# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19993bb6-0e9f-4050-85ae-f92d339ec142/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 LaBO3 / Pnma (62) / materials id 8216](https://mdr.nims.go.jp/datasets/46fa49f3-9855-4473-9c01-c59ced00e250) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.788167100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.088082610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.219178749999999 ] # c points: - symbol: B # 1 coordinates: [ 0.916675670000000, 0.250000000000000, 0.739681320000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.083324330000000, 0.750000000000000, 0.260318680000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.416675670000000, 0.250000000000000, 0.760318680000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.583324330000000, 0.750000000000000, 0.239681320000000 ] mass: 10.811000 - symbol: O # 5 coordinates: [ 0.597030170000000, 0.750000000000000, 0.072675270000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.402969830000000, 0.250000000000000, 0.927324730000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.097030170000000, 0.750000000000000, 0.427324730000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.902969830000000, 0.250000000000000, 0.572675270000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.588051300000000, 0.516034660000000, 0.324618950000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.411948700000000, 0.016034660000000, 0.675381050000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.088051300000000, 0.983965340000000, 0.175381050000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.911948700000000, 0.483965340000000, 0.824618950000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.411948700000000, 0.483965340000000, 0.675381050000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.588051300000000, 0.983965340000000, 0.324618950000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.911948700000000, 0.016034660000000, 0.824618950000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.088051300000000, 0.516034660000000, 0.175381050000000 ] mass: 15.999400 - symbol: La # 17 coordinates: [ 0.756439260000000, 0.250000000000000, 0.084541460000000 ] mass: 138.905470 - symbol: La # 18 coordinates: [ 0.243560740000000, 0.750000000000000, 0.915458540000000 ] mass: 138.905470 - symbol: La # 19 coordinates: [ 0.256439260000000, 0.250000000000000, 0.415458540000000 ] mass: 138.905470 - symbol: La # 20 coordinates: [ 0.743560740000000, 0.750000000000000, 0.584541460000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.172766263088707, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.196537689469629, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.121666656781251 ] # c*unit_cell: lattice: - [ 5.788167100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.088082610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.219178749999999 ] # c points: - symbol: B # 1 coordinates: [ 0.916675670000000, 0.250000000000000, 0.739681320000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.083324330000000, 0.750000000000000, 0.260318680000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.416675670000000, 0.250000000000000, 0.760318680000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.583324330000000, 0.750000000000000, 0.239681320000000 ] mass: 10.811000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.597030170000000, 0.750000000000000, 0.072675270000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.402969830000000, 0.250000000000000, 0.927324730000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.097030170000000, 0.750000000000000, 0.427324730000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.902969830000000, 0.250000000000000, 0.572675270000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.588051300000000, 0.516034660000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.411948700000000, 0.016034660000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.088051300000000, 0.983965340000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.911948700000000, 0.483965340000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.411948700000000, 0.483965340000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.588051300000000, 0.983965340000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.911948700000000, 0.016034660000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.088051300000000, 0.516034660000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 16 - symbol: La # 17 coordinates: [ 0.756439260000000, 0.250000000000000, 0.084541460000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.243560740000000, 0.750000000000000, 0.915458540000000 ] mass: 138.905470 reduced_to: 18 - symbol: La # 19 coordinates: [ 0.256439260000000, 0.250000000000000, 0.415458540000000 ] mass: 138.905470 reduced_to: 19 - symbol: La # 20 coordinates: [ 0.743560740000000, 0.750000000000000, 0.584541460000000 ] mass: 138.905470 reduced_to: 20supercell: lattice: - [ 11.576334200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.176165220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.219178749999999 ] # c points: - symbol: B # 1 coordinates: [ 0.458337835000000, 0.125000000000000, 0.739681320000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.958337835000000, 0.125000000000000, 0.739681320000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.458337835000000, 0.625000000000000, 0.739681320000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.958337835000000, 0.625000000000000, 0.739681320000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.041662165000000, 0.375000000000000, 0.260318680000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.541662165000000, 0.375000000000000, 0.260318680000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.041662165000000, 0.875000000000000, 0.260318680000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.541662165000000, 0.875000000000000, 0.260318680000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 9 coordinates: [ 0.208337835000000, 0.125000000000000, 0.760318680000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.708337835000000, 0.125000000000000, 0.760318680000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.208337835000000, 0.625000000000000, 0.760318680000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 12 coordinates: [ 0.708337835000000, 0.625000000000000, 0.760318680000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 13 coordinates: [ 0.291662165000000, 0.375000000000000, 0.239681320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.791662165000000, 0.375000000000000, 0.239681320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.291662165000000, 0.875000000000000, 0.239681320000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 16 coordinates: [ 0.791662165000000, 0.875000000000000, 0.239681320000000 ] mass: 10.811000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.298515085000000, 0.375000000000000, 0.072675270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.798515085000000, 0.375000000000000, 0.072675270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.298515085000000, 0.875000000000000, 0.072675270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.798515085000000, 0.875000000000000, 0.072675270000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.201484915000000, 0.125000000000000, 0.927324730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.701484915000000, 0.125000000000000, 0.927324730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.201484915000000, 0.625000000000000, 0.927324730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.701484915000000, 0.625000000000000, 0.927324730000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.048515085000000, 0.375000000000000, 0.427324730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.548515085000000, 0.375000000000000, 0.427324730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.048515085000000, 0.875000000000000, 0.427324730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.548515085000000, 0.875000000000000, 0.427324730000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.451484915000000, 0.125000000000000, 0.572675270000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.951484915000000, 0.125000000000000, 0.572675270000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.451484915000000, 0.625000000000000, 