - [ 0.0013019300000000, 0.0000058200000000, -0.0001829700000000 ] - [ -0.0017547600000000, 0.0015405800000000, 0.0019424400000000 ] - [ 0.0106710700000000, -0.0138626300000000, -0.0098943900000000 ] - [ 0.0007736100000000, -0.0002965900000000, 0.0000132500000000 ] - [ -0.0002699100000000, -0.0005554000000000, -0.0012909900000000 ] - [ 0.0001509600000000, -0.0001892600000000, -0.0001886600000000 ] - [ 0.0009687800000000, 0.0010900600000000, -0.0013768900000000 ] - [ -0.0008308400000000, 0.0004090100000000, 0.0002593800000000 ] - [ -0.0002648000000000, 0.0008064200000000, 0.0006158900000000 ] - [ -0.0000771500000000, 0.0001762400000000, -0.0000814700000000 ] - [ 0.0023519900000000, -0.0014938000000000, -0.0024434300000000 ] - [ -0.0004185700000000, -0.0001618600000000, -0.0001824200000000 ] - [ 0.0001393800000000, -0.0006709700000000, 0.0009124400000000 ] - [ -0.0001180600000000, -0.0002049400000000, 0.0002209500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0510995800000000, -0.0106734700000000, -0.1144186400000000 ] - [ 0.0019747300000000, 0.0000811200000000, -0.0010561200000000 ] - [ 0.0012525400000000, -0.0001771800000000, 0.0075607100000000 ] - [ 0.0041350100000000, -0.0001468900000000, 0.0046883200000000 ] - [ -0.0020997000000000, -0.0056328800000000, 0.0239553200000000 ] - [ 0.0019674800000000, 0.0004433800000000, -0.0010128400000000 ] - [ -0.0124726000000000, 0.0069746000000000, 0.0243239400000000 ] - [ 0.0030761800000000, -0.0002111300000000, -0.0010318000000000 ] - [ 0.0020037300000000, 0.0003405500000000, -0.0034443600000000 ] - [ 0.0015964200000000, -0.0003893400000000, -0.0034384100000000 ] - [ -0.0015674100000000, -0.0000146000000000, 0.0023232100000000 ] - [ -0.0009250000000000, 0.0002577000000000, 0.0023272000000000 ] - [ -0.0010750400000000, 0.0000054900000000, -0.0008626700000000 ] - [ 0.0028100400000000, 0.0001215300000000, 0.0023711900000000 ] - [ 0.0030097700000000, -0.0003196900000000, 0.0026394300000000 ] - [ -0.0006116900000000, 0.0000803200000000, -0.0003790500000000 ] - [ -0.0059736100000000, -0.0006011100000000, 0.0018128400000000 ] - [ 0.0160439000000000, -0.0021282600000000, 0.0138112500000000 ] - [ 0.0155828800000000, 0.0030900800000000, 0.0211372300000000 ] - [ -0.0021833800000000, -0.0002065500000000, -0.0005328100000000 ] - [ 0.0141265000000000, -0.0014636400000000, -0.0104033900000000 ] - [ 0.0017047500000000, 0.0019723000000000, -0.0103581700000000 ] - [ -0.0030246600000000, 0.0000331300000000, 0.0049959100000000 ] - [ -0.0015529900000000, 0.0001763700000000, 0.0050048700000000 ] - [ -0.0018872600000000, -0.0005728100000000, 0.0014715800000000 ] - [ 0.0011243900000000, -0.0001676000000000, -0.0006273300000000 ] - [ -0.0023991500000000, -0.0001027900000000, 0.0014491400000000 ] - [ 0.0015777400000000, 0.0002156600000000, -0.0006364200000000 ] - [ -0.0030266100000000, 0.0023150700000000, -0.0074265400000000 ] - [ 0.0007449300000000, 0.0000332500000000, -0.0006452100000000 ] - [ 0.0005061200000000, -0.0000164700000000, 0.0027461800000000 ] - [ 0.0020755400000000, 0.0000537400000000, 0.0023999800000000 ] - [ -0.0013194500000000, 0.0016352100000000, 0.0048775200000000 ] - [ 0.0013584800000000, 0.0010022900000000, 0.0016632900000000 ] - [ 0.0070543700000000, -0.0199602500000000, 0.0126225300000000 ] - [ 0.0006550300000000, -0.0001182800000000, -0.0007739800000000 ] - [ 0.0032583800000000, -0.0110160100000000, -0.0039299800000000 ] - [ 0.0007109700000000, 0.0004329500000000, -0.0015268600000000 ] - [ -0.0011988100000000, 0.0015144000000000, 0.0032155700000000 ] - [ 0.0015056300000000, 0.0009009800000000, 0.0016420900000000 ] - [ 0.0000099300000000, -0.0000670500000000, -0.0014301600000000 ] - [ 0.0092521600000000, 0.0133286400000000, 0.0038935300000000 ] - [ 0.0020644000000000, -0.0013400300000000, 0.0013407900000000 ] - [ -0.0012547600000000, -0.0012238100000000, 0.0014677300000000 ] - [ 0.0038295600000000, 0.0136528100000000, -0.0033046800000000 ] - [ 0.0008412900000000, 0.0000105100000000, -0.0012135800000000 ] - [ -0.0011356500000000, -0.0012326900000000, 0.0022791100000000 ] - [ 0.0008936300000000, -0.0008529100000000, 0.0019199300000000 ] - [ 0.0097254800000000, -0.0013541300000000, -0.0126931800000000 ] - [ -0.0056612200000000, -0.0017474900000000, -0.0088647600000000 ] - [ 0.0043766200000000, -0.0008580400000000, 0.0194641300000000 ] - [ -0.0039190600000000, 0.0006502900000000, 0.0041669700000000 ] - [ -0.0046073800000000, 0.0011548300000000, 0.0118410600000000 ] - [ -0.0017618100000000, -0.0017729700000000, 0.0096460800000000 ] - [ 0.0074809000000000, 0.0025436300000000, -0.0130406100000000 ] - [ -0.0093930300000000, 0.0018525100000000, -0.0085366100000000 ] - [ 0.0009589100000000, -0.0021698700000000, 0.0034110900000000 ] - [ -0.0008187500000000, -0.0001571500000000, 0.0033162600000000 ] - [ 0.0017784800000000, -0.0003014500000000, -0.0037247100000000 ] - [ -0.0036936200000000, -0.0001573300000000, -0.0039911200000000 ] - [ 0.0028530000000000, -0.0014477000000000, -0.0039183900000000 ] - [ -0.0023624600000000, 0.0005753000000000, -0.0039615100000000 ] - [ 0.0016857600000000, 0.0045115200000000, 0.0062214000000000 ] - [ -0.0021739200000000, -0.0000551900000000, 0.0026705000000000 ] - [ 0.0004443500000000, 0.0004417300000000, -0.0011132800000000 ] - [ -0.0011401900000000, 0.0028386800000000, -0.0036661100000000 ] - [ -0.0032776100000000, -0.0013174800000000, 0.0010362000000000 ] - [ 0.0029854100000000, -0.0023692800000000, 0.0040180400000000 ] - [ -0.0046027300000000, 0.0072699800000000, 0.0096548000000000 ] - [ -0.0029876000000000, -0.0006570200000000, 0.0014245100000000 ] - [ 0.0002069700000000, 0.0009328500000000, -0.0055318400000000 ] - [ 0.0001599700000000, 0.0000709800000000, -0.0006215400000000 ] - [ 0.0034117900000000, 0.0034157400000000, 0.0043767700000000 ] - [ -0.0026665000000000, 0.0010046000000000, 0.0014345200000000 ] - [ 0.0005725400000000, -0.0026643600000000, -0.0041312800000000 ] - [ -0.0004742900000000, -0.0002331700000000, -0.0008552100000000 ] - [ 0.0035914800000000, 0.0001749900000000, 0.0046499600000000 ] - [ -0.0023623300000000, 0.0011692300000000, 0.0004625000000000 ] - [ -0.0001924100000000, -0.0012362400000000, -0.0040862800000000 ] - [ -0.0000759000000000, -0.0001446800000000, -0.0005457700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0501740200000000, 0.0101777100000000, 0.1127279000000000 ] - [ -0.0019852700000000, -0.0001216100000000, 0.0011059400000000 ] - [ -0.0012808000000000, 0.0001197400000000, -0.0074865500000000 ] - [ -0.0041532800000000, 0.0001040800000000, -0.0046279600000000 ] - [ 0.0020871000000000, 0.0057854900000000, -0.0242089700000000 ] - [ -0.0019235700000000, -0.0003996200000000, 0.0010644900000000 ] - [ 0.0122865800000000, -0.0067858800000000, -0.0238401400000000 ] - [ -0.0030035900000000, 0.0002473800000000, 0.0010450500000000 ] - [ -0.0020404800000000, -0.0002918100000000, 0.0033775700000000 ] - [ -0.0016076600000000, 0.0004355100000000, 0.0033860200000000 ] - [ 0.0015275100000000, 0.0000537500000000, -0.0023609900000000 ] - [ 0.0008827900000000, -0.0002164200000000, -0.0023592500000000 ] - [ 0.0011004400000000, -0.0000448000000000, 0.0008319900000000 ] - [ -0.0027526400000000, -0.0001694000000000, -0.0023881000000000 ] - [ -0.0029649200000000, 0.0002722600000000, -0.0026913100000000 ] - [ 0.0006377600000000, -0.0001183600000000, 0.0003224000000000 ] - [ 0.0060298300000000, 0.0006509000000000, -0.0018405300000000 ] - [ -0.0159635200000000, 0.0021549300000000, -0.0138930400000000 ] - [ -0.0154157600000000, -0.0030116600000000, -0.0209157800000000 ] - [ 0.0021771700000000, 0.0002436500000000, 0.0004546100000000 ] - [ -0.0141361100000000, 0.0013832100000000, 0.0102024100000000 ] - [ -0.0015607200000000, -0.0020405900000000, 0.0102479300000000 ] - [ 0.0029972800000000, -0.0000781000000000, -0.0050257000000000 ] - [ 0.0014957400000000, -0.0002235400000000, -0.0050164800000000 ] - [ 0.0019125400000000, 0.0005351200000000, -0.0013969200000000 ] - [ -0.0010883700000000, 0.0001262500000000, 0.0006765800000000 ] - [ 0.0024298000000000, 0.0000684000000000, -0.0014167300000000 ] - [ -0.0015312600000000, -0.0002541300000000, 0.0006679500000000 ] - [ 0.0029987700000000, -0.0021817400000000, 0.0074249600000000 ] - [ -0.0007753100000000, 0.0000100700000000, 0.0006871900000000 ] - [ -0.0005392800000000, 0.0000537200000000, -0.0026892800000000 ] - [ -0.0021012100000000, -0.0000152800000000, -0.0023459700000000 ] - [ 0.0013061200000000, -0.0016490000000000, -0.0047928800000000 ] - [ -0.0013690000000000, -0.0010069000000000, -0.0015815300000000 ] - [ -0.0069957700000000, 0.0196418700000000, -0.0124208200000000 ] - [ -0.0006609400000000, 0.0001244600000000, 0.0008371200000000 ] - [ -0.0031758400000000, 0.0109321000000000, 0.0040674400000000 ] - [ -0.0006949300000000, -0.0004333400000000, 0.0015974300000000 ] - [ 0.0011940300000000, -0.0014812600000000, -0.0031330100000000 ] - [ -0.0014821700000000, -0.0008909700000000, -0.0015680000000000 ] - [ -0.0000295900000000, 0.0000650800000000, 0.0013584200000000 ] - [ -0.0093027600000000, -0.0133969400000000, -0.0039246800000000 ] - [ -0.0020604900000000, 0.0013198600000000, -0.0014161300000000 ] - [ 0.0012302500000000, 0.0011997700000000, -0.0015516600000000 ] - [ -0.0038163500000000, -0.0135850100000000, 0.0031077200000000 ] - [ -0.0008209400000000, -0.0000207200000000, 0.0011326000000000 ] - [ 0.0011554600000000, 0.0012472000000000, -0.0023376500000000 ] - [ -0.0008829800000000, 0.0008575300000000, -0.0019835700000000 ] - [ -0.0097880600000000, 0.0013691500000000, 0.0126444200000000 ] - [ 0.0056545600000000, 0.0017407800000000, 0.0088065000000000 ] - [ -0.0026225800000000, 0.0014346400000000, -0.0174607400000000 ] - [ 0.0038382500000000, -0.0006262600000000, -0.0040834400000000 ] - [ 0.0032909000000000, -0.0008374800000000, -0.0123217000000000 ] - [ 0.0017509700000000, 0.0017728600000000, -0.0096355600000000 ] - [ -0.0073679100000000, -0.0025115400000000, 0.0129400400000000 ] - [ 0.0093159400000000, -0.0018402600000000, 0.0085106100000000 ] - [ -0.0009999300000000, 0.0022007300000000, -0.0034550500000000 ] - [ 0.0008244300000000, 