0.572675270000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.951484915000000, 0.625000000000000, 0.572675270000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.294025650000000, 0.258017330000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.794025650000000, 0.258017330000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.294025650000000, 0.758017330000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.794025650000000, 0.758017330000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.205974350000000, 0.008017330000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.705974350000000, 0.008017330000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.205974350000000, 0.508017330000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.705974350000000, 0.508017330000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.044025650000000, 0.491982670000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.544025650000000, 0.491982670000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.044025650000000, 0.991982670000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.544025650000000, 0.991982670000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.455974350000000, 0.241982670000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.955974350000000, 0.241982670000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.455974350000000, 0.741982670000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.955974350000000, 0.741982670000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.205974350000000, 0.241982670000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.705974350000000, 0.241982670000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.205974350000000, 0.741982670000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.705974350000000, 0.741982670000000, 0.675381050000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.294025650000000, 0.491982670000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.794025650000000, 0.491982670000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.294025650000000, 0.991982670000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.794025650000000, 0.991982670000000, 0.324618950000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.455974350000000, 0.008017330000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.955974350000000, 0.008017330000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.455974350000000, 0.508017330000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.955974350000000, 0.508017330000000, 0.824618950000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.044025650000000, 0.258017330000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.544025650000000, 0.258017330000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.044025650000000, 0.758017330000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.544025650000000, 0.758017330000000, 0.175381050000000 ] mass: 15.999400 reduced_to: 61 - symbol: La # 65 coordinates: [ 0.378219630000000, 0.125000000000000, 0.084541460000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 66 coordinates: [ 0.878219630000000, 0.125000000000000, 0.084541460000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 67 coordinates: [ 0.378219630000000, 0.625000000000000, 0.084541460000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 68 coordinates: [ 0.878219630000000, 0.625000000000000, 0.084541460000000 ] mass: 138.905470 reduced_to: 65 - symbol: La # 69 coordinates: [ 0.121780370000000, 0.375000000000000, 0.915458540000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 70 coordinates: [ 0.621780370000000, 0.375000000000000, 0.915458540000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 71 coordinates: [ 0.121780370000000, 0.875000000000000, 0.915458540000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 72 coordinates: [ 0.621780370000000, 0.875000000000000, 0.915458540000000 ] mass: 138.905470 reduced_to: 69 - symbol: La # 73 coordinates: [ 0.128219630000000, 0.125000000000000, 0.415458540000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 74 coordinates: [ 0.628219630000000, 0.125000000000000, 0.415458540000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 75 coordinates: [ 0.128219630000000, 0.625000000000000, 0.415458540000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 76 coordinates: [ 0.628219630000000, 0.625000000000000, 0.415458540000000 ] mass: 138.905470 reduced_to: 73 - symbol: La # 77 coordinates: [ 0.371780370000000, 0.375000000000000, 0.584541460000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 78 coordinates: [ 0.871780370000000, 0.375000000000000, 0.584541460000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 79 coordinates: [ 0.371780370000000, 0.875000000000000, 0.584541460000000 ] mass: 138.905470 reduced_to: 77 - symbol: La # 80 coordinates: [ 0.871780370000000, 0.875000000000000, 0.584541460000000 ] mass: 138.905470 reduced_to: 77born_effective_charge:- # 1 (B) - [ 0.680133410000000, 0.000000000000000, -0.047929850000000 ] - [ 0.000000000000000, 2.624330170000000, 0.000000000000000 ] - [ 0.020576610000000, 0.000000000000000, 2.642788510000000 ]- # 2 (B) - [ 0.680133410000000, 0.000000000000000, -0.047929850000000 ] - [ 0.000000000000000, 2.624330170000000, 0.000000000000000 ] - [ 0.020576610000000, 0.000000000000000, 2.642788510000000 ]- # 3 (B) - [ 0.680133410000000, 0.000000000000000, 0.047929850000000 ] - [ 0.000000000000000, 2.624330170000000, 0.000000000000000 ] - [ -0.020576610000000, 0.000000000000000, 2.642788510000000 ]- # 4 (B) - [ 0.680133410000000, 0.000000000000000, 0.047929850000000 ] - [ 0.000000000000000, 2.624330170000000, 0.000000000000000 ] - [ -0.020576610000000, 0.000000000000000, 2.642788510000000 ]- # 5 (O) - [ -1.656793500000000, 0.000000000000000, -0.356059540000000 ] - [ 0.000000000000000, -1.945458470000000, 0.000000000000000 ] - [ -0.470990270000000, 0.000000000000000, -2.466804500000000 ]- # 6 (O) - [ -1.656793500000000, 0.000000000000000, -0.356059540000000 ] - [ 0.000000000000000, -1.945458470000000, 0.000000000000000 ] - [ -0.470990270000000, 0.000000000000000, -2.466804500000000 ]- # 7 (O) - [ -1.656793500000000, 0.000000000000000, 0.356059540000000 ] - [ 0.000000000000000, -1.945458470000000, 0.000000000000000 ] - [ 0.470990270000000, 0.000000000000000, -2.466804500000000 ]- # 8 (O) - [ -1.656793500000000, 0.000000000000000, 0.356059540000000 ] - [ 0.000000000000000, -1.945458470000000, 0.000000000000000 ] - [ 0.470990270000000, 0.000000000000000, -2.466804500000000 ]- # 9 (O) - [ -1.591929860000000, -0.237179190000000, 0.128931130000000 ] - [ -0.370508380000000, -2.447868220000000, 0.119795070000000 ] - [ 0.230395400000000, 0.163984970000000, -2.191949510000000 ]- # 10 (O) - [ -1.591929860000000, 0.237179190000000, 0.128931130000000 ] - [ 0.370508380000000, -2.447868220000000, -0.119795070000000 ] - [ 0.230395400000000, -0.163984970000000, -2.191949510000000 ]- # 11 (O) - [ -1.591929860000000, 0.237179190000000, -0.128931130000000 ] - [ 0.370508380000000, -2.447868220000000, 0.119795070000000 ] - [ -0.230395400000000, 0.163984970000000, -2.191949510000000 ]- # 12 (O) - [ -1.591929860000000, -0.237179190000000, -0.128931130000000 ] - [ -0.370508380000000, -2.447868220000000, -0.119795070000000 ] - [ -0.230395400000000, -0.163984970000000, -2.191949510000000 ]- # 13 (O) - [ -1.591929860000000, -0.237179190000000, 0.128931130000000 ] - [ -0.370508380000000, -2.447868220000000, 0.119795070000000 ] - [ 0.230395400000000, 0.163984970000000, -2.191949510000000 ]- # 14 (O) - [ -1.591929860000000, 0.237179190000000, 0.128931130000000 ] - [ 0.370508380000000, -2.447868220000000, -0.119795070000000 ] - [ 0.230395400000000, -0.163984970000000, -2.191949510000000 ]- # 15 (O) - [ -1.591929860000000, 0.237179190000000, -0.128931130000000 ] - [ 0.370508380000000, -2.447868220000000, 0.119795070000000 ] - [ -0.230395400000000, 0.163984970000000, -2.191949510000000 ]- # 16 (O) - [ -1.591929860000000, -0.237179190000000, -0.128931130000000 ] - [ -0.370508380000000, -2.447868220000000, -0.119795070000000 ] - [ -0.230395400000000, -0.163984970000000, -2.191949510000000 ]- # 17 (La) - [ 4.160519810000000, 0.000000000000000, -0.141413950000000 ] - [ 0.000000000000000, 4.216864750000000, 0.000000000000000 ] - [ 0.210596590000000, 0.000000000000000, 4.207915000000000 ]- # 18 (La) - [ 4.160519810000000, 0.000000000000000, -0.141413950000000 ] - [ 0.000000000000000, 