0.0001527700000000, -0.0033174800000000 ] - [ -0.0017678000000000, 0.0002876500000000, 0.0037284300000000 ] - [ 0.0036794900000000, 0.0001586600000000, 0.0039899500000000 ] - [ -0.0028419400000000, 0.0014400300000000, 0.0038779800000000 ] - [ 0.0023527100000000, -0.0005732300000000, 0.0039215500000000 ] - [ -0.0016647100000000, -0.0044327100000000, -0.0061148300000000 ] - [ 0.0021554400000000, 0.0000478700000000, -0.0026411900000000 ] - [ -0.0005842800000000, -0.0004448200000000, 0.0010761900000000 ] - [ 0.0010079300000000, -0.0028555400000000, 0.0036205200000000 ] - [ 0.0031190400000000, 0.0013059300000000, -0.0010464300000000 ] - [ -0.0031211000000000, 0.0023746900000000, -0.0039819900000000 ] - [ 0.0051171600000000, -0.0076681600000000, -0.0097860900000000 ] - [ 0.0031176700000000, 0.0006491400000000, -0.0014632000000000 ] - [ -0.0000640900000000, -0.0009160200000000, 0.0054785600000000 ] - [ -0.0000176100000000, -0.0000665000000000, 0.0005998800000000 ] - [ -0.0034835100000000, -0.0033032800000000, -0.0044052000000000 ] - [ 0.0025171800000000, -0.0009997200000000, -0.0014135400000000 ] - [ -0.0007177000000000, 0.0026253500000000, 0.0041367100000000 ] - [ 0.0003337600000000, 0.0002291600000000, 0.0008838700000000 ] - [ -0.0035835600000000, -0.0003380700000000, -0.0044312300000000 ] - [ 0.0024897000000000, -0.0011659200000000, -0.0004219600000000 ] - [ 0.0003355000000000, 0.0012491900000000, 0.0040926000000000 ] - [ 0.0002164600000000, 0.0001479600000000, 0.0005617400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015923900000000, -0.0003352900000000, -0.0012917000000000 ] - [ 0.0020662300000000, -0.0000201800000000, 0.0013846700000000 ] - [ -0.0020219700000000, -0.0069905300000000, 0.0070461600000000 ] - [ 0.0019385200000000, 0.0001347600000000, 0.0006760200000000 ] - [ 0.0011252200000000, -0.0098056800000000, -0.0031924200000000 ] - [ 0.0020647000000000, 0.0000653000000000, -0.0006761500000000 ] - [ -0.0009837800000000, 0.0000254000000000, 0.0012198400000000 ] - [ 0.0016399800000000, 0.0001634200000000, -0.0014677600000000 ] - [ -0.0012603400000000, -0.0000482200000000, 0.0012164000000000 ] - [ 0.0019096300000000, 0.0002676200000000, -0.0020807200000000 ] - [ 0.0062583200000000, -0.0068204000000000, -0.0093528000000000 ] - [ 0.0017727600000000, 0.0003314900000000, -0.0000459200000000 ] - [ 0.0019799300000000, -0.0066353500000000, 0.0037941200000000 ] - [ 0.0020309200000000, 0.0001249800000000, 0.0008085800000000 ] - [ -0.0013983900000000, -0.0002027300000000, -0.0011650300000000 ] - [ 0.0013102700000000, 0.0001252700000000, 0.0008676300000000 ] - [ 0.0019799300000000, 0.0066353500000000, 0.0037941200000000 ] - [ 0.0020309200000000, -0.0001249800000000, 0.0008085800000000 ] - [ -0.0013983900000000, 0.0002027300000000, -0.0011650300000000 ] - [ 0.0013102700000000, -0.0001252700000000, 0.0008676300000000 ] - [ -0.0012603400000000, 0.0000482200000000, 0.0012164000000000 ] - [ 0.0019096300000000, -0.0002676200000000, -0.0020807200000000 ] - [ 0.0062583200000000, 0.0068204000000000, -0.0093528000000000 ] - [ 0.0017727600000000, -0.0003314900000000, -0.0000459200000000 ] - [ 0.0011252200000000, 0.0098056800000000, -0.0031924200000000 ] - [ 0.0020647000000000, -0.0000653000000000, -0.0006761500000000 ] - [ -0.0009837800000000, -0.0000254000000000, 0.0012198400000000 ] - [ 0.0016399800000000, -0.0001634200000000, -0.0014677600000000 ] - [ -0.0015923900000000, 0.0003352900000000, -0.0012917000000000 ] - [ 0.0020662300000000, 0.0000201800000000, 0.0013846700000000 ] - [ -0.0020219700000000, 0.0069905300000000, 0.0070461600000000 ] - [ 0.0019385200000000, -0.0001347600000000, 0.0006760200000000 ] - [ -0.0568522800000000, 0.0000000000000000, -0.0065056700000000 ] - [ 0.0015947500000000, 0.0000000000000000, 0.0003082000000000 ] - [ -0.0007734700000000, 0.0000000000000000, 0.0000107200000000 ] - [ 0.0009260900000000, 0.0000000000000000, 0.0000587800000000 ] - [ 0.0006643600000000, 0.0000000000000000, -0.0020115300000000 ] - [ 0.0012041500000000, 0.0000000000000000, 0.0010819600000000 ] - [ 0.0006688200000000, 0.0000000000000000, 0.0003718400000000 ] - [ 0.0012049700000000, 0.0000000000000000, -0.0010542700000000 ] - [ 0.0039332800000000, 0.0000000000000000, 0.0029659600000000 ] - [ 0.0038681000000000, 0.0000000000000000, -0.0063357800000000 ] - [ 0.0003295900000000, 0.0000000000000000, -0.0012380800000000 ] - [ 0.0003371700000000, 0.0000000000000000, 0.0005006800000000 ] - [ -0.0009029900000000, 0.0000000000000000, 0.0001132800000000 ] - [ 0.0012116700000000, 0.0000000000000000, 0.0000396800000000 ] - [ 0.0019529300000000, 0.0000000000000000, -0.0010057300000000 ] - [ 0.0010020200000000, 0.0000000000000000, 0.0001487900000000 ] - [ 0.0151066100000000, -0.0012808300000000, 0.0009443400000000 ] - [ -0.0043836100000000, -0.0000289000000000, -0.0002264100000000 ] - [ 0.0033163800000000, 0.0001330700000000, 0.0001827900000000 ] - [ -0.0035541700000000, -0.0001095000000000, 0.0001053300000000 ] - [ -0.0025386300000000, 0.0019130500000000, 0.0049833700000000 ] - [ -0.0039648100000000, -0.0013295300000000, -0.0034448200000000 ] - [ -0.0027718100000000, 0.0006400400000000, -0.0029247500000000 ] - [ -0.0030624800000000, -0.0006133300000000, 0.0047610500000000 ] - [ -0.0025386300000000, -0.0019130500000000, 0.0049833700000000 ] - [ -0.0039648100000000, 0.0013295300000000, -0.0034448200000000 ] - [ -0.0027718100000000, -0.0006400400000000, -0.0029247500000000 ] - [ -0.0030624800000000, 0.0006133300000000, 0.0047610500000000 ] - [ 0.0151066100000000, 0.0012808300000000, 0.0009443400000000 ] - [ -0.0043836100000000, 0.0000289000000000, -0.0002264100000000 ] - [ 0.0033163800000000, -0.0001330700000000, 0.0001827900000000 ] - [ -0.0035541700000000, 0.0001095000000000, 0.0001053300000000 ] - [ -0.0014399800000000, 0.0000000000000000, -0.0000747900000000 ] - [ -0.0014010400000000, 0.0000000000000000, -0.0010512900000000 ] - [ 0.0001438800000000, 0.0000000000000000, -0.0002483100000000 ] - [ -0.0002757900000000, 0.0000000000000000, 0.0005800100000000 ] - [ 0.0033343100000000, 0.0000000000000000, 0.0053670100000000 ] - [ -0.0021101500000000, 0.0000000000000000, 0.0001805400000000 ] - [ 0.0030592200000000, 0.0000000000000000, 0.0005124800000000 ] - [ -0.0010876200000000, 0.0000000000000000, -0.0001220600000000 ] - [ 0.0034643900000000, 0.0000000000000000, -0.0000930000000000 ] - [ -0.0015344100000000, 0.0000000000000000, 0.0001136100000000 ] - [ 0.0018057500000000, 0.0000000000000000, 0.0002142600000000 ] - [ -0.0012490400000000, 0.0000000000000000, 0.0000172400000000 ] - [ 0.0003957900000000, 0.0000000000000000, 0.0003546600000000 ] - [ -0.0001618700000000, 0.0000000000000000, -0.0000076200000000 ] - [ 0.0121026900000000, 0.0000000000000000, 0.0019690100000000 ] - [ -0.0053894300000000, 0.0000000000000000, 0.0005957800000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015668600000000, 0.0002966800000000, 0.0013373100000000 ] - [ -0.0021149500000000, -0.0000100800000000, -0.0013428200000000 ] - [ 0.0020517400000000, 0.0070046900000000, -0.0070067700000000 ] - [ -0.0019865300000000, -0.0001716300000000, -0.0006366100000000 ] - [ -0.0010302800000000, 0.0099215900000000, 0.0032444200000000 ] - [ -0.0020437200000000, -0.0000251700000000, 0.0007293900000000 ] - [ 0.0010248100000000, 0.0000073800000000, -0.0011727400000000 ] - [ -0.0016094600000000, -0.0001274600000000, 0.0015201400000000 ] - [ 0.0012187900000000, 0.0000797200000000, -0.0012676300000000 ] - [ -0.0019518400000000, -0.0002413900000000, 0.0020440800000000 ] - [ -0.0062685300000000, 0.0067471400000000, 0.0092022400000000 ] - [ -0.0018096200000000, -0.0002903700000000, -0.0000091500000000 ] - [ -0.0019895700000000, 0.0065823800000000, -0.0038501600000000 ] - [ -0.0019900100000000, -0.0001662900000000, -0.0008543500000000 ] - [ 0.0014339600000000, 0.0001670200000000, 0.0011214400000000 ] - [ -0.0012636500000000, -0.0001581600000000, -0.0009066900000000 ] - [ -0.0019895700000000, -0.0065823800000000, -0.0038501600000000 ] - [ -0.0019900100000000, 0.0001662900000000, -0.0008543500000000 ] - [ 0.0014339600000000, -0.0001670200000000, 0.0011214400000000 ] - [ -0.0012636500000000, 0.0001581600000000, -0.0009066900000000 ] - [ 0.0012187900000000, -0.0000797200000000, -0.0012676300000000 ] - [ -0.0019518400000000, 0.0002413900000000, 0.0020440800000000 ] - [ -0.0062685300000000, -0.0067471400000000, 0.0092022400000000 ] - [ -0.0018096200000000, 0.0002903700000000, -0.0000091500000000 ] - [ -0.0010302800000000, -0.0099215900000000, 0.0032444200000000 ] - [ -0.0020437200000000, 0.0000251700000000, 0.0007293900000000 ] - [ 0.0010248100000000, -0.0000073800000000, -0.0011727400000000 ] - [ -0.0016094600000000, 0.0001274600000000, 0.0015201400000000 ] - [ 0.0015668600000000, -0.0002966800000000, 0.0013373100000000 ] - [ -0.0021149500000000, 0.0000100800000000, -0.0013428200000000 ] - [ 0.0020517400000000, -0.0070046900000000, -0.0070067700000000 ] - [ -0.0019865300000000, 0.0001716300000000, -0.0006366100000000 ] - [ 0.0579320200000000, 0.0000000000000000, 0.0068180800000000 ] - [ -0.0016107200000000, 0.0000000000000000, -0.0002400900000000 ] - [ 0.0007599300000000, 0.0000000000000000, 0.0000606600000000 ] - [ -0.0009399400000000, 0.0000000000000000, 0.0000104000000000 ] - [ -0.0006540700000000, 0.0000000000000000, 0.0020872300000000 ] - [ -0.0011956700000000, 0.0000000000000000, -0.0010217200000000 ] - [ -0.0006510400000000, 0.0000000000000000, -0.0003046100000000 ] - [ -0.0011957900000000, 0.0000000000000000, 0.0011243600000000 ] - [ -0.0038963800000000, 0.0000000000000000, -0.0029741600000000 ] - [ -0.0039599300000000, 0.0000000000000000, 0.0064099100000000 ] - [ -0.0003462300000000, 0.0000000000000000, 0.0011758100000000 ] - [ -0.0003399200000000, 0.0000000000000000, -0.0005630200000000 ] - [ 0.0009148900000000, 0.0000000000000000, -0.0001803000000000 ] - [ -0.0012043700000000, 0.0000000000000000, -0.0001035100000000 ] - [ -0.0019587100000000, 0.0000000000000000, 0.0009709000000000 ] - [ -0.0009915000000000, 0.0000000000000000, -0.0002190100000000 ] - [ -0.0151087200000000, 0.0010428900000000, -0.0008642200000000 ] - [ 