4.216864750000000, 0.000000000000000 ] - [ 0.210596590000000, 0.000000000000000, 4.207915000000000 ]- # 19 (La) - [ 4.160519810000000, 0.000000000000000, 0.141413950000000 ] - [ 0.000000000000000, 4.216864750000000, 0.000000000000000 ] - [ -0.210596590000000, 0.000000000000000, 4.207915000000000 ]- # 20 (La) - [ 4.160519810000000, 0.000000000000000, 0.141413950000000 ] - [ 0.000000000000000, 4.216864750000000, 0.000000000000000 ] - [ -0.210596590000000, 0.000000000000000, 4.207915000000000 ]dielectric_constant: - [ 3.609780480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.050267180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.028394400000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1573677700000000, 0.0000000000000000, -0.0049793500000000 ] - [ 0.0016326900000000, 0.0000000000000000, -0.0000999400000000 ] - [ 0.0005165900000000, 0.0000000000000000, -0.0001332900000000 ] - [ 0.0007462700000000, 0.0000000000000000, 0.0000654400000000 ] - [ -0.0007739200000000, -0.0000387300000000, 0.0000302800000000 ] - [ -0.0005942700000000, 0.0000080100000000, 0.0001107700000000 ] - [ -0.0007739200000000, 0.0000387300000000, 0.0000302800000000 ] - [ -0.0005942700000000, -0.0000080100000000, 0.0001107700000000 ] - [ 0.0076108300000000, 0.0000000000000000, -0.0012988100000000 ] - [ 0.0076525500000000, 0.0000000000000000, 0.0012990900000000 ] - [ 0.0006937700000000, 0.0000000000000000, -0.0001480700000000 ] - [ 0.0006894800000000, 0.0000000000000000, 0.0006848900000000 ] - [ -0.0005717000000000, -0.0001073200000000, -0.0000386600000000 ] - [ -0.0005133200000000, 0.0000579200000000, -0.0001319900000000 ] - [ -0.0005717000000000, 0.0001073200000000, -0.0000386600000000 ] - [ -0.0005133200000000, -0.0000579200000000, -0.0001319900000000 ] - [ 0.0004980200000000, 0.0000325600000000, -0.0001641000000000 ] - [ 0.0001403300000000, -0.0004151800000000, 0.0003955000000000 ] - [ 0.0004980200000000, -0.0000325600000000, -0.0001641000000000 ] - [ 0.0001403300000000, 0.0004151800000000, 0.0003955000000000 ] - [ -0.0007002100000000, 0.0000000000000000, 0.0012310600000000 ] - [ -0.0018662900000000, 0.0000000000000000, -0.0018609800000000 ] - [ 0.0002222400000000, 0.0000000000000000, 0.0000369600000000 ] - [ 0.0001268300000000, 0.0000000000000000, -0.0004341500000000 ] - [ -0.0006147800000000, 0.0001667900000000, -0.0000085300000000 ] - [ 0.0004252600000000, 0.0002256400000000, -0.0001119400000000 ] - [ -0.0006147800000000, -0.0001667900000000, -0.0000085300000000 ] - [ 0.0004252600000000, -0.0002256400000000, -0.0001119400000000 ] - [ 0.0498033000000000, 0.0000000000000000, 0.0106747300000000 ] - [ -0.0010500900000000, 0.0000000000000000, 0.0003296800000000 ] - [ 0.0003359700000000, 0.0000000000000000, 0.0001586000000000 ] - [ -0.0002068000000000, 0.0000000000000000, 0.0001118700000000 ] - [ 0.0007601500000000, -0.0005636400000000, 0.0000679300000000 ] - [ 0.0005027900000000, -0.0001293300000000, 0.0001667100000000 ] - [ 0.0002826900000000, -0.0003676100000000, 0.0000113200000000 ] - [ 0.0002314700000000, -0.0003054100000000, 0.0002156300000000 ] - [ -0.0016196400000000, -0.0014212300000000, -0.0002134200000000 ] - [ -0.0026005700000000, 0.0010133000000000, 0.0002412200000000 ] - [ -0.0002586500000000, -0.0000672300000000, -0.0000873100000000 ] - [ -0.0001143300000000, -0.0007524900000000, -0.0003620100000000 ] - [ 0.0001299400000000, 0.0004988300000000, 0.0000114200000000 ] - [ 0.0003266700000000, 0.0003011000000000, -0.0000612400000000 ] - [ -0.0002339000000000, 0.0003986800000000, -0.0001039800000000 ] - [ 0.0006220800000000, 0.0004880600000000, 0.0000788500000000 ] - [ 0.0494214600000000, -0.0010872000000000, -0.0006619800000000 ] - [ -0.0014088400000000, 0.0002691900000000, 0.0000303900000000 ] - [ -0.0003647500000000, 0.0006750500000000, 0.0003694500000000 ] - [ -0.0005944400000000, 0.0003326400000000, -0.0001314600000000 ] - [ -0.0016196400000000, 0.0014212300000000, -0.0002134200000000 ] - [ -0.0026005700000000, -0.0010133000000000, 0.0002412200000000 ] - [ -0.0002586500000000, 0.0000672300000000, -0.0000873100000000 ] - [ -0.0001143300000000, 0.0007524900000000, -0.0003620100000000 ] - [ 0.0002826900000000, 0.0003676100000000, 0.0000113200000000 ] - [ 0.0002314700000000, 0.0003054100000000, 0.0002156300000000 ] - [ 0.0007601500000000, 0.0005636400000000, 0.0000679300000000 ] - [ 0.0005027900000000, 0.0001293300000000, 0.0001667100000000 ] - [ 0.0494214600000000, 0.0010872000000000, -0.0006619800000000 ] - [ -0.0014088400000000, -0.0002691900000000, 0.0000303900000000 ] - [ -0.0003647500000000, -0.0006750500000000, 0.0003694500000000 ] - [ -0.0005944400000000, -0.0003326400000000, -0.0001314600000000 ] - [ -0.0002339000000000, -0.0003986800000000, -0.0001039800000000 ] - [ 0.0006220800000000, -0.0004880600000000, 0.0000788500000000 ] - [ 0.0001299400000000, -0.0004988300000000, 0.0000114200000000 ] - [ 0.0003266700000000, -0.0003011000000000, -0.0000612400000000 ] - [ -0.0023201700000000, 0.0000000000000000, -0.0073673200000000 ] - [ 0.0021950200000000, 0.0000000000000000, 0.0019181400000000 ] - [ -0.0003355700000000, 0.0000000000000000, 0.0007751800000000 ] - [ 0.0002563200000000, 0.0000000000000000, 0.0007424000000000 ] - [ 0.0009452300000000, -0.0014204800000000, -0.0017910800000000 ] - [ 0.0001901500000000, 0.0050939400000000, 0.0017623100000000 ] - [ 0.0009452300000000, 0.0014204800000000, -0.0017910800000000 ] - [ 0.0001901500000000, -0.0050939400000000, 0.0017623100000000 ] - [ 0.0010680400000000, 0.0000000000000000, 0.0011647300000000 ] - [ 0.0012345100000000, 0.0000000000000000, -0.0088322000000000 ] - [ 0.0002016700000000, 0.0000000000000000, -0.0006647400000000 ] - [ -0.0003185900000000, 0.0000000000000000, -0.0009935000000000 ] - [ -0.0016522500000000, -0.0074252000000000, 0.0041107800000000 ] - [ 0.0020288200000000, 0.0011365700000000, 0.0000749200000000 ] - [ -0.0016522500000000, 0.0074252000000000, 0.0041107800000000 ] - [ 0.0020288200000000, -0.0011365700000000, 0.0000749200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1583255700000000, 0.0000000000000000, 0.0048261200000000 ] - [ -0.0002474500000000, 0.0000000000000000, -0.0001029200000000 ] - [ 0.0008700800000000, 0.0000000000000000, -0.0000516800000000 ] - [ 0.0006400600000000, 0.0000000000000000, -0.0002696900000000 ] - [ -0.0006093600000000, 0.0000477100000000, 0.0001681000000000 ] - [ -0.0007921100000000, -0.0000227500000000, 0.0000952600000000 ] - [ -0.0006093600000000, -0.0000477100000000, 0.0001681000000000 ] - [ -0.0007921100000000, 0.0000227500000000, 0.0000952600000000 ] - [ -0.0062703500000000, 0.0000000000000000, 0.0015496400000000 ] - [ -0.0062292100000000, 0.0000000000000000, -0.0010609100000000 ] - [ 0.0006944000000000, 0.0000000000000000, 0.0003535200000000 ] - [ 0.0006912200000000, 0.0000000000000000, -0.0004740500000000 ] - [ -0.0008116500000000, 0.0001039100000000, -0.0001608200000000 ] - [ -0.0008750200000000, -0.0000531100000000, -0.0000709100000000 ] - [ -0.0008116500000000, -0.0001039100000000, -0.0001608200000000 ] - [ -0.0008750200000000, 0.0000531100000000, -0.0000709100000000 ] - [ -0.0006970000000000, -0.0000276000000000, 0.0004483000000000 ] - [ -0.0002960300000000, 0.0004072000000000, -0.0001021200000000 ] - [ -0.0006970000000000, 0.0000276000000000, 0.0004483000000000 ] - [ -0.0002960300000000, -0.0004072000000000, -0.0001021200000000 ] - [ 0.0008420500000000, 0.0000000000000000, -0.0015437700000000 ] - [ 0.0020360600000000, 0.0000000000000000, 0.0015613500000000 ] - [ -0.0000664900000000, 0.0000000000000000, -0.0003278000000000 ] - [ 0.0000537200000000, 0.0000000000000000, 0.0001435800000000 ] - [ 0.0004383700000000, -0.0001741400000000, -0.0002693500000000 ] - [ -0.0005775700000000, -0.0002080900000000, -0.0001802800000000 ] - [ 0.0004383700000000, 0.0001741400000000, -0.0002693500000000 ] - [ -0.0005775700000000, 0.0002080900000000, -0.0001802800000000 ] - [ -0.0493630600000000, 0.0000000000000000, -0.0091671400000000 ] - [ 0.0012140500000000, 0.0000000000000000, -0.0000330200000000 ] - [ -0.0001602800000000, 0.0000000000000000, 0.0001182300000000 ] - [ 0.0003708900000000, 0.0000000000000000, 0.0001819500000000 ] - [ -0.0002775400000000, -0.0001995100000000, 0.0001248700000000 ] - [ 0.0000310200000000, -0.0006343700000000, 0.0000212300000000 ] - [ 0.0002222800000000, -0.0004066900000000, 0.0001703200000000 ] - [ 0.0002958400000000, -0.0004540100000000, -0.0000278400000000 ] - [ 0.0011026400000000, 0.0006653500000000, 0.0000217200000000 ] - [ 0.0020608000000000, -0.0017722500000000, -0.0004360500000000 ] - [ -0.0002779000000000, -0.0007018700000000, -0.0000940900000000 ] - [ -0.0003860400000000, -0.0000222500000000, 0.0001698300000000 ] - [ 0.0003854300000000, 0.0002590000000000, -0.0001984900000000 ] - [ 0.0001937500000000, 0.0004740800000000, -0.0001264200000000 ] - [ 0.0007474300000000, 0.0003778600000000, -0.0000856200000000 ] - [ -0.0000846900000000, 0.0002715900000000, -0.0002556700000000 ] - [ -0.0498578800000000, 0.0007768000000000, 0.0002252000000000 ] - [ 0.0008889200000000, 0.0004915200000000, 0.0001517000000000 ] - [ -0.0001493500000000, 0.0000614000000000, -0.0001866900000000 ] - [ 0.0000785200000000, 0.0004374200000000, 0.0003137900000000 ] - [ 0.0011026400000000, -0.0006653500000000, 0.0000217200000000 ] - [ 0.0020608000000000, 0.0017722500000000, -0.0004360500000000 ] - [ -0.0002779000000000, 0.0007018700000000, -0.0000940900000000 ] - [ -0.0003860400000000, 0.0000222500000000, 0.0001698300000000 ] - [ 0.0002222800000000, 0.0004066900000000, 0.0001703200000000 ] - [ 0.0002958400000000, 0.0004540100000000, -0.0000278400000000 ] - [ -0.0002775400000000, 0.0001995100000000, 0.0001248700000000 ] - [ 0.0000310200000000, 0.0006343700000000, 0.0000212300000000 ] - [ -0.0498578800000000, -0.0007768000000000, 0.0002252000000000 ] - [ 0.0008889200000000, -0.0004915200000000, 0.0001517000000000 ] - [ -0.0001493500000000, -0.0000614000000000, -0.0001866900000000 ] - [ 0.0000785200000000, -0.0004374200000000, 0.0003137900000000 ] - [ 0.0007474300000000, -0.0003778600000000, -0.0000856200000000 ] - [ -0.0000846900000000, -0.0002715900000000, -0.0002556700000000 ] - [ 0.0003854300000000, -0.0002590000000000, -0.0001984900000000 ] - [ 0.0001937500000000, -0.0004740800000000, -0.0001264200000000 ] - [ 0.0024041900000000, 0.0000000000000000, 0.0089333100000000 ] - [ -0.0022434100000000, 0.0000000000000000, -0.0002937300000000 ] - [ 0.0002954300000000, 0.0000000000000000, 0.0008047000000000 ] - [ -0.0003308100000000, 0.0000000000000000, 0.0008484100000000 ] - [ -0.0008653400000000, 0.0014611800000000, 0.0002290500000000 ] - [ -0.0002710800000000, -0.0050728200000000, -0.0033366400000000 ] - [ -0.0008653400000000, -0.0014611800000000, 0.0002290500000000 ] - [ -0.0002710800000000, 0.0050728200000000, -0.0033366400000000 ] - [ -0.0011122800000000, 0.0000000000000000, -0.0028156000000000 ] - [ -0.0014285100000000, 0.0000000000000000, 0.0071650500000000 ] - [ -0.0002302100000000, 0.0000000000000000, -0.0009335200000000 ] - [ 0.0002246500000000, 0.0000000000000000, -0.0006045100000000 ] - [ 0.0018511400000000, 0.0074213100000000, -0.0025056600000000 ] - [ -0.0019577600000000, -0.0010998300000000, 0.0014935200000000 ] - [ 0.0018511400000000, -0.0074213100000000, -0.0025056600000000 ] - [ -0.0019577600000000, 0.0010998300000000, 0.0014935200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010359000000000, -0.4829919100000000, -0.0089860900000000 ] - [ 0.0006929900000000, -0.0017282300000000, -0.0001031200000000 ] - [ 0.0006947000000000, 0.0085349900000000, -0.0001118100000000 ] - [ 0.0006931900000000, 0.0012883700000000, -0.0001022800000000 ] - [ -0.0007370400000000, -0.0000647800000000, -0.0000450000000000 ] - [ -0.0006785700000000, 0.0010408200000000, -0.0000313100000000 ] - [ -0.0006507300000000, -0.0000615100000000, 0.0002502300000000 ] - [ -0.0007092400000000, 0.0010500500000000, 0.0002274600000000 ] - [ 0.0007274800000000, -0.0108051900000000, 0.0000975600000000 ] - [ 0.0006635500000000, -0.0108047400000000, 0.0001000600000000 ] - [ 0.0006937800000000, 0.0037494300000000, 0.0001054200000000 ] - [ 0.0006935700000000, 0.0037498500000000, 0.0001028100000000 ] - [ -0.0007998400000000, -0.0009326500000000, 0.0018258600000000 ] - [ -0.0006362600000000, 0.0001893500000000, 0.0015777000000000 ] - [ -0.0005887300000000, -0.0009209200000000, -0.0020345400000000 ] - [ -0.0007473900000000, 0.0002015300000000, -0.0017770400000000 ] - [ 0.0020346800000000, -0.0007559300000000, -0.0024112700000000 ] - [ -0.0029591800000000, 0.0001370700000000, -0.0022531400000000 ] - [ -0.0022099700000000, -0.0007601300000000, 0.0026984700000000 ] - [ 0.0027872700000000, 0.0001329400000000, 0.0025391900000000 ] - [ 0.0000843200000000, 0.0043292600000000, -0.0001390900000000 ] - [ 0.0000854400000000, 0.0059063300000000, -0.0001378000000000 ] - [ 0.0000862900000000, -0.0016388900000000, -0.0001442200000000 ] - [ 0.0000823300000000, -0.0047142900000000, -0.0001445000000000 ] - [ -0.0001069900000000, -0.0000154100000000, 0.0001620800000000 ] - [ -0.0014259700000000, 0.0000912800000000, 0.0012694100000000 ] - [ -0.0000597900000000, -0.0000180600000000, -0.0004499200000000 ] - [ 0.0012415400000000, 0.0000763100000000, -0.0015477600000000 ] - [ 0.0001288100000000, 0.0544764800000000, 0.0009657600000000 ] - [ 0.0000860800000000, 0.0010319200000000, 0.0001439300000000 ] - [ 0.0000822000000000, -0.0043714600000000, 0.0001484500000000 ] - [ 0.0000869500000000, -0.0008549200000000, 0.0001451800000000 ] - [ 0.0001611000000000, 0.0023503100000000, 0.0013376700000000 ] - [ 0.0000572300000000, 0.0003456300000000, -0.0001097500000000 ] - [ -0.0008920200000000, -0.0024493600000000, -0.0012288800000000 ] - [ 0.0002747700000000, -0.0012841400000000, 0.0004443700000000 ] - [ -0.0056501200000000, 0.0038147500000000, -0.0006811900000000 ] - [ 0.0051715400000000, 0.0038786300000000, -0.0013777600000000 ] - [ 0.0016574600000000, -0.0035764000000000, -0.0007624400000000 ] - [ -0.0013070500000000, -0.0035989800000000, 0.0008951400000000 ] - [ 0.0005259500000000, -0.0001438100000000, -0.0002616900000000 ] - [ 0.0009217400000000, -0.0020824500000000, -0.0012867800000000 ] - [ 0.0001155100000000, 0.0009343800000000, 0.0000828100000000 ] - [ 0.0005041800000000, 0.0019972300000000, 0.0040125300000000 ] - [ -0.0055510600000000, 0.2051521800000000, 0.0893333400000000 ] - [ -0.0001646600000000, 0.0014064100000000, 0.0000201400000000 ] - [ -0.0015045100000000, -0.0085777200000000, -0.0003680300000000 ] - [ -0.0003840700000000, -0.0005912300000000, 0.0000414600000000 ] - [ 0.0051385900000000, 0.0045989700000000, 0.0005072700000000 ] - [ -0.0056879800000000, 0.0046602500000000, 0.0012079200000000 ] - [ -0.0021624900000000, -0.0028059500000000, 0.0005726600000000 ] - [ 0.0007863400000000, -0.0028409300000000, -0.0010784800000000 ] - [ 0.0014145100000000, -0.0016891800000000, 0.0014264600000000 ] - [ 0.0002387100000000, -0.0005137500000000, -0.0002598000000000 ] - [ 0.0003516400000000, 0.0030987900000000, -0.0011705500000000 ] - [ 0.0004735700000000, 0.0010884000000000, 0.0002856500000000 ] - [ 0.0047680500000000, 0.1923739700000000, -0.0809055700000000 ] - [ -0.0003472400000000, 0.0006431900000000, 0.0001633400000000 ] - [ 0.0009891800000000, -0.0093398300000000, 0.0005367000000000 ] - [ -0.0001284100000000, -0.0013502600000000, 0.0001410900000000 ] - [ 0.0004023600000000, 0.0001759600000000, -0.0002665500000000 ] - [ 0.0000032100000000, 0.0012437800000000, -0.0042131400000000 ] - [ -0.0000085100000000, -0.0009097700000000, 0.0000772000000000 ] - [ -0.0004094600000000, -0.0028438500000000, 0.0011085400000000 ] - [ -0.0000127100000000, -0.0261481400000000, 0.0007564600000000 ] - [ -0.0000348200000000, -0.0024873000000000, 0.0007976800000000 ] - [ -0.0000330300000000, 0.0066309600000000, 0.0007971600000000 ] - [ -0.0000294400000000, 0.0024293800000000, 0.0007985000000000 ] - [ -0.0032436500000000, 0.0007863100000000, -0.0000633500000000 ] - [ 0.0200054200000000, 0.0154493600000000, 0.0082461700000000 ] - [ 0.0032945800000000, 0.0007896800000000, -0.0015234600000000 ] - [ -0.0198745300000000, 0.0154029200000000, -0.0097798700000000 ] - [ -0.0000285300000000, -0.0030464100000000, -0.0007929700000000 ] - [ -0.0000723100000000, -0.0066994300000000, -0.0007570400000000 ] - [ -0.0000357600000000, 0.0026499900000000, -0.0007957800000000 ] - [ -0.0000214000000000, 0.0043561700000000, -0.0007975200000000 ] - [ -0.0118084300000000, 0.0204987300000000, -0.0210882700000000 ] - [ 0.0018130900000000, 0.0006812100000000, 0.0002755600000000 ] - [ 0.0117105000000000, 0.0203037700000000, 0.0224503300000000 ] - [ -0.0017583900000000, 0.0006906700000000, 0.0013120300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0034386800000000, 0.0000000000000000, -0.4874067700000000 ] - [ 0.0006945400000000, 