0.0043967100000000, 0.0000248300000000, 0.0002196100000000 ] - [ -0.0033267100000000, -0.0001428200000000, -0.0001833100000000 ] - [ 0.0035666300000000, 0.0001124800000000, -0.0001156600000000 ] - [ 0.0025214700000000, -0.0019685800000000, -0.0049862000000000 ] - [ 0.0039977800000000, 0.0013004300000000, 0.0034578700000000 ] - [ 0.0027470900000000, -0.0006507500000000, 0.0029265500000000 ] - [ 0.0030722800000000, 0.0006102500000000, -0.0047511600000000 ] - [ 0.0025214700000000, 0.0019685800000000, -0.0049862000000000 ] - [ 0.0039977800000000, -0.0013004300000000, 0.0034578700000000 ] - [ 0.0027470900000000, 0.0006507500000000, 0.0029265500000000 ] - [ 0.0030722800000000, -0.0006102500000000, -0.0047511600000000 ] - [ -0.0151087200000000, -0.0010428900000000, -0.0008642200000000 ] - [ 0.0043967100000000, -0.0000248300000000, 0.0002196100000000 ] - [ -0.0033267100000000, 0.0001428200000000, -0.0001833100000000 ] - [ 0.0035666300000000, -0.0001124800000000, -0.0001156600000000 ] - [ 0.0013317800000000, 0.0000000000000000, 0.0000438300000000 ] - [ 0.0012441800000000, 0.0000000000000000, 0.0010254800000000 ] - [ -0.0002826500000000, 0.0000000000000000, 0.0002230300000000 ] - [ 0.0001311600000000, 0.0000000000000000, -0.0006120100000000 ] - [ -0.0032855000000000, 0.0000000000000000, -0.0055183400000000 ] - [ 0.0022619700000000, 0.0000000000000000, -0.0002077500000000 ] - [ -0.0029165000000000, 0.0000000000000000, -0.0005520300000000 ] - [ 0.0012284100000000, 0.0000000000000000, 0.0000953800000000 ] - [ -0.0036187400000000, 0.0000000000000000, 0.0001351600000000 ] - [ 0.0013984900000000, 0.0000000000000000, -0.0000837700000000 ] - [ -0.0019503600000000, 0.0000000000000000, -0.0002180500000000 ] - [ 0.0011110000000000, 0.0000000000000000, 0.0000085400000000 ] - [ -0.0002622700000000, 0.0000000000000000, -0.0003363800000000 ] - [ 0.0003052800000000, 0.0000000000000000, 0.0000325900000000 ] - [ -0.0130941900000000, 0.0000000000000000, -0.0022453600000000 ] - [ 0.0055263300000000, 0.0000000000000000, -0.0005524400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001809200000000, -0.0002167900000000, 0.0016267300000000 ] - [ 0.0012309800000000, -0.0002178700000000, 0.0010251500000000 ] - [ -0.0108660000000000, 0.0052998000000000, -0.0198602800000000 ] - [ 0.0011144000000000, -0.0001198200000000, -0.0000983100000000 ] - [ -0.0197899600000000, 0.0181217900000000, 0.0111019200000000 ] - [ 0.0016841900000000, 0.0000162200000000, -0.0004088200000000 ] - [ -0.0000697900000000, 0.0005676200000000, -0.0014898000000000 ] - [ 0.0007495600000000, 0.0005707400000000, -0.0008833000000000 ] - [ -0.0000226700000000, -0.0005424500000000, -0.0012304200000000 ] - [ 0.0009200200000000, -0.0001772700000000, -0.0013557000000000 ] - [ -0.0155026300000000, 0.0042883300000000, 0.0132833100000000 ] - [ 0.0014319000000000, -0.0000528100000000, -0.0000764300000000 ] - [ -0.0162212400000000, 0.0151171700000000, -0.0134913700000000 ] - [ 0.0017220900000000, -0.0001264000000000, -0.0000311400000000 ] - [ 0.0000492100000000, 0.0004162200000000, 0.0012012900000000 ] - [ 0.0010567600000000, 0.0005306800000000, 0.0008288100000000 ] - [ 0.0164836000000000, 0.0152226400000000, 0.0137513000000000 ] - [ -0.0016934700000000, -0.0000971100000000, 0.0000041000000000 ] - [ -0.0000343100000000, 0.0004588100000000, -0.0012756500000000 ] - [ -0.0010286800000000, 0.0005759400000000, -0.0008771000000000 ] - [ -0.0000284800000000, -0.0006109400000000, 0.0011920000000000 ] - [ -0.0009400900000000, -0.0002369600000000, 0.0013023400000000 ] - [ 0.0156496500000000, 0.0041421800000000, -0.0134444700000000 ] - [ -0.0014560200000000, -0.0001165200000000, 0.0000534400000000 ] - [ 0.0194385100000000, 0.0179711900000000, -0.0108495000000000 ] - [ -0.0016357500000000, -0.0000166200000000, 0.0004520200000000 ] - [ 0.0001104900000000, 0.0005251900000000, 0.0015066400000000 ] - [ -0.0007046600000000, 0.0005241200000000, 0.0009079100000000 ] - [ 0.0001989900000000, -0.0000879400000000, -0.0016536400000000 ] - [ -0.0012601300000000, -0.0001631900000000, -0.0009819400000000 ] - [ 0.0106522300000000, 0.0054889200000000, 0.0197438000000000 ] - [ -0.0011276600000000, -0.0000735600000000, 0.0001490500000000 ] - [ -0.0002544800000000, -0.1590191500000000, 0.0011838300000000 ] - [ -0.0000043500000000, -0.0015779100000000, 0.0000399600000000 ] - [ -0.0000073300000000, -0.0015704600000000, 0.0000229900000000 ] - [ -0.0000046100000000, -0.0010032400000000, 0.0000321800000000 ] - [ 0.0000061500000000, 0.0052166000000000, 0.0000465800000000 ] - [ 0.0000137800000000, 0.0048141900000000, 0.0000408600000000 ] - [ -0.0000007500000000, 0.0052169400000000, 0.0000261800000000 ] - [ 0.0000137600000000, 0.0048143200000000, 0.0000250200000000 ] - [ -0.0000695700000000, -0.0033743000000000, -0.0000575900000000 ] - [ 0.0000394200000000, -0.0033741200000000, -0.0000915400000000 ] - [ -0.0000058400000000, -0.0031931200000000, -0.0000454900000000 ] - [ -0.0000108700000000, -0.0031934100000000, -0.0000353900000000 ] - [ 0.0000042800000000, 0.0016522600000000, -0.0000379100000000 ] - [ 0.0000083500000000, 0.0013784600000000, -0.0000342500000000 ] - [ 0.0000250600000000, 0.0625860400000000, -0.0000630200000000 ] - [ 0.0000082700000000, 0.0015343900000000, -0.0000325400000000 ] - [ -0.0023764200000000, 0.0039107600000000, 0.0023458000000000 ] - [ 0.0001095200000000, 0.0000741100000000, 0.0003327100000000 ] - [ -0.0004109900000000, -0.0000020700000000, -0.0001641600000000 ] - [ 0.0001109100000000, -0.0001531700000000, -0.0001908000000000 ] - [ 0.0065440300000000, 0.0016490700000000, -0.0093922000000000 ] - [ -0.0094709000000000, 0.0017264700000000, -0.0068292700000000 ] - [ 0.0081549300000000, -0.0020722200000000, 0.0052941200000000 ] - [ -0.0049920300000000, -0.0018137000000000, 0.0067951100000000 ] - [ -0.0065466100000000, 0.0015136900000000, 0.0093024800000000 ] - [ 0.0094164600000000, 0.0016117400000000, 0.0067824200000000 ] - [ -0.0081156800000000, -0.0020705600000000, -0.0052810100000000 ] - [ 0.0049676100000000, -0.0018116200000000, -0.0067333500000000 ] - [ 0.0027766400000000, -0.0001215300000000, -0.0035473400000000 ] - [ -0.0001390000000000, 0.0000556300000000, -0.0003464200000000 ] - [ 0.0004422900000000, -0.0000179500000000, 0.0002436100000000 ] - [ -0.0001279300000000, -0.0001592100000000, 0.0002060000000000 ] - [ -0.0000998000000000, -0.0049674900000000, -0.0000131100000000 ] - [ -0.0000471600000000, -0.0053045100000000, -0.0000036100000000 ] - [ -0.0000667400000000, -0.0010454200000000, -0.0000102600000000 ] - [ -0.0000728500000000, -0.0012347700000000, -0.0000099500000000 ] - [ 0.0001296800000000, 0.0039410200000000, 0.0001063200000000 ] - [ 0.0000617800000000, 0.0011434100000000, -0.0000101800000000 ] - [ 0.0000788500000000, 0.0058468900000000, -0.0000495600000000 ] - [ 0.0000667200000000, 0.0011066800000000, -0.0000150100000000 ] - [ -0.0000598400000000, -0.0061881800000000, -0.0000130100000000 ] - [ -0.0000718700000000, -0.0012944700000000, 0.0000121600000000 ] - [ -0.0000653500000000, -0.0041061300000000, 0.0000412000000000 ] - [ -0.0000735300000000, -0.0009259400000000, 0.0000130200000000 ] - [ 0.0000645900000000, 0.0012563500000000, 0.0000232600000000 ] - [ 0.0000738700000000, 0.0010522600000000, 0.0000210400000000 ] - [ -0.0000719800000000, 0.0057914000000000, -0.0000361400000000 ] - [ 0.0001194200000000, 0.0047206700000000, -0.0000156600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0023875200000000, 0.0038105100000000, 0.0048916000000000 ] - [ 0.0014577500000000, 0.0002118100000000, 0.0016410100000000 ] - [ 0.0079439100000000, -0.0098309300000000, 0.0124678500000000 ] - [ -0.0009943900000000, -0.0000783200000000, -0.0007812100000000 ] - [ -0.0006995200000000, 0.0034116400000000, -0.0040000100000000 ] - [ 0.0013506500000000, -0.0000423400000000, -0.0015405300000000 ] - [ -0.0011426500000000, 0.0001062600000000, 0.0032020300000000 ] - [ -0.0008970700000000, -0.0000539100000000, 0.0016354200000000 ] - [ -0.0000530000000000, -0.0004349300000000, 0.0014834500000000 ] - [ -0.0010463100000000, -0.0001673900000000, 0.0013460000000000 ] - [ -0.0082697800000000, 0.0051036900000000, 0.0038906400000000 ] - [ 0.0015594800000000, 0.0001649900000000, -0.0014163300000000 ] - [ 0.0037333000000000, -0.0077890300000000, -0.0032619900000000 ] - [ -0.0009618100000000, -0.0000683700000000, -0.0011966600000000 ] - [ 0.0005612200000000, -0.0001795900000000, 0.0022905400000000 ] - [ 0.0017042500000000, 0.0001646600000000, 0.0019301100000000 ] - [ 0.0037333000000000, 0.0077890300000000, -0.0032619900000000 ] - [ -0.0009618100000000, 0.0000683700000000, -0.0011966600000000 ] - [ 0.0005612200000000, 0.0001795900000000, 0.0022905400000000 ] - [ 0.0017042500000000, -0.0001646600000000, 0.0019301100000000 ] - [ -0.0000530000000000, 0.0004349300000000, 0.0014834500000000 ] - [ -0.0010463100000000, 0.0001673900000000, 0.0013460000000000 ] - [ -0.0082697800000000, -0.0051036900000000, 0.0038906400000000 ] - [ 0.0015594800000000, -0.0001649900000000, -0.0014163300000000 ] - [ -0.0006995200000000, -0.0034116400000000, -0.0040000100000000 ] - [ 0.0013506500000000, 0.0000423400000000, -0.0015405300000000 ] - [ -0.0011426500000000, -0.0001062600000000, 0.0032020300000000 ] - [ -0.0008970700000000, 0.0000539100000000, 0.0016354200000000 ] - [ -0.0023875200000000, -0.0038105100000000, 0.0048916000000000 ] - [ 0.0014577500000000, -0.0002118100000000, 0.0016410100000000 ] - [ 0.0079439100000000, 0.0098309300000000, 0.0124678500000000 ] - [ -0.0009943900000000, 0.0000783200000000, -0.0007812100000000 ] - [ -0.0068676000000000, 0.0000000000000000, -0.0926257100000000 ] - [ 0.0002686100000000, 0.0000000000000000, -0.0009398700000000 ] - [ -0.0000326700000000, 0.0000000000000000, 0.0024713100000000 ] - [ 0.0000178900000000, 0.0000000000000000, 0.0008989700000000 ] - [ -0.0003315900000000, 0.0000000000000000, 0.0001561900000000 ] - [ 0.0010962600000000, 0.0000000000000000, 0.0009665500000000 ] - [ 0.0020455600000000, 0.0000000000000000, 0.0001662100000000 ] - [ -0.0010463700000000, 0.0000000000000000, 0.0009687500000000 ] - [ 0.0064160600000000, 0.0000000000000000, 0.0008438800000000 ] - [ -0.0029858700000000, 0.0000000000000000, 0.0008348400000000 ] - [ -0.0005363200000000, 0.0000000000000000, 0.0012409200000000 ] - [ 0.0012018100000000, 0.0000000000000000, 0.0012383500000000 ] - [ 0.0001545500000000, 0.0000000000000000, 0.0011630800000000 ] - [ 0.0000771500000000, 0.0000000000000000, 0.0008272500000000 ] - [ -0.0009919000000000, 0.0000000000000000, 0.0039874800000000 ] - [ 0.0001880300000000, 0.0000000000000000, -0.0008426500000000 ] - [ -0.0002360500000000, -0.0092307500000000, 0.0162691400000000 ] - [ -0.0008977200000000, 0.0003625700000000, 0.0030377300000000 ] - [ -0.0005711600000000, -0.0012040700000000, -0.0065302100000000 ] - [ 0.0000127400000000, -0.0004300400000000, -0.0032054300000000 ] - [ 0.0031831300000000, -0.0019083600000000, 0.0009085200000000 ] - [ -0.0038562600000000, -0.0021610700000000, -0.0023166300000000 ] - [ -0.0063185800000000, 0.0007737200000000, -0.0048089300000000 ] - [ 0.0026537600000000, 0.0005581700000000, -0.0038479100000000 ] - [ 0.0031831300000000, 0.0019083600000000, 0.0009085200000000 ] - [ -0.0038562600000000, 0.0021610700000000, -0.0023166300000000 ] - [ -0.0063185800000000, -0.0007737200000000, -0.0048089300000000 ] - [ 0.0026537600000000, -0.0005581700000000, -0.0038479100000000 ] - [ -0.0002360500000000, 0.0092307500000000, 0.0162691400000000 ] - [ -0.0008977200000000, -0.0003625700000000, 0.0030377300000000 ] - [ -0.0005711600000000, 0.0012040700000000, -0.0065302100000000 ] - [ 0.0000127400000000, 0.0004300400000000, -0.0032054300000000 ] - [ 0.0005729500000000, 0.0000000000000000, 0.0030133400000000 ] - [ -0.0002125400000000, 0.0000000000000000, 0.0018470600000000 ] - [ -0.0002408400000000, 0.0000000000000000, -0.0013096100000000 ] - [ 0.0000931300000000, 0.0000000000000000, -0.0013019100000000 ] - [ 0.0019093000000000, 0.0000000000000000, 0.0338747000000000 ] - [ 0.0001923900000000, 0.0000000000000000, 0.0000311400000000 ] - [ 0.0015425800000000, 0.0000000000000000, -0.0045635000000000 ] - [ -0.0002936600000000, 0.0000000000000000, -0.0001103100000000 ] - [ 0.0006626800000000, 0.0000000000000000, 0.0000622300000000 ] - [ -0.0003890800000000, 0.0000000000000000, -0.0000033600000000 ] - [ 0.0005716300000000, 0.0000000000000000, -0.0024875800000000 ] - [ -0.0000537800000000, 0.0000000000000000, 0.0000677700000000 ] - [ 0.0006350500000000, 0.0000000000000000, -0.0018375200000000 ] - [ -0.0002855300000000, 0.0000000000000000, -0.0015017300000000 ] - [ 0.0041028700000000, 0.0000000000000000, 0.0052895800000000 ] - [ 0.0008626000000000, 0.0000000000000000, 0.0033977300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0023061700000000, -0.0037878000000000, -0.0047843800000000 ] - [ -0.0014978500000000, -0.0002494200000000, -0.0016029500000000 ] - [ -0.0081038000000000, 0.0099736300000000, -0.0125787600000000 ] - [ 0.0009539600000000, 0.0000360600000000, 0.0008248200000000 ] - [ 0.0007872900000000, -0.0034190800000000, 0.0039896600000000 ] - [ -0.0013155900000000, 0.0000853500000000, 0.0015782100000000 ] - [ 0.0011778600000000, -0.0000685700000000, -0.0031538200000000 ] - [ 0.0009193700000000, 0.0000954700000000, -0.0015785100000000 ] - [ 0.0000172100000000, 0.0004785200000000, -0.0015311800000000 ] - [ 0.0010218500000000, 0.0002071000000000, -0.0014062900000000 ] - [ 0.0082819600000000, -0.0051276200000000, -0.0039257800000000 ] - [ -0.0015951700000000, -0.0001229400000000, 0.0013798300000000 ] - [ -0.0037182700000000, 0.0077233000000000, 0.0031515500000000 ] - [ 0.0010016000000000, 0.0000252600000000, 0.0011501300000000 ] - [ -0.0005203100000000, 0.0001392600000000, -0.0023214000000000 ] - [ -0.0016721300000000, -0.0002075300000000, -0.0019724800000000 ] - [ -0.0037182700000000, -0.0077233000000000, 0.0031515500000000 ] - [ 0.0010016000000000, -0.0000252600000000, 0.0011501300000000 ] - [ -0.0005203100000000, -0.0001392600000000, -0.0023214000000000 ] - [ -0.0016721300000000, 0.0002075300000000, -0.0019724800000000 ] - [ 0.0000172100000000, -0.0004785200000000, -0.0015311800000000 ] - [ 0.0010218500000000, -0.0002071000000000, -0.0014062900000000 ] - [ 0.0082819600000000, 0.0051276200000000, -0.0039257800000000 ] - [ -0.0015951700000000, 0.0001229400000000, 0.0013798300000000 ] - [ 0.0007872900000000, 0.0034190800000000, 0.0039896600000000 ] - [ -0.0013155900000000, -0.0000853500000000, 0.0015782100000000 ] - [ 0.0011778600000000, 0.0000685700000000, -0.0031538200000000 ] - [ 0.0009193700000000, -0.0000954700000000, -0.0015785100000000 ] - [ 0.0023061700000000, 0.0037878000000000, -0.0047843800000000 ] - [ -0.0014978500000000, 0.0002494200000000, -0.0016029500000000 ] - [ -0.0081038000000000, -0.0099736300000000, -0.0125787600000000 ] - [ 0.0009539600000000, -0.0000360600000000, 0.0008248200000000 ] - [ 0.0064507100000000, 0.0000000000000000, 0.0902895500000000 ] - [ -0.0002805900000000, 0.0000000000000000, 0.0010106100000000 ] - [ 0.0000187700000000, 0.0000000000000000, -0.0023937000000000 ] - [ -0.0000339000000000, 0.0000000000000000, -0.0008247800000000 ] - [ 0.0003462500000000, 0.0000000000000000, -0.0001056600000000 ] - [ -0.0010836400000000, 0.0000000000000000, -0.0008980500000000 ] - [ -0.0020464300000000, 0.0000000000000000, -0.0000898900000000 ] - [ 0.0010584500000000, 0.0000000000000000, -0.0008950100000000 ] - [ -0.0063313800000000, 0.0000000000000000, -0.0009134400000000 ] - [ 0.0029473800000000, 0.0000000000000000, -0.0009253000000000 ] - [ 0.0005224400000000, 0.0000000000000000, -0.0013050200000000 ] - [ -0.0012144500000000, 0.0000000000000000, -0.0013074600000000 ] - [ -0.0001378500000000, 0.0000000000000000, -0.0012378300000000 ] - [ -0.0000622400000000, 0.0000000000000000, -0.0009053600000000 ] - [ 0.0009885400000000, 0.0000000000000000, -0.0040454600000000 ] - [ -0.0001758100000000, 0.0000000000000000, 0.0007693900000000 ] - [ 0.0002644200000000, 0.0092077400000000, -0.0161315300000000 ] - [ 0.0008916800000000, -0.0003625900000000, -0.0030440600000000 ] - [ 0.0005463800000000, 0.0011791600000000, 0.0064983500000000 ] - [ -0.0000096600000000, 0.0004367100000000, 0.0032045000000000 ] - [ -0.0031813800000000, 0.0018799000000000, -0.0008392200000000 ] - [ 0.0038770100000000, 0.0021253700000000, 0.0023273800000000 ] - [ 0.0063493000000000, -0.0007815000000000, 0.0048185600000000 ] - [ -0.0026473000000000, -0.0005541500000000, 0.0038402200000000 ] - [ -0.0031813800000000, -0.0018799000000000, -0.0008392200000000 ] - [ 0.0038770100000000, -0.0021253700000000, 0.0023273800000000 ] - [ 0.0063493000000000, 0.0007815000000000, 0.0048185600000000 ] - [ -0.0026473000000000, 0.0005541500000000, 0.0038402200000000 ] - [ 0.0002644200000000, -0.0092077400000000, -0.0161315300000000 ] - [ 0.0008916800000000, 0.0003625900000000, -0.0030440600000000 ] - [ 0.0005463800000000, -0.0011791600000000, 0.0064983500000000 ] - [ -0.0000096600000000, -0.0004367100000000, 0.0032045000000000 ] - [ -0.0006882400000000, 0.0000000000000000, -0.0030385800000000 ] - [ 0.0000516700000000, 0.0000000000000000, -0.0018896100000000 ] - [ 0.0000983500000000, 0.0000000000000000, 0.0012832500000000 ] - [ -0.0002299400000000, 0.0000000000000000, 0.0012795100000000 ] - [ -0.0013342500000000, 0.0000000000000000, -0.0314371900000000 ] - [ -0.0000568000000000, 0.0000000000000000, -0.0000562400000000 ] - [ -0.0014044700000000, 0.0000000000000000, 0.0045000100000000 ] - [ 0.0004359000000000, 0.0000000000000000, 0.0000783300000000 ] - [ -0.0008027300000000, 0.0000000000000000, -0.0000097600000000 ] - [ 0.0002493800000000, 0.0000000000000000, 0.0000309500000000 ] - [ -0.0007232600000000, 0.0000000000000000, 0.0024912700000000 ] - [ -0.0000798700000000, 0.0000000000000000, -0.0000453700000000 ] - [ -0.0004895700000000, 0.0000000000000000, 0.0018597600000000 ] - [ 0.0004233400000000, 0.0000000000000000, 0.0015225000000000 ] - [ -0.0039824000000000, 0.0000000000000000, -0.0052215400000000 ] - [ -0.0007024600000000, 0.0000000000000000, -0.0033555900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0093494900000000, -0.0024023700000000, 0.0097703800000000 ] - [ -0.0090344000000000, 0.0010739000000000, -0.0056364100000000 ] - [ 0.0119811700000000, 0.0029014200000000, 0.0030378300000000 ] - [ -0.0158914300000000, -0.0009764700000000, -0.0038369600000000 ] - [ 0.0169198700000000, -0.0044289700000000, 0.0048367600000000 ] - [ -0.0146386300000000, 0.0002807900000000, 0.0017580600000000 ] - [ 0.0048334500000000, 0.0013681100000000, -0.0074064000000000 ] - [ -0.0092321700000000, -0.0013383000000000, 0.0093643600000000 ] - [ 0.0030708200000000, 0.0004516700000000, -0.0017951800000000 ] - [ -0.0044328700000000, -0.0001227600000000, 0.0036643700000000 ] - [ 0.0058165700000000, 0.0038581800000000, -0.0010338900000000 ] - [ -0.0040849500000000, -0.0005695000000000, 0.0008054200000000 ] - [ 0.0034145000000000, -0.0040071000000000, 0.0016843100000000 ] - [ -0.0042982500000000, 0.0004842900000000, -0.0021899700000000 ] - [ 0.0035746000000000, -0.0002362200000000, 0.0028226700000000 ] - [ -0.0038138500000000, -0.0001094100000000, -0.0023756800000000 ] - [ 0.0125003800000000, 0.0032146100000000, 0.0039477100000000 ] - [ -0.0157964300000000, -0.0009287800000000, -0.0039131300000000 ] - [ 0.0093881300000000, -0.0023741100000000, 0.0097406500000000 ] - [ -0.0089935600000000, 0.0010994500000000, -0.0056770800000000 ] - [ 0.0047846300000000, 0.0013357200000000, -0.0074448400000000 ] - [ -0.0092958900000000, -0.0013620900000000, 0.0093395500000000 ] - [ 0.0192588900000000, -0.0050423700000000, 0.0030391300000000 ] - [ -0.0147157300000000, 0.0002401100000000, 0.0017601600000000 ] - [ 0.0057790200000000, 0.0037999800000000, -0.0009310700000000 ] - [ -0.0040434200000000, -0.0006117800000000, 0.0008354000000000 ] - [ 0.0031048800000000, 0.0004164300000000, -0.0017508900000000 ] - [ -0.0043995500000000, -0.0001590100000000, 0.0037144500000000 ] - [ 0.0035237600000000, -0.0002089200000000, 0.0028719600000000 ] - [ -0.0038499500000000, -0.0000726000000000, -0.0023356100000000 ] - [ 0.0033229200000000, -0.0039817200000000, 0.0016643700000000 ] - [ -0.0043326200000000, 0.0005250000000000, -0.0021400700000000 ] - [ 0.0150815800000000, -0.0023465200000000, -0.0002597500000000 ] - [ -0.0044013600000000, 0.0001279600000000, -0.0008556700000000 ] - [ 0.0033126500000000, -0.0004214400000000, -0.0005233400000000 ] - [ -0.0035665400000000, 0.0001375100000000, 0.0000488900000000 ] - [ -0.0027503600000000, 0.0081250500000000, 0.0063562800000000 ] - [ -0.0030595700000000, -0.0049898000000000, -0.0026165500000000 ] - [ -0.0025355400000000, 0.0065506900000000, -0.0031422800000000 ] - [ -0.0039685600000000, -0.0094460000000000, 0.0039046300000000 ] - [ -0.0025225400000000, 0.0065465600000000, -0.0032221000000000 ] - [ -0.0039971100000000, -0.0094349100000000, 0.0038272900000000 ] - [ -0.0027663100000000, 0.0081310300000000, 0.0063082400000000 ] - [ -0.0030773600000000, -0.0049781400000000, -0.0026824200000000 ] - [ 0.0033296500000000, -0.0004325600000000, -0.0005902300000000 ] - [ -0.0035521200000000, 0.0001037800000000, -0.0000249500000000 ] - [ 0.0151405500000000, -0.0028112200000000, -0.0002394900000000 ] - [ -0.0043834600000000, 0.0001233400000000, -0.0009272000000000 ] - [ -0.1537826400000000, -0.0055816400000000, 0.0035759900000000 ] - [ 0.0257532700000000, 0.0009383100000000, 0.0044120500000000 ] - [ -0.0179593700000000, -0.0017395500000000, -0.0029839200000000 ] - [ 0.0155496700000000, 0.0002239800000000, -0.0002916800000000 ] - [ 0.0300153300000000, 0.0099037000000000, -0.0447209500000000 ] - [ 0.0301110000000000, -0.0055091900000000, 0.0233774300000000 ] - [ 0.0300782600000000, -0.0054995700000000, 0.0232874800000000 ] - [ 0.0301799800000000, 0.0099626300000000, -0.0450011200000000 ] - [ 0.0011984600000000, -0.0004343600000000, -0.0029287500000000 ] - [ 0.0011499200000000, -0.0008591000000000, 0.0023292800000000 ] - [ 0.0012039400000000, -0.0008577800000000, 0.0023464200000000 ] - [ 0.0011618700000000, -0.0004487900000000, -0.0029073000000000 ] - [ -0.0176569800000000, 0.0108663500000000, 0.0037742400000000 ] - [ 0.0106511000000000, -0.0012616900000000, 0.0011059600000000 ] - [ -0.0080897700000000, 0.0018596800000000, -0.0010775500000000 ] - [ 0.0095986000000000, -0.0004366100000000, -0.0007353900000000 ] - [ 0.0136617500000000, 0.0186199300000000, 0.0013616100000000 ] - [ 0.0133687700000000, -0.0141404000000000, 0.0041318600000000 ] - [ -0.0006620000000000, 0.0012768800000000, -0.0000645900000000 ] - [ 0.0008342200000000, -0.0011769400000000, -0.0013730700000000 ] - [ -0.0090675400000000, -0.0034947200000000, 0.0011825300000000 ] - [ 0.0051818100000000, 0.0003067000000000, -0.0002551500000000 ] - [ -0.0159904700000000, -0.0001075800000000, -0.0024702700000000 ] - [ 0.0050179100000000, -0.0002212600000000, -0.0002162200000000 ] - [ -0.0161003800000000, -0.0000900300000000, -0.0024530600000000 ] - [ 0.0048747000000000, -0.0002089900000000, -0.0001832300000000 ] - [ -0.0091932200000000, -0.0034913700000000, 0.0012714100000000 ] - [ 0.0050448100000000, 0.0003170900000000, -0.0002351300000000 ] - [ -0.0005176200000000, 0.0012716200000000, -0.0000383500000000 ] - [ 0.0009688600000000, -0.0011830600000000, -0.0013495900000000 ] - [ 0.0137323500000000, 0.0184076900000000, 0.0013624000000000 ] - [ 0.0136304100000000, -0.0143144900000000, 0.0042149400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017231100000000, 0.0028452200000000, -0.0013245200000000 ] - [ -0.0019000800000000, 0.0006349900000000, -0.0017144200000000 ] - [ -0.0014936300000000, 0.0110607400000000, -0.0009941400000000 ] - [ 0.0020915400000000, 0.0005459800000000, 0.0006639900000000 ] - [ 0.0005055000000000, 0.0117042500000000, -0.0010704200000000 ] - [ -0.0023492400000000, 0.0009458600000000, 0.0017906100000000 ] - [ 0.0009449500000000, 0.0009179500000000, -0.0025254300000000 ] - [ 0.0010687000000000, 0.0006432400000000, -0.0018301700000000 ] - [ 0.0004899500000000, -0.0005928500000000, -0.0003203900000000 ] - [ -0.0000241000000000, -0.0004161600000000, -0.0001798700000000 ] - [ 0.0004254900000000, -0.0127816500000000, -0.0022083600000000 ] - [ -0.0008797300000000, -0.0009615800000000, -0.0001828500000000 ] - [ 0.0021991700000000, -0.0133633900000000, -0.0045189200000000 ] - [ -0.0001486400000000, -0.0004660800000000, 0.0000264700000000 ] - [ -0.0011086000000000, -0.0022124900000000, 0.0014359700000000 ] - [ -0.0003754900000000, -0.0004433500000000, -0.0005883400000000 ] - [ -0.0016524800000000, 0.0110500500000000, -0.0013019900000000 ] - [ 0.0021199400000000, 0.0005845900000000, 0.0006155200000000 ] - [ -0.0017121600000000, 0.0029108100000000, -0.0014009200000000 ] - [ -0.0018776900000000, 0.0006778300000000, -0.0017777100000000 ] - [ 0.0008872900000000, 0.0008772800000000, -0.0025375200000000 ] - [ 0.0010169200000000, 0.0005985000000000, -0.0018670100000000 ] - [ 0.0001859800000000, 0.0118000000000000, -0.0009187100000000 ] - [ -0.0024348900000000, 0.0009058100000000, 0.0017598300000000 ] - [ 0.0004671500000000, -0.0127738400000000, -0.0021675300000000 ] - [ -0.0008594400000000, -0.0010016100000000, -0.0001348800000000 ] - [ 0.0005378100000000, -0.0006263100000000, -0.0002646000000000 ] - [ 0.0000017400000000, -0.0004515400000000, -0.0001288800000000 ] - [ -0.0011233000000000, -0.0021570900000000, 0.0014564700000000 ] - [ -0.0004302700000000, -0.0004117100000000, -0.0005560000000000 ] - [ 0.0021760900000000, -0.0133657800000000, -0.0044244600000000 ] - [ -0.0001964600000000, -0.0004328400000000, 0.0000730600000000 ] - [ -0.0013111500000000, -0.0001164900000000, -0.0086928800000000 ] - [ -0.0000363300000000, 0.0000614600000000, 0.0003995100000000 ] - [ 0.0001298400000000, -0.0000122400000000, -0.0011482800000000 ] - [ -0.0001153800000000, -0.0001415100000000, -0.0003990900000000 ] - [ 0.0006473800000000, -0.0020606500000000, -0.0007363400000000 ] - [ -0.0006036600000000, -0.0018053900000000, -0.0005157000000000 ] - [ 0.0019447400000000, 0.0016285700000000, 0.0019283000000000 ] - [ -0.0013100200000000, 0.0017148200000000, 0.0021804400000000 ] - [ 0.0019265200000000, 0.0015453600000000, 0.0018498600000000 ] - [ -0.0013217200000000, 0.0016340900000000, 0.0021032300000000 ] - [ 0.0006404300000000, -0.0020899500000000, -0.0008205700000000 ] - [ -0.0006154000000000, -0.0018302600000000, -0.0005923000000000 ] - [ 0.0001402600000000, -0.0000057900000000, -0.0012239900000000 ] - [ -0.0001014400000000, -0.0001698800000000, -0.0004731000000000 ] - [ -0.0010103500000000, 0.0039282700000000, -0.0097671000000000 ] - [ -0.0000237100000000, 0.0000681000000000, 0.0003261500000000 ] - [ -0.0055979400000000, -0.1381471100000000, -0.0044313600000000 ] - [ 0.0009385500000000, -0.0019988500000000, -0.0040118400000000 ] - [ -0.0017359300000000, -0.0012087500000000, 0.0020072100000000 ] - [ 0.0002216600000000, 0.0007374400000000, 0.0023701500000000 ] - [ -0.0054657600000000, -0.0058572500000000, 0.0094847100000000 ] - [ 0.0098898200000000, -0.0058553300000000, 0.0068180500000000 ] - [ 0.0099811400000000, -0.0059027000000000, 0.0068840500000000 ] - [ -0.0055311600000000, -0.0058995800000000, 0.0095772600000000 ] - [ 0.0008389900000000, 0.0033477400000000, 0.0002216400000000 ] - [ 0.0004687500000000, 0.0033559600000000, 0.0004983200000000 ] - [ 0.0004130400000000, 0.0033478900000000, 0.0004661100000000 ] - [ 0.0008870900000000, 0.0033562400000000, 0.0002127400000000 ] - [ -0.0108633100000000, 0.1194072700000000, 0.0259189100000000 ] - [ 0.0012622400000000, 0.0012552100000000, -0.0010354600000000 ] - [ -0.0018541400000000, 0.0020518900000000, -0.0015607400000000 ] - [ 0.0004379100000000, -0.0000743500000000, 0.0008218500000000 ] - [ 0.0209927900000000, 0.0039824500000000, 0.0007281300000000 ] - [ -0.0091719400000000, 0.0035528600000000, -0.0007543000000000 ] - [ 0.0001617400000000, -0.0001762700000000, 0.0003942400000000 ] - [ -0.0001019300000000, -0.0001401300000000, 0.0004366800000000 ] - [ -0.0045118200000000, 0.0009282100000000, -0.0190730900000000 ] - [ 0.0003665000000000, -0.0003282500000000, -0.0002472800000000 ] - [ -0.0019456300000000, 0.0065573500000000, 0.0125089100000000 ] - [ 0.0002924600000000, 0.0003756300000000, 0.0002581100000000 ] - [ -0.0021025200000000, 0.0064871900000000, 0.0126083300000000 ] - [ 0.0001565100000000, 0.0003669000000000, 0.0002811400000000 ] - [ -0.0047136900000000, 0.0008743800000000, -0.0193104400000000 ] - [ 0.0002273800000000, -0.0003315300000000, -0.0002214600000000 ] - [ 0.0002979400000000, -0.0001667400000000, 0.0004196700000000 ] - [ 0.0000389400000000, -0.0001308600000000, 0.0004673800000000 ] - [ 0.0208781300000000, 0.0040423300000000, 0.0006999100000000 ] - [ -0.0089647000000000, 0.0035974200000000, -0.0007395500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012384300000000, 0.0014035700000000, -0.0126045500000000 ] - [ -0.0093361300000000, 0.0011256700000000, -0.0087944900000000 ] - [ -0.0022872400000000, 0.0034067700000000, 0.0173741600000000 ] - [ 0.0081586700000000, 0.0009802400000000, 0.0041560700000000 ] - [ -0.0069053200000000, 0.0047047800000000, 0.0123417600000000 ] - [ -0.0113786600000000, 0.0014317000000000, 0.0096619700000000 ] - [ 0.0032870000000000, 0.0011246500000000, -0.0129523600000000 ] - [ 0.0054113400000000, 0.0005277100000000, -0.0085056000000000 ] - [ 0.0016954600000000, 0.0003804500000000, -0.0037511300000000 ] - [ 0.0024133500000000, 0.0001305000000000, -0.0040176400000000 ] - [ -0.0024989200000000, -0.0010957900000000, 0.0033763900000000 ] - [ -0.0024340600000000, -0.0004196600000000, 0.0032861000000000 ] - [ 0.0001919900000000, -0.0017580400000000, 0.0061852500000000 ] - [ 0.0020818700000000, -0.0004347600000000, 0.0026378100000000 ] - [ -0.0010300200000000, 0.0002933000000000, -0.0039227100000000 ] - [ -0.0030920400000000, 0.0000789100000000, -0.0039546200000000 ] - [ -0.0005194400000000, 0.0039871800000000, 0.0195652700000000 ] - [ 0.0081700500000000, 0.0010135000000000, 0.0040962800000000 ] - [ -0.0012591700000000, 0.0014346500000000, -0.0127302700000000 ] - [ -0.0093208500000000, 0.0011484200000000, -0.0088725100000000 ] - [ 0.0032023000000000, 0.0011064900000000, -0.0130303900000000 ] - [ 0.0053650400000000, 0.0005001600000000, -0.0085411100000000 ] - [ -0.0059760300000000, 0.0044487900000000, 0.0118308800000000 ] - [ -0.0113832700000000, 0.0013907100000000, 0.0096207900000000 ] - [ -0.0025059900000000, -0.0011234800000000, 0.0034878600000000 ] - [ -0.0024026500000000, -0.0004529100000000, 0.0033485000000000 ] - [ 0.0017372300000000, 0.0003442800000000, -0.0037019200000000 ] - [ 0.0024377600000000, 0.0000937300000000, -0.0039630300000000 ] - [ -0.0010615800000000, 0.0003265100000000, -0.0038710700000000 ] - [ -0.0031470000000000, 0.0001138700000000, -0.0039207400000000 ] - [ 0.0001117200000000, -0.0017156600000000, 0.0061511400000000 ] - [ 0.0020333400000000, -0.0004023900000000, 0.0026734500000000 ] - [ 0.0008827900000000, 0.0030798600000000, 0.0161950200000000 ] - [ -0.0002289000000000, 0.0003438900000000, 0.0030786600000000 ] - [ 0.0001745700000000, -0.0001926500000000, -0.0064625100000000 ] - [ 0.0001032300000000, -0.0001786100000000, -0.0031638000000000 ] - [ 0.0029312200000000, -0.0052775200000000, -0.0047755200000000 ] - [ -0.0047644700000000, -0.0067603900000000, -0.0038145900000000 ] - [ -0.0049786700000000, 0.0093419300000000, 0.0009082100000000 ] - [ 0.0034645600000000, 0.0068136700000000, -0.0022911200000000 ] - [ -0.0049896600000000, 0.0093524300000000, 0.0008347400000000 ] - [ 0.0034418100000000, 0.0067957000000000, -0.0023528900000000 ] - [ 0.0029155000000000, -0.0052919400000000, -0.0048544500000000 ] - [ -0.0047557300000000, -0.0067678300000000, -0.0038810400000000 ] - [ 0.0001857700000000, -0.0002129400000000, -0.0065586800000000 ] - [ 0.0001155400000000, -0.0002140600000000, -0.0032385800000000 ] - [ 0.0009276900000000, 0.0028421300000000, 0.0162113900000000 ] - [ -0.0002180200000000, 0.0003331600000000, 0.0030066900000000 ] - [ 0.0035257200000000, -0.0044775100000000, -0.1536991500000000 ] - [ 0.0044166800000000, -0.0040090400000000, -0.0181614700000000 ] - [ -0.0029857400000000, 0.0020025400000000, 0.0235298900000000 ] - [ -0.0002907000000000, 0.0023724300000000, 0.0148626300000000 ] - [ -0.0233584200000000, -0.0068535500000000, 0.0272970900000000 ] - [ 0.0449991100000000, -0.0095591200000000, 0.0273807600000000 ] - [ 0.0447309500000000, -0.0095037300000000, 0.0272303600000000 ] - [ -0.0233030000000000, -0.0068502200000000, 0.0273157000000000 ] - [ -0.0023380400000000, 0.0004858300000000, 0.0015635900000000 ] - [ 0.0029144000000000, 0.0002165100000000, 0.0015644600000000 ] - [ 0.0029267800000000, 0.0002161600000000, 0.0015952000000000 ] - [ -0.0023377500000000, 0.0004808200000000, 0.0016006400000000 ] - [ 0.0037746100000000, -0.0259151100000000, -0.0231989500000000 ] - [ 0.0011068300000000, 0.0010355300000000, -0.0075364100000000 ] - [ -0.0010757400000000, 0.0015614400000000, 0.0101070300000000 ] - [ -0.0007308900000000, -0.0008264200000000, 0.0088548100000000 ] - [ -0.0004124000000000, 0.0014230400000000, -0.0149020800000000 ] - [ -0.0031391700000000, 0.0043873200000000, -0.0101705600000000 ] - [ -0.0000153000000000, -0.0003141300000000, 0.0051678800000000 ] - [ 0.0002751600000000, -0.0008506200000000, 0.0048443100000000 ] - [ -0.0005743600000000, -0.0139413800000000, 0.0137402300000000 ] - [ -0.0002539400000000, -0.0011444200000000, -0.0003438100000000 ] - [ -0.0046751300000000, 0.0197121000000000, 0.0151966300000000 ] - [ 0.0009568300000000, 0.0013228800000000, 0.0004014900000000 ] - [ -0.0049070600000000, 0.0199193600000000, 0.0153455500000000 ] - [ 0.0008248800000000, 0.0013255600000000, 0.0004258800000000 ] - [ -0.0006892900000000, -0.0138024000000000, 0.0137057100000000 ] - [ -0.0003964200000000, -0.0011411100000000, -0.0003130700000000 ] - [ 0.0001210700000000, -0.0003159700000000, 0.0051865200000000 ] - [ 0.0004222000000000, -0.0008565900000000, 0.0048766300000000 ] - [ -0.0002295000000000, 0.0014217400000000, -0.0148253100000000 ] - [ -0.0030099000000000, 0.0043773900000000, -0.0101432400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007434100000000, 0.0000133300000000, 0.0005327500000000 ] - [ 0.0005591200000000, 0.0001545200000000, -0.0010521000000000 ] - [ -0.0039502700000000, -0.0013982000000000, -0.0031763700000000 ] - [ 0.0016854600000000, 0.0016666700000000, 0.0030838200000000 ] - [ -0.0044830600000000, -0.0006773000000000, 0.0030734000000000 ] - [ 0.0129880600000000, -0.0105402700000000, 0.0050654800000000 ] - [ -0.0004684000000000, -0.0000554600000000, -0.0000669700000000 ] - [ 0.0004848900000000, 0.0003604200000000, -0.0001200900000000 ] - [ 0.0017997100000000, -0.0001715900000000, -0.0006601800000000 ] - [ -0.0010220000000000, 0.0000151500000000, 0.0003768600000000 ] - [ 0.0053990700000000, 0.0010480900000000, -0.0034783600000000 ] - [ -0.0042346500000000, -0.0007441500000000, 0.0025749100000000 ] - [ 0.0064886700000000, 0.0023315800000000, 0.0036141800000000 ] - [ -0.0038710300000000, -0.0005156400000000, -0.0024507100000000 ] - [ 0.0017793400000000, 0.0000431100000000, -0.0002862900000000 ] - [ -0.0012549700000000, -0.0002120200000000, -0.0001597800000000 ] - [ 0.0064886700000000, -0.0023315800000000, 0.0036141800000000 ] - [ -0.0038710300000000, 0.0005156400000000, -0.0024507100000000 ] - [ 0.0017793400000000, -0.0000431100000000, -0.0002862900000000 ] - [ -0.0012549700000000, 0.0002120200000000, -0.0001597800000000 ] - [ 0.0017997100000000, 0.0001715900000000, -0.0006601800000000 ] - [ -0.0010220000000000, -0.0000151500000000, 0.0003768600000000 ] - [ 0.0053990700000000, -0.0010480900000000, -0.0034783600000000 ] - [ -0.0042346500000000, 0.0007441500000000, 0.0025749100000000 ] - [ -0.0044830600000000, 0.0006773000000000, 0.0030734000000000 ] - [ 0.0129880600000000, 0.0105402700000000, 0.0050654800000000 ] - [ -0.0004684000000000, 0.0000554600000000, -0.0000669700000000 ] - [ 0.0004848900000000, -0.0003604200000000, -0.0001200900000000 ] - [ -0.0007434100000000, -0.0000133300000000, 0.0005327500000000 ] - [ 0.0005591200000000, -0.0001545200000000, -0.0010521000000000 ] - [ -0.0039502700000000, 0.0013982000000000, -0.0031763700000000 ] - [ 0.0016854600000000, -0.0016666700000000, 0.0030838200000000 ] - [ -0.0013980300000000, 0.0000000000000000, 0.0006611500000000 ] - [ -0.0013278700000000, 0.0000000000000000, -0.0000977400000000 ] - [ 0.0002019600000000, 0.0000000000000000, -0.0001327700000000 ] - [ -0.0002051000000000, 0.0000000000000000, 0.0001964300000000 ] - [ -0.0011536900000000, 0.0000000000000000, 0.0003970100000000 ] - [ 0.0030002200000000, 0.0000000000000000, -0.0014380400000000 ] - [ -0.0021785100000000, 0.0000000000000000, -0.0000851000000000 ] - [ 0.0032919700000000, 0.0000000000000000, -0.0015342500000000 ] - [ 0.0035338000000000, 0.0000000000000000, -0.0007714800000000 ] - [ -0.0014724600000000, 0.0000000000000000, 0.0002837600000000 ] - [ 0.0018744100000000, 0.0000000000000000, -0.0006843600000000 ] - [ -0.0011851100000000, 0.0000000000000000, -0.0000449600000000 ] - [ 0.0003345400000000, 0.0000000000000000, 0.0005246800000000 ] - [ -0.0002273000000000, 0.0000000000000000, -0.0003892400000000 ] - [ 0.0119478600000000, 0.0000000000000000, 0.0038509400000000 ] - [ -0.0054569200000000, 0.0000000000000000, 0.0007466900000000 ] - [ 0.0136384700000000, 0.0208115900000000, -0.0003243400000000 ] - [ 0.0135180900000000, -0.0091385200000000, -0.0030631100000000 ] - [ -0.0005801800000000, 0.0002283100000000, 0.0000544100000000 ] - [ 0.0008900300000000, -0.0000321300000000, 0.0003478500000000 ] - [ 0.0049471800000000, 0.0002220300000000, -0.0008832600000000 ] - [ -0.0160471500000000, -0.0020103800000000, 0.0047660600000000 ] - [ 0.0051119500000000, 0.0002929600000000, 0.0003189900000000 ] - [ -0.0091436700000000, -0.0045782300000000, 0.0006603600000000 ] - [ 0.0049471800000000, -0.0002220300000000, -0.0008832600000000 ] - [ -0.0160471500000000, 0.0020103800000000, 0.0047660600000000 ] - [ 0.0051119500000000, -0.0002929600000000, 0.0003189900000000 ] - [ -0.0091436700000000, 0.0045782300000000, 0.0006603600000000 ] - [ 0.0136384700000000, -0.0208115900000000, -0.0003243400000000 ] - [ 0.0135180900000000, 0.0091385200000000, -0.0030631100000000 ] - [ -0.0005801800000000, -0.0002283100000000, 0.0000544100000000 ] - [ 0.0008900300000000, 0.0000321300000000, 0.0003478500000000 ] - [ -0.0717946100000000, 0.0000000000000000, -0.0200840100000000 ] - [ 0.0046875400000000, 0.0000000000000000, 0.0002097700000000 ] - [ -0.0007431200000000, 0.0000000000000000, 0.0001378500000000 ] - [ 0.0004596900000000, 0.0000000000000000, -0.0000755800000000 ] - [ -0.0000088400000000, 0.0000000000000000, -0.0022312700000000 ] - [ 0.0010889200000000, 0.0000000000000000, 0.0015326700000000 ] - [ -0.0000066700000000, 0.0000000000000000, 0.0017995200000000 ] - [ 0.0010925300000000, 0.0000000000000000, -0.0011988000000000 ] - [ 0.0034710200000000, 0.0000000000000000, -0.0049483500000000 ] - [ 0.0034931400000000, 0.0000000000000000, 0.0050209200000000 ] - [ 0.0017561600000000, 0.0000000000000000, 0.0061847200000000 ] - [ 0.0017622400000000, 0.0000000000000000, -0.0041219400000000 ] - [ 0.0004692900000000, 0.0000000000000000, -0.0000329200000000 ] - [ -0.0004150100000000, 0.0000000000000000, 0.0003002300000000 ] - [ 0.0029406900000000, 0.0000000000000000, 0.0001817900000000 ] - [ -0.0048152800000000, 0.0000000000000000, -0.0016523000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007021800000000, -0.0000524700000000, -0.0004930400000000 ] - [ -0.0005895600000000, -0.0001953500000000, 0.0010995600000000 ] - [ 0.0039067500000000, 0.0013667100000000, 0.0032184200000000 ] - [ -0.0016981500000000, -0.0017055800000000, -0.0030249200000000 ] - [ 0.0045118600000000, 0.0007217400000000, -0.0030252400000000 ] - [ -0.0126437700000000, 0.0100019300000000, -0.0046519500000000 ] - [ 0.0004989600000000, 0.0000927500000000, 0.0001174900000000 ] - [ -0.0004441000000000, -0.0003262000000000, 0.0001576100000000 ] - [ -0.0018460600000000, 0.0002128600000000, 0.0006271200000000 ] - [ 0.0010002900000000, 0.0000248100000000, -0.0004338200000000 ] - [ -0.0054844200000000, -0.0009672700000000, 0.0034100100000000 ] - [ 0.0041963300000000, 0.0007766300000000, -0.0026144200000000 ] - [ -0.0065527100000000, -0.0022706800000000, -0.0035580900000000 ] - [ 0.0039080000000000, 0.0004661300000000, 0.0024020700000000 ] - [ -0.0017578400000000, -0.0000846700000000, 0.0002412400000000 ] - [ 0.0013014400000000, 0.0001708800000000, 0.0001326500000000 ] - [ -0.0065527100000000, 0.0022706800000000, -0.0035580900000000 ] - [ 0.0039080000000000, -0.0004661300000000, 0.0024020700000000 ] - [ -0.0017578400000000, 0.0000846700000000, 0.0002412400000000 ] - [ 0.0013014400000000, -0.0001708800000000, 0.0001326500000000 ] - [ -0.0018460600000000, -0.0002128600000000, 0.0006271200000000 ] - [ 0.0010002900000000, -0.0000248100000000, -0.0004338200000000 ] - [ -0.0054844200000000, 0.0009672700000000, 0.0034100100000000 ] - [ 0.0041963300000000, -0.0007766300000000, -0.0026144200000000 ] - [ 0.0045118600000000, -0.0007217400000000, -0.0030252400000000 ] - [ -0.0126437700000000, -0.0100019300000000, -0.0046519500000000 ] - [ 0.0004989600000000, -0.0000927500000000, 0.0001174900000000 ] - [ -0.0004441000000000, 0.0003262000000000, 0.0001576100000000 ] - [ 0.0007021800000000, 0.0000524700000000, -0.0004930400000000 ] - [ -0.0005895600000000, 0.0001953500000000, 0.0010995600000000 ] - [ 0.0039067500000000, -0.0013667100000000, 0.0032184200000000 ] - [ -0.0016981500000000, 0.0017055800000000, -0.0030249200000000 ] - [ 0.0013732500000000, 0.0000000000000000, -0.0005946000000000 ] - [ 0.0013221500000000, 0.0000000000000000, 0.0001629500000000 ] - [ -0.0002215300000000, 0.0000000000000000, 0.0002032300000000 ] - [ 0.0001970300000000, 0.0000000000000000, -0.0001209400000000 ] - [ 0.0011657300000000, 0.0000000000000000, -0.0003292100000000 ] - [ -0.0029812100000000, 0.0000000000000000, 0.0015059800000000 ] - [ 0.0021926400000000, 0.0000000000000000, 0.0001604000000000 ] - [ -0.0033305500000000, 0.0000000000000000, 0.0017025400000000 ] - [ -0.0035520200000000, 0.0000000000000000, 0.0006899500000000 ] - [ 0.0014604900000000, 0.0000000000000000, -0.0003581000000000 ] - [ -0.0018809300000000, 0.0000000000000000, 0.0006088900000000 ] - [ 0.0011743200000000, 0.0000000000000000, -0.0000178000000000 ] - [ -0.0003277700000000, 0.0000000000000000, -0.0005996800000000 ] - [ 0.0002458500000000, 0.0000000000000000, 0.0003122100000000 ] - [ -0.0132493100000000, 0.0000000000000000, -0.0042470900000000 ] - [ 0.0054556500000000, 0.0000000000000000, -0.0008212700000000 ] - [ -0.0137577700000000, -0.0210683000000000, 0.0003177200000000 ] - [ -0.0134865600000000, 0.0089960000000000, 0.0030833500000000 ] - [ 0.0005931300000000, -0.0002432200000000, -0.0000593600000000 ] - [ -0.0009132500000000, 0.0000343900000000, -0.0003528100000000 ] - [ -0.0049399300000000, -0.0002308900000000, 0.0008986900000000 ] - [ 0.0160469100000000, 0.0020379900000000, -0.0048178000000000 ] - [ -0.0051116400000000, -0.0003020600000000, -0.0003278900000000 ] - [ 0.0091235300000000, 0.0046505600000000, -0.0005981300000000 ] - [ -0.0049399300000000, 0.0002308900000000, 0.0008986900000000 ] - [ 0.0160469100000000, -0.0020379900000000, -0.0048178000000000 ] - [ -0.0051116400000000, 0.0003020600000000, -0.0003278900000000 ] - [ 0.0091235300000000, -0.0046505600000000, -0.0005981300000000 ] - [ -0.0137577700000000, 0.0210683000000000, 0.0003177200000000 ] - [ -0.0134865600000000, -0.0089960000000000, 0.0030833500000000 ] - [ 0.0005931300000000, 0.0002432200000000, -0.0000593600000000 ] - [ -0.0009132500000000, -0.0000343900000000, -0.0003528100000000 ] - [ 0.0729440600000000, 0.0000000000000000, 0.0193033400000000 ] - [ -0.0048156700000000, 0.0000000000000000, -0.0002315300000000 ] - [ 0.0006069500000000, 0.0000000000000000, -0.0001595200000000 ] - [ -0.0006010900000000, 0.0000000000000000, 0.0000497400000000 ] - [ 0.0001533000000000, 0.0000000000000000, 0.0022092300000000 ] - [ -0.0009576700000000, 0.0000000000000000, -0.0015560700000000 ] - [ 0.0001603800000000, 0.0000000000000000, -0.0018212700000000 ] - [ -0.0009564800000000, 0.0000000000000000, 0.0011656300000000 ] - [ -0.0036362500000000, 0.0000000000000000, 0.0050279300000000 ] - [ -0.0036111000000000, 0.0000000000000000, -0.0049431900000000 ] - [ -0.0019115300000000, 0.0000000000000000, -0.0062115200000000 ] - [ -0.0019092800000000, 0.0000000000000000, 0.0041046700000000 ] - [ -0.0003305300000000, 0.0000000000000000, 0.0000567200000000 ] - [ 0.0005541200000000, 0.0000000000000000, -0.0002716700000000 ] - [ -0.0028029800000000, 0.0000000000000000, -0.0001533400000000 ] - [ 0.0049427400000000, 0.0000000000000000, 0.0016765500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003401200000000, -0.0002148200000000, 0.0004732200000000 ] - [ 0.0018704000000000, -0.0009017600000000, 0.0028809600000000 ] - [ -0.0019946000000000, -0.0000186300000000, -0.0012815400000000 ] - [ 0.0018737100000000, -0.0015569300000000, -0.0023393200000000 ] - [ -0.0019533100000000, 0.0002996100000000, 0.0006723400000000 ] - [ -0.0091728000000000, 0.0132819000000000, -0.0071768400000000 ] - [ -0.0001729500000000, 0.0002031400000000, -0.0000558300000000 ] - [ 0.0006719900000000, 0.0005604100000000, -0.0009092200000000 ] - [ 0.0010626100000000, -0.0007764000000000, -0.0026692800000000 ] - [ -0.0001792200000000, -0.0001559500000000, -0.0002597900000000 ] - [ 0.0018146900000000, -0.0008820900000000, 0.0032931800000000 ] - [ -0.0017725000000000, -0.0003794700000000, 0.0009729600000000 ] - [ 0.0009068600000000, 0.0014986800000000, -0.0002122600000000 ] - [ -0.0023783000000000, 0.0001343000000000, -0.0011860200000000 ] - [ 0.0007909600000000, 0.0006548800000000, 0.0012266200000000 ] - [ -0.0000937600000000, 0.0001850600000000, 0.0001286900000000 ] - [ -0.0010027500000000, 0.0013869000000000, 0.0002901000000000 ] - [ 0.0024157500000000, 0.0001713900000000, 0.0011425500000000 ] - [ -0.0007614400000000, 0.0006782800000000, -0.0012714200000000 ] - [ 0.0001274700000000, 0.0002172500000000, -0.0001771700000000 ] - [ -0.0011059800000000, -0.0008142800000000, 0.0026293200000000 ] - [ 0.0001406700000000, -0.0001912100000000, 0.0002140100000000 ] - [ -0.0019091100000000, -0.0011330800000000, -0.0034086800000000 ] - [ 0.0017327800000000, -0.0004210300000000, -0.0010193500000000 ] - [ 0.0019974600000000, 0.0002685700000000, -0.0006245800000000 ] - [ 0.0099320000000000, 0.0138842400000000, 0.0077740100000000 ] - [ 0.0002187900000000, 0.0001708000000000, 0.0000953400000000 ] - [ -0.0006334200000000, 0.0005360300000000, 0.0009563300000000 ] - [ 0.0003061500000000, -0.0001805500000000, -0.0004206900000000 ] - [ -0.0019085700000000, -0.0008675700000000, -0.0028258400000000 ] - [ 0.0019666300000000, 0.0000247700000000, 0.0013302800000000 ] - [ -0.0019305400000000, -0.0015042900000000, 0.0023967700000000 ] - [ -0.0000036700000000, -0.0049575200000000, 0.0000333600000000 ] - [ -0.0000083200000000, -0.0052989400000000, 0.0000314800000000 ] - [ -0.0000089800000000, -0.0010376500000000, 0.0000371700000000 ] - [ -0.0000063800000000, -0.0012233000000000, 0.0000387000000000 ] - [ 0.0000070100000000, 0.0011101300000000, 0.0000371000000000 ] - [ 0.0000092400000000, 0.0058544000000000, 0.0000345300000000 ] - [ 0.0000056900000000, 0.0011487400000000, 0.0000351900000000 ] - [ -0.0000167100000000, 0.0039530100000000, 0.0000895700000000 ] - [ -0.0000088400000000, -0.0061924500000000, -0.0000490900000000 ] - [ -0.0000053400000000, -0.0012987800000000, -0.0000365800000000 ] - [ -0.0000101000000000, -0.0041146200000000, -0.0000345600000000 ] - [ -0.0000067000000000, -0.0009315300000000, -0.0000383400000000 ] - [ 0.0000060700000000, 0.0012482800000000, -0.0000366400000000 ] - [ 0.0000071000000000, 0.0010394000000000, -0.0000363000000000 ] - [ 0.0000252600000000, 0.0057824100000000, -0.0000289000000000 ] - [ 0.0000150600000000, 0.0047151900000000, -0.0000342300000000 ] - [ 0.0184210800000000, 0.0040351400000000, 0.0014321200000000 ] - [ -0.0142150200000000, 0.0035881000000000, 0.0043946800000000 ] - [ 0.0012708300000000, -0.0001746500000000, -0.0003138900000000 ] - [ -0.0011787600000000, -0.0001338100000000, -0.0008542800000000 ] - [ -0.0002188500000000, 0.0003684600000000, -0.0013241000000000 ] - [ -0.0000792100000000, 0.0065240700000000, -0.0197748500000000 ] - [ 0.0003113500000000, -0.0003284300000000, 0.0011426900000000 ] - [ -0.0034695900000000, 0.0009474300000000, 0.0138221600000000 ] - [ 0.0002138100000000, 0.0003720300000000, 0.0013243200000000 ] - [ 0.0001157200000000, 0.0065156800000000, 0.0198608500000000 ] - [ -0.0003164000000000, -0.0003276600000000, -0.0011415700000000 ] - [ 0.0035142900000000, 0.0008528900000000, -0.0139236700000000 ] - [ -0.0186063800000000, 0.0039889300000000, -0.0014106100000000 ] - [ 0.0142428100000000, 0.0035631200000000, -0.0043682300000000 ] - [ -0.0012772900000000, -0.0001663900000000, 0.0003146600000000 ] - [ 0.0011799800000000, -0.0001347900000000, 0.0008516500000000 ] - [ -0.0005086900000000, -0.0657777100000000, -0.0007286200000000 ] - [ -0.0000719000000000, -0.0013169500000000, -0.0000135600000000 ] - [ -0.0000712600000000, -0.0011705700000000, -0.0000100300000000 ] - [ -0.0000687400000000, -0.0005380400000000, -0.0000128000000000 ] - [ 0.0000693200000000, 0.0029660600000000, -0.0000104400000000 ] - [ 0.0000684400000000, 0.0019599100000000, -0.0000162300000000 ] - [ 0.0000647600000000, 0.0029663700000000, -0.0000208300000000 ] - [ 0.0000733000000000, 0.0019624800000000, -0.0000155200000000 ] - [ -0.0000680000000000, -0.0038649300000000, 0.0000111300000000 ] - [ -0.0000708400000000, -0.0038646100000000, 0.0000078800000000 ] - [ -0.0000646800000000, -0.0016260900000000, 0.0000195100000000 ] - [ -0.0000785800000000, -0.0016272200000000, 0.0000199100000000 ] - [ 0.0000688900000000, 0.0005802600000000, 0.0000121700000000 ] - [ 0.0000691100000000, 0.0014771700000000, 0.0000137000000000 ] - [ 0.0000664600000000, 0.0013144600000000, 0.0000126700000000 ] - [ 0.0000940500000000, 0.0131143600000000, 0.0000178600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001832700000000, -0.0001078900000000, -0.0010681200000000 ] - [ -0.0029196200000000, 0.0006530800000000, -0.0036179300000000 ] - [ -0.0005895300000000, 0.0001491600000000, 0.0010553800000000 ] - [ 0.0044994000000000, -0.0019704100000000, 0.0040081700000000 ] - [ -0.0001753500000000, 0.0000411500000000, 0.0014808700000000 ] - [ 0.0066144900000000, -0.0097845200000000, 0.0097921100000000 ] - [ 0.0000192800000000, -0.0001604900000000, -0.0005906000000000 ] - [ 