0.0000000000000000, -0.0010318600000000 ] - [ 0.0006524500000000, 0.0000000000000000, -0.0046222900000000 ] - [ 0.0008586200000000, 0.0000000000000000, -0.0004046500000000 ] - [ -0.0007613000000000, -0.0001574100000000, 0.0006588000000000 ] - [ -0.0006855400000000, -0.0001199900000000, 0.0052257000000000 ] - [ -0.0007613000000000, 0.0001574100000000, 0.0006588000000000 ] - [ -0.0006855400000000, 0.0001199900000000, 0.0052257000000000 ] - [ -0.0004516400000000, 0.0000000000000000, -0.0084792800000000 ] - [ 0.0020835400000000, 0.0000000000000000, -0.0084694900000000 ] - [ 0.0001147600000000, 0.0000000000000000, -0.0009972400000000 ] - [ 0.0009412100000000, 0.0000000000000000, -0.0009897800000000 ] - [ -0.0007538500000000, -0.0019265000000000, 0.0027077500000000 ] - [ -0.0006599300000000, -0.0016772900000000, 0.0026164800000000 ] - [ -0.0007538500000000, 0.0019265000000000, 0.0027077500000000 ] - [ -0.0006599300000000, 0.0016772900000000, 0.0026164800000000 ] - [ 0.0012034800000000, -0.0007827200000000, -0.0026359400000000 ] - [ -0.0019292300000000, 0.0003278600000000, -0.0025217600000000 ] - [ 0.0012034800000000, 0.0007827200000000, -0.0026359400000000 ] - [ -0.0019292300000000, -0.0003278600000000, -0.0025217600000000 ] - [ 0.0047270600000000, 0.0000000000000000, 0.0023468500000000 ] - [ -0.0058464200000000, 0.0000000000000000, 0.0015446300000000 ] - [ 0.0005601400000000, 0.0000000000000000, 0.0004953100000000 ] - [ -0.0010542200000000, 0.0000000000000000, 0.0000930400000000 ] - [ -0.0000518600000000, 0.0001968200000000, -0.0004354500000000 ] - [ 0.0008363300000000, 0.0049041200000000, -0.0041889800000000 ] - [ -0.0000518600000000, -0.0001968200000000, -0.0004354500000000 ] - [ 0.0008363300000000, -0.0049041200000000, -0.0041889800000000 ] - [ 0.0181925300000000, 0.0000000000000000, 0.2481355600000000 ] - [ 0.0000761900000000, 0.0000000000000000, 0.0007278900000000 ] - [ 0.0007150300000000, 0.0000000000000000, 0.0027914300000000 ] - [ 0.0000033700000000, 0.0000000000000000, 0.0003934000000000 ] - [ -0.0010999400000000, 0.0011903200000000, -0.0046693100000000 ] - [ 0.0034646300000000, 0.0027401800000000, -0.0020033200000000 ] - [ 0.0003281700000000, -0.0005429500000000, -0.0005174800000000 ] - [ 0.0004884900000000, -0.0009281000000000, -0.0005154100000000 ] - [ -0.0022774700000000, -0.0011357900000000, 0.0041207800000000 ] - [ 0.0016136500000000, -0.0019007900000000, 0.0053188000000000 ] - [ -0.0011488700000000, 0.0002177500000000, 0.0008646000000000 ] - [ -0.0008095300000000, -0.0002763400000000, 0.0013370400000000 ] - [ 0.0002562500000000, 0.0004736900000000, -0.0003532100000000 ] - [ 0.0002228600000000, 0.0010984200000000, -0.0029098800000000 ] - [ 0.0002281400000000, 0.0004311400000000, -0.0007050900000000 ] - [ -0.0016753800000000, 0.0006273300000000, -0.0063173400000000 ] - [ -0.0033421400000000, 0.0861982200000000, 0.1060152800000000 ] - [ -0.0001184900000000, 0.0003823500000000, 0.0006336100000000 ] - [ 0.0008555800000000, 0.0037244100000000, 0.0019067300000000 ] - [ -0.0002456000000000, 0.0003676100000000, 0.0003753100000000 ] - [ -0.0022774700000000, 0.0011357900000000, 0.0041207800000000 ] - [ 0.0016136500000000, 0.0019007900000000, 0.0053188000000000 ] - [ -0.0011488700000000, -0.0002177500000000, 0.0008646000000000 ] - [ -0.0008095300000000, 0.0002763400000000, 0.0013370400000000 ] - [ 0.0003281700000000, 0.0005429500000000, -0.0005174800000000 ] - [ 0.0004884900000000, 0.0009281000000000, -0.0005154100000000 ] - [ -0.0010999400000000, -0.0011903200000000, -0.0046693100000000 ] - [ 0.0034646300000000, -0.0027401800000000, -0.0020033200000000 ] - [ -0.0033421400000000, -0.0861982200000000, 0.1060152800000000 ] - [ -0.0001184900000000, -0.0003823500000000, 0.0006336100000000 ] - [ 0.0008555800000000, -0.0037244100000000, 0.0019067300000000 ] - [ -0.0002456000000000, -0.0003676100000000, 0.0003753100000000 ] - [ 0.0002281400000000, -0.0004311400000000, -0.0007050900000000 ] - [ -0.0016753800000000, -0.0006273300000000, -0.0063173400000000 ] - [ 0.0002562500000000, -0.0004736900000000, -0.0003532100000000 ] - [ 0.0002228600000000, -0.0010984200000000, -0.0029098800000000 ] - [ -0.0109262600000000, 0.0000000000000000, 0.0383094700000000 ] - [ 0.0008919200000000, 0.0000000000000000, 0.0031480900000000 ] - [ -0.0003020000000000, 0.0000000000000000, 0.0030401100000000 ] - [ 0.0006364200000000, 0.0000000000000000, 0.0016153500000000 ] - [ -0.0017316100000000, 0.0008418600000000, -0.0015886500000000 ] - [ 0.0114544300000000, 0.0084560200000000, 0.0037872800000000 ] - [ -0.0017316100000000, -0.0008418600000000, -0.0015886500000000 ] - [ 0.0114544300000000, -0.0084560200000000, 0.0037872800000000 ] - [ 0.0036057300000000, 0.0000000000000000, 0.0006323900000000 ] - [ -0.0293787500000000, 0.0000000000000000, 0.0205943100000000 ] - [ -0.0000795100000000, 0.0000000000000000, -0.0005056900000000 ] - [ -0.0008285100000000, 0.0000000000000000, -0.0012544700000000 ] - [ 0.0055881600000000, -0.0200693400000000, -0.0109299600000000 ] - [ -0.0004731800000000, -0.0010586000000000, -0.0001295400000000 ] - [ 0.0055881600000000, 0.0200693400000000, -0.0109299600000000 ] - [ -0.0004731800000000, 0.0010586000000000, -0.0001295400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0064016000000000, 0.0000000000000000, 0.5049719400000000 ] - [ 0.0006903300000000, 0.0000000000000000, 0.0008228600000000 ] - [ 0.0007350100000000, 0.0000000000000000, 0.0044240000000000 ] - [ 0.0005246400000000, 0.0000000000000000, 0.0002031500000000 ] - [ -0.0006242000000000, 0.0001474600000000, -0.0004437300000000 ] - [ -0.0007010900000000, 0.0001345600000000, -0.0050430500000000 ] - [ -0.0006242000000000, -0.0001474600000000, -0.0004437300000000 ] - [ -0.0007010900000000, -0.0001345600000000, -0.0050430500000000 ] - [ 0.0019072800000000, 0.0000000000000000, 0.0086933300000000 ] - [ -0.0007614400000000, 0.0000000000000000, 0.0086860200000000 ] - [ 0.0012747700000000, 0.0000000000000000, 0.0012121400000000 ] - [ 0.0004411000000000, 0.0000000000000000, 0.0012101700000000 ] - [ -0.0006320300000000, 0.0019352100000000, -0.0029335100000000 ] - [ -0.0007216200000000, 0.0016790500000000, -0.0028432600000000 ] - [ -0.0006320300000000, -0.0019352100000000, -0.0029335100000000 ] - [ -0.0007216200000000, -0.0016790500000000, -0.0028432600000000 ] - [ -0.0013651300000000, 0.0007777200000000, 0.0029565200000000 ] - [ 0.0017810400000000, -0.0003312200000000, 0.0028480300000000 ] - [ -0.0013651300000000, -0.0007777200000000, 0.0029565200000000 ] - [ 0.0017810400000000, 0.0003312200000000, 0.0028480300000000 ] - [ -0.0045635400000000, 0.0000000000000000, -0.0026429600000000 ] - [ 0.0060023900000000, 0.0000000000000000, -0.0018239700000000 ] - [ -0.0004004300000000, 0.0000000000000000, -0.0008094500000000 ] - [ 0.0012194800000000, 0.0000000000000000, -0.0004094700000000 ] - [ -0.0001056900000000, -0.0001968800000000, 0.0001301900000000 ] - [ -0.0010114300000000, -0.0049408300000000, 0.0039089700000000 ] - [ -0.0001056900000000, 0.0001968800000000, 0.0001301900000000 ] - [ -0.0010114300000000, 0.0049408300000000, 0.0039089700000000 ] - [ -0.0193029100000000, 0.0000000000000000, -0.2683784000000000 ] - [ 0.0000888200000000, 0.0000000000000000, -0.0004306100000000 ] - [ -0.0005616200000000, 0.0000000000000000, -0.0025072400000000 ] - [ 0.0001611400000000, 0.0000000000000000, -0.0000808800000000 ] - [ 0.0016236700000000, -0.0019437300000000, 0.0048478300000000 ] - [ -0.0029596100000000, -0.0034949200000000, 0.0021815600000000 ] - [ 0.0001938900000000, -0.0001950600000000, 0.0006989500000000 ] - [ 0.0000264000000000, 0.0001851400000000, 0.0006919500000000 ] - [ 0.0017575700000000, 0.0003915300000000, -0.0043136000000000 ] - [ -0.0021197600000000, 0.0011516500000000, -0.0055119800000000 ] - [ 0.0006409500000000, -0.0009653000000000, -0.0010447600000000 ] - [ 0.0002932800000000, -0.0004578600000000, -0.0015158700000000 ] - [ 0.0002651100000000, 0.0002676700000000, 0.0001836500000000 ] - [ 0.0002928900000000, -0.0003651000000000, 0.0027612700000000 ] - [ 0.0002919800000000, 0.0003188100000000, 0.0005327200000000 ] - [ 0.0021863300000000, 0.0001288500000000, 0.0061526500000000 ] - [ 0.0027366200000000, -0.0815694300000000, -0.1046778700000000 ] - [ -0.0003963600000000, 0.0003657300000000, -0.0004584800000000 ] - [ -0.0013817700000000, -0.0030127500000000, -0.0017586800000000 ] - [ -0.0002687500000000, 0.0003709400000000, -0.0002062500000000 ] - [ 0.0017575700000000, -0.0003915300000000, -0.0043136000000000 ] - [ -0.0021197600000000, -0.0011516500000000, -0.0055119800000000 ] - [ 0.0006409500000000, 0.0009653000000000, -0.0010447600000000 ] - [ 0.0002932800000000, 0.0004578600000000, -0.0015158700000000 ] - [ 0.0001938900000000, 0.0001950600000000, 0.0006989500000000 ] - [ 0.0000264000000000, -0.0001851400000000, 0.0006919500000000 ] - [ 0.0016236700000000, 0.0019437300000000, 0.0048478300000000 ] - [ -0.0029596100000000, 0.0034949200000000, 0.0021815600000000 ] - [ 0.0027366200000000, 0.0815694300000000, -0.1046778700000000 ] - [ -0.0003963600000000, -0.0003657300000000, -0.0004584800000000 ] - [ -0.0013817700000000, 0.0030127500000000, -0.0017586800000000 ] - [ -0.0002687500000000, -0.0003709400000000, -0.0002062500000000 ] - [ 0.0002919800000000, -0.0003188100000000, 0.0005327200000000 ] - [ 0.0021863300000000, -0.0001288500000000, 0.0061526500000000 ] - [ 0.0002651100000000, -0.0002676700000000, 0.0001836500000000 ] - [ 0.0002928900000000, 0.0003651000000000, 0.0027612700000000 ] - [ 0.0106834600000000, 0.0000000000000000, -0.0363141400000000 ] - [ -0.0009576500000000, 0.0000000000000000, -0.0015677600000000 ] - [ 0.0002482600000000, 0.0000000000000000, -0.0014777200000000 ] - [ -0.0007035900000000, 0.0000000000000000, -0.0000333900000000 ] - [ 0.0017925200000000, -0.0008441300000000, -0.0000014800000000 ] - [ -0.0114147500000000, -0.0084610800000000, -0.0054169800000000 ] - [ 0.0017925200000000, 0.0008441300000000, -0.0000014800000000 ] - [ -0.0114147500000000, 0.0084610800000000, -0.0054169800000000 ] - [ -0.0036982100000000, 0.0000000000000000, -0.0022184200000000 ] - [ 0.0295017300000000, 0.0000000000000000, -0.0223022200000000 ] - [ 0.0000036500000000, 0.0000000000000000, -0.0010804200000000 ] - [ 0.0007832200000000, 0.0000000000000000, -0.0003265200000000 ] - [ -0.0055658300000000, 0.0201480600000000, 0.0126419100000000 ] - [ 0.0005270100000000, 0.0010538500000000, 0.0017232700000000 ] - [ -0.0055658300000000, -0.0201480600000000, 0.0126419100000000 ] - [ 0.0005270100000000, -0.0010538500000000, 0.0017232700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012917200000000, 0.0021224600000000, 0.0011693000000000 ] - [ 0.0009107400000000, -0.0028544700000000, -0.0019560900000000 ] - [ 0.0012917200000000, -0.0021224600000000, 0.0011693000000000 ] - [ 0.0009107400000000, 0.0028544700000000, -0.0019560900000000 ] - [ -0.0014703100000000, 0.0000000000000000, 0.0047325400000000 ] - [ -0.0026486300000000, 0.0000000000000000, -0.0058343300000000 ] - [ -0.0005503000000000, 0.0000000000000000, 0.0005916600000000 ] - [ -0.0006587600000000, 0.0000000000000000, -0.0010218200000000 ] - [ 0.0011943500000000, -0.0013273200000000, -0.0008096200000000 ] - [ 0.0001706100000000, -0.0000202900000000, 0.0000903500000000 ] - [ 0.0011943500000000, 0.0013273200000000, -0.0008096200000000 ] - [ 0.0001706100000000, 0.0000202900000000, 0.0000903500000000 ] - [ 0.0490684100000000, 0.0000000000000000, -0.0194917600000000 ] - [ -0.0018249800000000, 0.0000000000000000, -0.0001099000000000 ] - [ -0.0004468000000000, 0.0000000000000000, -0.0007625300000000 ] - [ -0.0009841700000000, 0.0000000000000000, -0.0000341500000000 ] - [ -0.0638784300000000, 0.0000000000000000, 0.0018174600000000 ] - [ 0.0021563700000000, 0.0000000000000000, 0.0003924600000000 ] - [ -0.0027068800000000, 0.0000000000000000, -0.0002819800000000 ] - [ 0.0008845200000000, 0.0000000000000000, 0.0002049000000000 ] - [ -0.0028629000000000, 0.0048486800000000, 0.0004762700000000 ] - [ 0.0015887700000000, -0.0002206500000000, 0.0000083900000000 ] - [ -0.0028629000000000, -0.0048486800000000, 0.0004762700000000 ] - [ 0.0015887700000000, 0.0002206500000000, 0.0000083900000000 ] - [ -0.0005522700000000, 0.0000000000000000, -0.0022284900000000 ] - [ -0.0005824700000000, 0.0000000000000000, 0.0026250500000000 ] - [ -0.0001793300000000, 0.0000000000000000, -0.0003422400000000 ] - [ -0.0001872800000000, 0.0000000000000000, 0.0007163700000000 ] - [ -0.0006359400000000, -0.0004846100000000, -0.0010426600000000 ] - [ 0.0001857600000000, 0.0007687800000000, 0.0014643900000000 ] - [ -0.0006359400000000, 0.0004846100000000, -0.0010426600000000 ] - [ 0.0001857600000000, -0.0007687800000000, 0.0014643900000000 ] - [ -0.0170061200000000, -0.0021224900000000, 0.0023385500000000 ] - [ 0.0019404500000000, -0.0001391400000000, 0.0000849200000000 ] - [ -0.0009722200000000, -0.0004291300000000, 0.0012361800000000 ] - [ 0.0012176400000000, -0.0003067100000000, -0.0001544300000000 ] - [ -0.0010703100000000, 0.0010381000000000, 0.0009250400000000 ] - [ 0.0005618000000000, -0.0006274200000000, -0.0000410500000000 ] - [ -0.0028274000000000, -0.0022281900000000, 0.0027965200000000 ] - [ 0.0012107900000000, -0.0004690500000000, -0.0003147000000000 ] - [ 0.0043423500000000, -0.0020062300000000, -0.0039627000000000 ] - [ 0.0057848400000000, 0.0022109900000000, 0.0031782900000000 ] - [ 0.0001263900000000, 0.0008650800000000, -0.0003325000000000 ] - [ 0.0016319700000000, -0.0004372200000000, 0.0004731800000000 ] - [ 0.0010843400000000, -0.0023540600000000, -0.0038857100000000 ] - [ 0.0047153500000000, 0.0051621100000000, 0.0023049400000000 ] - [ -0.0001655100000000, 0.0014682200000000, -0.0006396000000000 ] - [ -0.0001466300000000, -0.0010554500000000, 0.0001357900000000 ] - [ -0.0028274000000000, 0.0022281900000000, 0.0027965200000000 ] - [ 0.0012107900000000, 0.0004690500000000, -0.0003147000000000 ] - [ -0.0010703100000000, -0.0010381000000000, 0.0009250400000000 ] - [ 0.0005618000000000, 0.0006274200000000, -0.0000410500000000 ] - [ -0.0170061200000000, 0.0021224900000000, 0.0023385500000000 ] - [ 0.0019404500000000, 0.0001391400000000, 0.0000849200000000 ] - [ -0.0009722200000000, 0.0004291300000000, 0.0012361800000000 ] - [ 0.0012176400000000, 0.0003067100000000, -0.0001544300000000 ] - [ -0.0001655100000000, -0.0014682200000000, -0.0006396000000000 ] - [ -0.0001466300000000, 0.0010554500000000, 0.0001357900000000 ] - [ 0.0010843400000000, 0.0023540600000000, -0.0038857100000000 ] - [ 0.0047153500000000, -0.0051621100000000, 0.0023049400000000 ] - [ 0.0043423500000000, 0.0020062300000000, -0.0039627000000000 ] - [ 0.0057848400000000, -0.0022109900000000, 0.0031782900000000 ] - [ 0.0001263900000000, -0.0008650800000000, -0.0003325000000000 ] - [ 0.0016319700000000, 0.0004372200000000, 0.0004731800000000 ] - [ 0.0071051300000000, 0.0070412500000000, 0.0018608300000000 ] - [ -0.0038416100000000, -0.0017268700000000, 0.0013688300000000 ] - [ 0.0071051300000000, -0.0070412500000000, 0.0018608300000000 ] - [ -0.0038416100000000, 0.0017268700000000, 0.0013688300000000 ] - [ 0.0194404400000000, 0.0000000000000000, 0.0090550800000000 ] - [ -0.0070345500000000, 0.0000000000000000, 0.0023362600000000 ] - [ 0.0014356200000000, 0.0000000000000000, 0.0001392000000000 ] - [ -0.0019400500000000, 0.0000000000000000, -0.0002642800000000 ] - [ 0.0026128000000000, -0.0015080500000000, -0.0006510400000000 ] - [ -0.0025138600000000, 0.0011006700000000, -0.0024688900000000 ] - [ 0.0026128000000000, 0.0015080500000000, -0.0006510400000000 ] - [ -0.0025138600000000, -0.0011006700000000, -0.0024688900000000 ] - [ 0.0044936600000000, 0.0000000000000000, 0.0005545200000000 ] - [ -0.0036582400000000, 0.0000000000000000, -0.0007224900000000 ] - [ 0.0023282500000000, 0.0000000000000000, 0.0003478900000000 ] - [ -0.0017703900000000, 0.0000000000000000, 0.0002750300000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000944000000000, -0.0021207500000000, -0.0013787100000000 ] - [ 0.0004719800000000, 0.0028926600000000, 0.0017725100000000 ] - [ 0.0000944000000000, 0.0021207500000000, -0.0013787100000000 ] - [ 0.0004719800000000, -0.0028926600000000, 0.0017725100000000 ] - [ 0.0000737600000000, 0.0000000000000000, -0.0045769800000000 ] - [ 0.0012561800000000, 0.0000000000000000, 0.0059926500000000 ] - [ -0.0008375800000000, 0.0000000000000000, -0.0003879400000000 ] - [ -0.0007299200000000, 0.0000000000000000, 0.0012359200000000 ] - [ 0.0001897200000000, 0.0013421800000000, 0.0010180800000000 ] - [ 0.0012212800000000, 0.0000256100000000, 0.0001256100000000 ] - [ 0.0001897200000000, -0.0013421800000000, 0.0010180800000000 ] - [ 0.0012212800000000, -0.0000256100000000, 0.0001256100000000 ] - [ -0.0501000600000000, 0.0000000000000000, 0.0179882100000000 ] - [ 0.0004396500000000, 0.0000000000000000, -0.0001048900000000 ] - [ -0.0009408400000000, 0.0000000000000000, 0.0005350200000000 ] - [ -0.0004019700000000, 0.0000000000000000, -0.0001760400000000 ] - [ 0.0643204700000000, 0.0000000000000000, 0.0013194600000000 ] - [ -0.0023390500000000, 0.0000000000000000, -0.0001031400000000 ] - [ 0.0025396100000000, 0.0000000000000000, 0.0005750700000000 ] - [ -0.0010613200000000, 0.0000000000000000, 0.0000637700000000 ] - [ 0.0030765200000000, -0.0048717500000000, -0.0007519100000000 ] - [ -0.0014255800000000, 0.0002156900000000, -0.0002951300000000 ] - [ 0.0030765200000000, 0.0048717500000000, -0.0007519100000000 ] - [ -0.0014255800000000, -0.0002156900000000, -0.0002951300000000 ] - [ 0.0004090600000000, 0.0000000000000000, 0.0019746300000000 ] - [ 0.0003812400000000, 0.0000000000000000, -0.0028815100000000 ] - [ 0.0000169600000000, 0.0000000000000000, 0.0000500700000000 ] - [ 0.0000076200000000, 0.0000000000000000, -0.0009964200000000 ] - [ 0.0007942300000000, 0.0004903000000000, 0.0013188000000000 ] - [ -0.0000004400000000, -0.0007775600000000, -0.0012095600000000 ] - [ 0.0007942300000000, -0.0004903000000000, 0.0013188000000000 ] - [ -0.0000004400000000, 0.0007775600000000, -0.0012095600000000 ] - [ 0.0175364500000000, 0.0015526300000000, -0.0025251600000000 ] - [ -0.0014350400000000, -0.0006304200000000, 0.0001027500000000 ] - [ 0.0014861300000000, -0.0003618100000000, -0.0010482400000000 ] - [ -0.0007079300000000, -0.0004663700000000, 0.0003414100000000 ] - [ 0.0005609200000000, -0.0018135700000000, -0.0011133200000000 ] - [ -0.0010798100000000, -0.0001450400000000, -0.0001393800000000 ] - [ 0.0023557600000000, 0.0014851300000000, -0.0030266200000000 ] - [ -0.0017347300000000, -0.0002967800000000, 0.0001300200000000 ] - [ -0.0038810000000000, 0.0028264600000000, 0.0038432000000000 ] - [ -0.0052101200000000, -0.0013999700000000, -0.0033182900000000 ] - [ 0.0003959600000000, -0.0001048300000000, 0.0001587700000000 ] - [ -0.0011377800000000, 0.0012154100000000, -0.0006625300000000 ] - [ -0.0016025600000000, 0.0031020100000000, 0.0040346900000000 ] - [ -0.0052894300000000, -0.0044553300000000, -0.0021488700000000 ] - [ -0.0003522400000000, -0.0007078100000000, 0.0008215200000000 ] - [ -0.0003609700000000, 0.0018437800000000, 0.0000451800000000 ] - [ 0.0023557600000000, -0.0014851300000000, -0.0030266200000000 ] - [ -0.0017347300000000, 0.0002967800000000, 0.0001300200000000 ] - [ 0.0005609200000000, 0.0018135700000000, -0.0011133200000000 ] - [ -0.0010798100000000, 0.0001450400000000, -0.0001393800000000 ] - [ 0.0175364500000000, -0.0015526300000000, -0.0025251600000000 ] - [ -0.0014350400000000, 0.0006304200000000, 0.0001027500000000 ] - [ 0.0014861300000000, 0.0003618100000000, -0.0010482400000000 ] - [ -0.0007079300000000, 0.0004663700000000, 0.0003414100000000 ] - [ -0.0003522400000000, 0.0007078100000000, 0.0008215200000000 ] - [ -0.0003609700000000, -0.0018437800000000, 0.0000451800000000 ] - [ -0.0016025600000000, -0.0031020100000000, 0.0040346900000000 ] - [ -0.0052894300000000, 0.0044553300000000, -0.0021488700000000 ] - [ -0.0038810000000000, -0.0028264600000000, 0.0038432000000000 ] - [ -0.0052101200000000, 0.0013999700000000, -0.0033182900000000 ] - [ 0.0003959600000000, 0.0001048300000000, 0.0001587700000000 ] - [ -0.0011377800000000, -0.0012154100000000, -0.0006625300000000 ] - [ -0.0070832100000000, -0.0071508700000000, -0.0003215800000000 ] - [ 0.0037972200000000, 0.0017577500000000, 0.0002146000000000 ] - [ -0.0070832100000000, 0.0071508700000000, -0.0003215800000000 ] - [ 0.0037972200000000, -0.0017577500000000, 0.0002146000000000 ] - [ -0.0204173100000000, 0.0000000000000000, -0.0114606600000000 ] - [ 0.0070943300000000, 0.0000000000000000, -0.0038995900000000 ] - [ -0.0013923100000000, 0.0000000000000000, -0.0017374500000000 ] - [ 0.0020144400000000, 0.0000000000000000, -0.0013315900000000 ] - [ -0.0027778200000000, 0.0014762400000000, -0.0009243400000000 ] - [ 0.0024812100000000, -0.0010906900000000, 0.0008666400000000 ] - [ -0.0027778200000000, -0.0014762400000000, -0.0009243400000000 ] - [ 0.0024812100000000, 0.0010906900000000, 0.0008666400000000 ] - [ -0.0044021000000000, 0.0000000000000000, 0.0011480600000000 ] - [ 0.0037411400000000, 0.0000000000000000, 0.0023374100000000 ] - [ -0.0022726400000000, 0.0000000000000000, 0.0012552100000000 ] - [ 0.0018343600000000, 0.0000000000000000, 0.0013204600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007207600000000, -0.0007658300000000, -0.0008720400000000 ] - [ 0.0002813600000000, 0.0001265100000000, 0.0002269800000000 ] - [ 0.0006608400000000, -0.0007553400000000, 0.0006848300000000 ] - [ 0.0011041700000000, 0.0001434200000000, -0.0004299900000000 ] - [ -0.0007027500000000, 0.0043233800000000, 0.0001058600000000 ] - [ -0.0006763900000000, 0.0059107200000000, 0.0000991200000000 ] - [ -0.0006903400000000, -0.0016407400000000, 0.0000995100000000 ] - [ -0.0006871400000000, -0.0047168800000000, 0.0000900400000000 ] - [ 0.0009068400000000, 0.0000680200000000, -0.0048042300000000 ] - [ 0.0008597000000000, -0.0000138500000000, -0.0000889100000000 ] - [ 0.0004714200000000, 0.0000982600000000, 0.0050417900000000 ] - [ 0.0005209000000000, -0.0000137600000000, 0.0002946000000000 ] - [ -0.0006184900000000, 0.0544794500000000, -0.0007308100000000 ] - [ -0.0006921900000000, 0.0010316400000000, -0.0001050900000000 ] - [ -0.0006881700000000, -0.0043708300000000, -0.0001247600000000 ] - [ -0.0006937000000000, -0.0008557700000000, -0.0001029200000000 ] - [ -0.0003423800000000, -0.0838971600000000, 0.0006129500000000 ] - [ -0.0000720200000000, -0.0005552900000000, 0.0001610600000000 ] - [ -0.0000925300000000, 0.0058400500000000, 0.0001600800000000 ] - [ -0.0000700200000000, 0.0005167800000000, 0.0001605900000000 ] - [ 0.0049040900000000, 0.0053646900000000, 0.0063243200000000 ] - [ -0.0001389300000000, 0.0000132700000000, 0.0000183500000000 ] - [ -0.0048180000000000, 0.0053954200000000, -0.0067301200000000 ] - [ 0.0002990300000000, 0.0000081400000000, -0.0003317200000000 ] - [ -0.0000690100000000, -0.0017799500000000, -0.0001637300000000 ] - [ -0.0000803600000000, -0.0017771400000000, -0.0001573900000000 ] - [ -0.0000740900000000, 0.0013966100000000, -0.0001556200000000 ] - [ -0.0000751000000000, 0.0013963200000000, -0.0001498700000000 ] - [ -0.0004160100000000, 0.0003370900000000, 0.0005293000000000 ] - [ 0.0008502100000000, -0.0000304300000000, -0.0004293400000000 ] - [ 0.0005582200000000, 0.0003274300000000, -0.0002284100000000 ] - [ -0.0006913000000000, -0.0000345400000000, 0.0007413100000000 ] - [ 0.0022654400000000, 0.0044636100000000, -0.0405927700000000 ] - [ 0.0000995600000000, -0.0009708300000000, 0.0000542700000000 ] - [ -0.0001596400000000, 0.0037276200000000, 0.0008983100000000 ] - [ 0.0005018200000000, 0.0001890600000000, 0.0000942800000000 ] - [ -0.0006022900000000, 0.0016633700000000, 0.0014315000000000 ] - [ -0.0004810100000000, -0.0000179400000000, -0.0001756700000000 ] - [ -0.0004871400000000, -0.0020095000000000, -0.0004763800000000 ] - [ 0.0000187900000000, -0.0007290600000000, -0.0000209600000000 ] - [ -0.0023048300000000, -0.0012828200000000, 0.0005018300000000 ] - [ 0.0044308300000000, -0.0027957100000000, 0.0016235500000000 ] - [ 0.0006929900000000, 0.0017459300000000, 0.0000103100000000 ] - [ -0.0034716300000000, 0.0045902300000000, -0.0019190300000000 ] - [ -0.0023968300000000, -0.0004898100000000, 0.0032644900000000 ] - [ -0.0004945100000000, -0.0005117800000000, -0.0000099100000000 ] - [ 0.0008481500000000, 0.0021566500000000, -0.0016123300000000 ] - [ -0.0004751400000000, 0.0007555100000000, 0.0000706200000000 ] - [ -0.0000392600000000, -0.0012408800000000, 0.0002847800000000 ] - [ -0.0005304200000000, 0.0000275800000000, -0.0001628700000000 ] - [ 0.0000753500000000, 0.0024055700000000, -0.0016294700000000 ] - [ -0.0000319600000000, 0.0007286800000000, -0.0000097000000000 ] - [ -0.0017528000000000, 0.0050285600000000, 0.0409490400000000 ] - [ 0.0004264800000000, -0.0002233400000000, 0.0001257000000000 ] - [ 0.0006611000000000, 0.0044967500000000, -0.0006865900000000 ] - [ 0.0000254700000000, 0.0009431000000000, 0.0000899100000000 ] - [ -0.0013613900000000, 0.0014097800000000, 0.0017667600000000 ] - [ -0.0000488000000000, 0.0000159000000000, 0.0001056800000000 ] - [ 0.0018894400000000, -0.0012547800000000, -0.0031111900000000 ] - [ -0.0000070800000000, -0.0012802800000000, 0.0001956700000000 ] - [ 