0.0030513200000000, -0.0012607400000000, -0.0054816900000000 ] - [ 0.0022158400000000, -0.0005914900000000, -0.0041580200000000 ] - [ 0.0003501400000000, 0.0001089600000000, -0.0008965700000000 ] - [ -0.0033995300000000, 0.0014088500000000, 0.0043388900000000 ] - [ -0.0008766000000000, -0.0002274900000000, 0.0013915200000000 ] - [ 0.0027465000000000, -0.0024523300000000, 0.0045779100000000 ] - [ -0.0010816700000000, -0.0002137900000000, 0.0004270600000000 ] - [ -0.0034980000000000, 0.0008783100000000, -0.0041066300000000 ] - [ 0.0004595900000000, 0.0001934300000000, -0.0005779700000000 ] - [ 0.0027465000000000, 0.0024523300000000, 0.0045779100000000 ] - [ -0.0010816700000000, 0.0002137900000000, 0.0004270600000000 ] - [ -0.0034980000000000, -0.0008783100000000, -0.0041066300000000 ] - [ 0.0004595900000000, -0.0001934300000000, -0.0005779700000000 ] - [ 0.0022158400000000, 0.0005914900000000, -0.0041580200000000 ] - [ 0.0003501400000000, -0.0001089600000000, -0.0008965700000000 ] - [ -0.0033995300000000, -0.0014088500000000, 0.0043388900000000 ] - [ -0.0008766000000000, 0.0002274900000000, 0.0013915200000000 ] - [ -0.0001753500000000, -0.0000411500000000, 0.0014808700000000 ] - [ 0.0066144900000000, 0.0097845200000000, 0.0097921100000000 ] - [ 0.0000192800000000, 0.0001604900000000, -0.0005906000000000 ] - [ 0.0030513200000000, 0.0012607400000000, -0.0054816900000000 ] - [ 0.0001832700000000, 0.0001078900000000, -0.0010681200000000 ] - [ -0.0029196200000000, -0.0006530800000000, -0.0036179300000000 ] - [ -0.0005895300000000, -0.0001491600000000, 0.0010553800000000 ] - [ 0.0044994000000000, 0.0019704100000000, 0.0040081700000000 ] - [ -0.0000645600000000, 0.0000000000000000, 0.0030673600000000 ] - [ -0.0010415400000000, 0.0000000000000000, 0.0018960800000000 ] - [ -0.0002422700000000, 0.0000000000000000, -0.0012609300000000 ] - [ 0.0005894400000000, 0.0000000000000000, -0.0012551800000000 ] - [ 0.0001145800000000, 0.0000000000000000, -0.0000592700000000 ] - [ -0.0005275100000000, 0.0000000000000000, -0.0044926900000000 ] - [ -0.0001872900000000, 0.0000000000000000, 0.0000735100000000 ] - [ -0.0051938900000000, 0.0000000000000000, 0.0314003400000000 ] - [ 0.0001013700000000, 0.0000000000000000, 0.0000073300000000 ] - [ -0.0000991600000000, 0.0000000000000000, -0.0000455200000000 ] - [ -0.0002145300000000, 0.0000000000000000, -0.0025294000000000 ] - [ -0.0000098800000000, 0.0000000000000000, 0.0000180500000000 ] - [ 0.0003521200000000, 0.0000000000000000, -0.0018828000000000 ] - [ -0.0000145400000000, 0.0000000000000000, -0.0015516200000000 ] - [ 0.0020765300000000, 0.0000000000000000, 0.0052331300000000 ] - [ 0.0005873500000000, 0.0000000000000000, 0.0033297300000000 ] - [ 0.0013805100000000, 0.0007438300000000, -0.0148861000000000 ] - [ 0.0041398000000000, -0.0007307900000000, -0.0101439800000000 ] - [ -0.0000622100000000, 0.0003959400000000, 0.0051768900000000 ] - [ -0.0013568500000000, 0.0004526900000000, 0.0048585000000000 ] - [ 0.0001980900000000, -0.0002780900000000, 0.0004082500000000 ] - [ 0.0024945600000000, -0.0126543500000000, 0.0152876900000000 ] - [ 0.0002490700000000, 0.0002292600000000, -0.0003142000000000 ] - [ -0.0012214800000000, 0.0191212300000000, 0.0136827000000000 ] - [ 0.0001980900000000, 0.0002780900000000, 0.0004082500000000 ] - [ 0.0024945600000000, 0.0126543500000000, 0.0152876900000000 ] - [ 0.0002490700000000, -0.0002292600000000, -0.0003142000000000 ] - [ -0.0012214800000000, -0.0191212300000000, 0.0136827000000000 ] - [ 0.0013805100000000, -0.0007438300000000, -0.0148861000000000 ] - [ 0.0041398000000000, 0.0007307900000000, -0.0101439800000000 ] - [ -0.0000622100000000, -0.0003959400000000, 0.0051768900000000 ] - [ -0.0013568500000000, -0.0004526900000000, 0.0048585000000000 ] - [ -0.0201689400000000, 0.0000000000000000, -0.0883752300000000 ] - [ 0.0001517400000000, 0.0000000000000000, -0.0005459600000000 ] - [ 0.0000744900000000, 0.0000000000000000, 0.0052257100000000 ] - [ -0.0001301500000000, 0.0000000000000000, 0.0004248900000000 ] - [ -0.0017421600000000, 0.0000000000000000, 0.0008624100000000 ] - [ 0.0012519200000000, 0.0000000000000000, 0.0003593100000000 ] - [ 0.0022915900000000, 0.0000000000000000, 0.0008679000000000 ] - [ -0.0014692600000000, 0.0000000000000000, 0.0003672200000000 ] - [ -0.0050755400000000, 0.0000000000000000, 0.0028917400000000 ] - [ 0.0049416500000000, 0.0000000000000000, 0.0028788000000000 ] - [ 0.0040227700000000, 0.0000000000000000, 0.0020226500000000 ] - [ -0.0062394200000000, 0.0000000000000000, 0.0020143000000000 ] - [ 0.0000232900000000, 0.0000000000000000, 0.0003870800000000 ] - [ 0.0003560300000000, 0.0000000000000000, 0.0030143800000000 ] - [ 0.0002355400000000, 0.0000000000000000, -0.0003191500000000 ] - [ -0.0015917900000000, 0.0000000000000000, -0.0053123500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002132300000000, 0.0000741400000000, 0.0011221600000000 ] - [ 0.0028670200000000, -0.0006817900000000, 0.0036703300000000 ] - [ 0.0005422400000000, -0.0001869100000000, -0.0010192100000000 ] - [ -0.0045594000000000, 0.0019504600000000, -0.0039895900000000 ] - [ 0.0002037800000000, -0.0000086700000000, -0.0014140900000000 ] - [ -0.0063058900000000, 0.0094679500000000, -0.0096529300000000 ] - [ 0.0000325200000000, 0.0001964000000000, 0.0006267600000000 ] - [ -0.0030108000000000, 0.0012960100000000, 0.0055219600000000 ] - [ -0.0022506500000000, 0.0006184100000000, 0.0041155200000000 ] - [ -0.0003896700000000, -0.0000737900000000, 0.0008500400000000 ] - [ 0.0033302100000000, -0.0013039700000000, -0.0044362600000000 ] - [ 0.0008446800000000, 0.0002668800000000, -0.0014460900000000 ] - [ -0.0027903500000000, 0.0025125000000000, -0.0045065700000000 ] - [ 0.0011319000000000, 0.0001767500000000, -0.0004611700000000 ] - [ 0.0035436400000000, -0.0009226900000000, 0.0040695000000000 ] - [ -0.0004294200000000, -0.0002271400000000, 0.0005252900000000 ] - [ -0.0027903500000000, -0.0025125000000000, -0.0045065700000000 ] - [ 0.0011319000000000, -0.0001767500000000, -0.0004611700000000 ] - [ 0.0035436400000000, 0.0009226900000000, 0.0040695000000000 ] - [ -0.0004294200000000, 0.0002271400000000, 0.0005252900000000 ] - [ -0.0022506500000000, -0.0006184100000000, 0.0041155200000000 ] - [ -0.0003896700000000, 0.0000737900000000, 0.0008500400000000 ] - [ 0.0033302100000000, 0.0013039700000000, -0.0044362600000000 ] - [ 0.0008446800000000, -0.0002668800000000, -0.0014460900000000 ] - [ 0.0002037800000000, 0.0000086700000000, -0.0014140900000000 ] - [ -0.0063058900000000, -0.0094679500000000, -0.0096529300000000 ] - [ 0.0000325200000000, -0.0001964000000000, 0.0006267600000000 ] - [ -0.0030108000000000, -0.0012960100000000, 0.0055219600000000 ] - [ -0.0002132300000000, -0.0000741400000000, 0.0011221600000000 ] - [ 0.0028670200000000, 0.0006817900000000, 0.0036703300000000 ] - [ 0.0005422400000000, 0.0001869100000000, -0.0010192100000000 ] - [ -0.0045594000000000, -0.0019504600000000, -0.0039895900000000 ] - [ 0.0000554100000000, 0.0000000000000000, -0.0029877500000000 ] - [ 0.0010323400000000, 0.0000000000000000, -0.0018348200000000 ] - [ 0.0002335300000000, 0.0000000000000000, 0.0013296500000000 ] - [ -0.0006026300000000, 0.0000000000000000, 0.0013221300000000 ] - [ -0.0001028900000000, 0.0000000000000000, 0.0001300600000000 ] - [ 0.0005348000000000, 0.0000000000000000, 0.0045694000000000 ] - [ 0.0001973400000000, 0.0000000000000000, -0.0000159000000000 ] - [ 0.0057049000000000, 0.0000000000000000, -0.0339111100000000 ] - [ -0.0001217000000000, 0.0000000000000000, -0.0000608800000000 ] - [ 0.0000884000000000, 0.0000000000000000, -0.0000169000000000 ] - [ 0.0002125300000000, 0.0000000000000000, 0.0024475500000000 ] - [ -0.0000012600000000, 0.0000000000000000, -0.0000914700000000 ] - [ -0.0003340000000000, 0.0000000000000000, 0.0018143500000000 ] - [ 0.0000210200000000, 0.0000000000000000, 0.0014794100000000 ] - [ -0.0021318200000000, 0.0000000000000000, -0.0052679900000000 ] - [ -0.0005600000000000, 0.0000000000000000, -0.0034158900000000 ] - [ -0.0013455800000000, -0.0006799900000000, 0.0148482200000000 ] - [ -0.0042010900000000, 0.0007671600000000, 0.0101728800000000 ] - [ 0.0000368400000000, -0.0004177100000000, -0.0051750100000000 ] - [ 0.0013676000000000, -0.0004518700000000, -0.0048545800000000 ] - [ -0.0001996200000000, 0.0002714100000000, -0.0004230600000000 ] - [ -0.0024318000000000, 0.0124637600000000, -0.0152485000000000 ] - [ -0.0002447200000000, -0.0002392900000000, 0.0003376800000000 ] - [ 0.0012359900000000, -0.0192671700000000, -0.0137680600000000 ] - [ -0.0001996200000000, -0.0002714100000000, -0.0004230600000000 ] - [ -0.0024318000000000, -0.0124637600000000, -0.0152485000000000 ] - [ -0.0002447200000000, 0.0002392900000000, 0.0003376800000000 ] - [ 0.0012359900000000, 0.0192671700000000, -0.0137680600000000 ] - [ -0.0013455800000000, 0.0006799900000000, 0.0148482200000000 ] - [ -0.0042010900000000, -0.0007671600000000, 0.0101728800000000 ] - [ 0.0000368400000000, 0.0004177100000000, -0.0051750100000000 ] - [ 0.0013676000000000, 0.0004518700000000, -0.0048545800000000 ] - [ 0.0191982100000000, 0.0000000000000000, 0.0906643900000000 ] - [ -0.0002901200000000, 0.0000000000000000, 0.0005168300000000 ] - [ -0.0002167000000000, 0.0000000000000000, -0.0052311300000000 ] - [ -0.0000111500000000, 0.0000000000000000, -0.0004510300000000 ] - [ 0.0018759000000000, 0.0000000000000000, -0.0008924000000000 ] - [ -0.0011117600000000, 0.0000000000000000, -0.0003977700000000 ] - [ -0.0021520400000000, 0.0000000000000000, -0.0008812400000000 ] - [ 0.0016172100000000, 0.0000000000000000, -0.0003935200000000 ] - [ 0.0048825400000000, 0.0000000000000000, -0.0028478300000000 ] - [ -0.0050325100000000, 0.0000000000000000, -0.0028475200000000 ] - [ -0.0042051000000000, 0.0000000000000000, -0.0019940600000000 ] - [ 0.0061521000000000, 0.0000000000000000, -0.0020074000000000 ] - [ 0.0001148000000000, 0.0000000000000000, -0.0003593700000000 ] - [ -0.0002137900000000, 0.0000000000000000, -0.0029831300000000 ] - [ -0.0000965500000000, 0.0000000000000000, 0.0003437200000000 ] - [ 0.0017346000000000, 0.0000000000000000, 0.0053411700000000 ]