0.0028419900000000, -0.0020155000000000, -0.0006825000000000 ] - [ -0.0039023200000000, -0.0035178900000000, -0.0017893500000000 ] - [ -0.0001763200000000, 0.0009893600000000, -0.0001852600000000 ] - [ 0.0040435000000000, 0.0038616600000000, 0.0017658900000000 ] - [ 0.0066853900000000, -0.0056007400000000, -0.0010472300000000 ] - [ -0.0008195600000000, -0.0003006300000000, 0.0006537700000000 ] - [ -0.0065630200000000, -0.0050178800000000, 0.0026543500000000 ] - [ 0.0007381100000000, -0.0002869000000000, 0.0009394200000000 ] - [ 0.0000500200000000, 0.0108891500000000, -0.0007873700000000 ] - [ 0.0000245800000000, 0.0031670100000000, -0.0008005100000000 ] - [ 0.0000473600000000, -0.0050515700000000, -0.0007928000000000 ] - [ 0.0000155700000000, -0.0025240300000000, -0.0007896100000000 ] - [ -0.0052010200000000, -0.0029586800000000, 0.0009052300000000 ] - [ 0.0014082700000000, -0.0001929900000000, -0.0000383000000000 ] - [ 0.0051149800000000, -0.0029003600000000, -0.0024803700000000 ] - [ -0.0014750000000000, -0.0001708600000000, -0.0015657200000000 ] - [ 0.0000499900000000, 0.0084033100000000, 0.0008431700000000 ] - [ 0.0000185500000000, 0.0011224500000000, 0.0007976700000000 ] - [ 0.0000353600000000, -0.0038873400000000, 0.0007969300000000 ] - [ 0.0000242300000000, -0.0011183900000000, 0.0007970100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003862700000000, -0.0025517000000000, -0.0029130200000000 ] - [ 0.0009404200000000, -0.0023940900000000, -0.0028008300000000 ] - [ 0.0003862700000000, 0.0025517000000000, -0.0029130200000000 ] - [ 0.0009404200000000, 0.0023940900000000, -0.0028008300000000 ] - [ 0.0006904000000000, 0.0000000000000000, 0.0026270000000000 ] - [ -0.0023966100000000, 0.0000000000000000, 0.0018237700000000 ] - [ -0.0005096800000000, 0.0000000000000000, 0.0007716300000000 ] - [ -0.0009825500000000, 0.0000000000000000, 0.0003744600000000 ] - [ 0.0006596000000000, -0.0013920500000000, -0.0039530200000000 ] - [ 0.0005625000000000, -0.0003060300000000, -0.0001725500000000 ] - [ 0.0006596000000000, 0.0013920500000000, -0.0039530200000000 ] - [ 0.0005625000000000, 0.0003060300000000, -0.0001725500000000 ] - [ -0.0112798500000000, 0.0000000000000000, 0.2683752100000000 ] - [ -0.0008723000000000, 0.0000000000000000, 0.0004715900000000 ] - [ -0.0007128800000000, 0.0000000000000000, 0.0025524400000000 ] - [ -0.0006545100000000, 0.0000000000000000, 0.0001236900000000 ] - [ 0.0010618700000000, 0.0000000000000000, -0.3927890100000000 ] - [ 0.0001544100000000, 0.0000000000000000, -0.0004585400000000 ] - [ -0.0005043600000000, 0.0000000000000000, -0.0019197500000000 ] - [ -0.0000158100000000, 0.0000000000000000, -0.0000702100000000 ] - [ 0.0007123400000000, 0.0065152700000000, 0.0019990100000000 ] - [ 0.0002403100000000, 0.0001751700000000, -0.0002090300000000 ] - [ 0.0007123400000000, -0.0065152700000000, 0.0019990100000000 ] - [ 0.0002403100000000, -0.0001751700000000, -0.0002090300000000 ] - [ -0.0028473400000000, 0.0000000000000000, -0.0005354800000000 ] - [ 0.0020302000000000, 0.0000000000000000, -0.0005497400000000 ] - [ -0.0009455800000000, 0.0000000000000000, -0.0001797000000000 ] - [ 0.0001055200000000, 0.0000000000000000, -0.0001825700000000 ] - [ 0.0012792100000000, -0.0003831900000000, 0.0030119900000000 ] - [ -0.0012542800000000, 0.0005825600000000, 0.0027305900000000 ] - [ 0.0012792100000000, 0.0003831900000000, 0.0030119900000000 ] - [ -0.0012542800000000, -0.0005825600000000, 0.0027305900000000 ] - [ -0.0037331300000000, -0.0358411800000000, 0.0497988400000000 ] - [ 0.0006425600000000, -0.0002499900000000, -0.0000729900000000 ] - [ 0.0008013600000000, 0.0013776900000000, -0.0008220100000000 ] - [ 0.0004757200000000, -0.0003197700000000, -0.0000949200000000 ] - [ -0.0005034600000000, 0.0006843700000000, 0.0023044600000000 ] - [ -0.0000613900000000, -0.0003044700000000, 0.0001633900000000 ] - [ -0.0021938600000000, -0.0016575400000000, 0.0061882100000000 ] - [ -0.0000085700000000, -0.0004848500000000, 0.0003403400000000 ] - [ -0.0000089400000000, -0.0006756800000000, -0.0038908800000000 ] - [ 0.0011276400000000, 0.0004568800000000, -0.0017631600000000 ] - [ -0.0000741600000000, 0.0002971800000000, -0.0012108600000000 ] - [ 0.0002118600000000, 0.0003631300000000, -0.0004448000000000 ] - [ -0.0035116300000000, 0.0039355800000000, 0.0047010800000000 ] - [ 0.0042205500000000, 0.0051042700000000, 0.0026075000000000 ] - [ -0.0002047900000000, -0.0001522200000000, 0.0002243000000000 ] - [ -0.0000391100000000, -0.0006058700000000, 0.0004198300000000 ] - [ -0.0021938600000000, 0.0016575400000000, 0.0061882100000000 ] - [ -0.0000085700000000, 0.0004848500000000, 0.0003403400000000 ] - [ -0.0005034600000000, -0.0006843700000000, 0.0023044600000000 ] - [ -0.0000613900000000, 0.0003044700000000, 0.0001633900000000 ] - [ -0.0037331300000000, 0.0358411800000000, 0.0497988400000000 ] - [ 0.0006425600000000, 0.0002499900000000, -0.0000729900000000 ] - [ 0.0008013600000000, -0.0013776900000000, -0.0008220100000000 ] - [ 0.0004757200000000, 0.0003197700000000, -0.0000949200000000 ] - [ -0.0002047900000000, 0.0001522200000000, 0.0002243000000000 ] - [ -0.0000391100000000, 0.0006058700000000, 0.0004198300000000 ] - [ -0.0035116300000000, -0.0039355800000000, 0.0047010800000000 ] - [ 0.0042205500000000, -0.0051042700000000, 0.0026075000000000 ] - [ -0.0000089400000000, 0.0006756800000000, -0.0038908800000000 ] - [ 0.0011276400000000, -0.0004568800000000, -0.0017631600000000 ] - [ -0.0000741600000000, -0.0002971800000000, -0.0012108600000000 ] - [ 0.0002118600000000, -0.0003631300000000, -0.0004448000000000 ] - [ 0.0010560400000000, -0.0015707600000000, 0.0143111600000000 ] - [ -0.0006048800000000, -0.0006770000000000, 0.0023837000000000 ] - [ 0.0010560400000000, 0.0015707600000000, 0.0143111600000000 ] - [ -0.0006048800000000, 0.0006770000000000, 0.0023837000000000 ] - [ 0.0030422200000000, 0.0000000000000000, 0.0061152800000000 ] - [ 0.0022957800000000, 0.0000000000000000, 0.0002882500000000 ] - [ -0.0003136000000000, 0.0000000000000000, 0.0001179400000000 ] - [ -0.0002272700000000, 0.0000000000000000, -0.0005115100000000 ] - [ 0.0087169000000000, 0.0053647600000000, -0.0045611300000000 ] - [ -0.0017792500000000, 0.0008305600000000, -0.0012624300000000 ] - [ 0.0087169000000000, -0.0053647600000000, -0.0045611300000000 ] - [ -0.0017792500000000, -0.0008305600000000, -0.0012624300000000 ] - [ -0.0032109500000000, 0.0000000000000000, -0.0173537500000000 ] - [ -0.0004523800000000, 0.0000000000000000, -0.0017898000000000 ] - [ 0.0003397200000000, 0.0000000000000000, -0.0011724500000000 ] - [ 0.0000939400000000, 0.0000000000000000, -0.0001543400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0010021400000000, 0.0025559900000000, 0.0026968700000000 ] - [ 0.0004467700000000, 0.0024015100000000, 0.0025920500000000 ] - [ 0.0010021400000000, -0.0025559900000000, 0.0026968700000000 ] - [ 0.0004467700000000, -0.0024015100000000, 0.0025920500000000 ] - [ -0.0020869000000000, 0.0000000000000000, -0.0023856900000000 ] - [ 0.0010216300000000, 0.0000000000000000, -0.0015568200000000 ] - [ -0.0008775000000000, 0.0000000000000000, -0.0005589300000000 ] - [ -0.0004086500000000, 0.0000000000000000, -0.0001518600000000 ] - [ 0.0007306100000000, 0.0014249300000000, 0.0041259000000000 ] - [ 0.0008258900000000, 0.0003056100000000, 0.0003756800000000 ] - [ 0.0007306100000000, -0.0014249300000000, 0.0041259000000000 ] - [ 0.0008258900000000, -0.0003056100000000, 0.0003756800000000 ] - [ 0.0085948100000000, 0.0000000000000000, -0.2481381600000000 ] - [ -0.0005122400000000, 0.0000000000000000, -0.0006721600000000 ] - [ -0.0006767800000000, 0.0000000000000000, -0.0027319700000000 ] - [ -0.0007297000000000, 0.0000000000000000, -0.0003246700000000 ] - [ 0.0005140900000000, 0.0000000000000000, 0.3713500800000000 ] - [ -0.0003383600000000, 0.0000000000000000, 0.0007663000000000 ] - [ 0.0003472400000000, 0.0000000000000000, 0.0022043900000000 ] - [ -0.0001662200000000, 0.0000000000000000, 0.0003695800000000 ] - [ -0.0005179700000000, -0.0065394800000000, -0.0022481400000000 ] - [ -0.0000636600000000, -0.0001739000000000, -0.0000912100000000 ] - [ -0.0005179700000000, 0.0065394800000000, -0.0022481400000000 ] - [ -0.0000636600000000, 0.0001739000000000, -0.0000912100000000 ] - [ 0.0026568600000000, 0.0000000000000000, 0.0002192600000000 ] - [ -0.0021868100000000, 0.0000000000000000, 0.0002105500000000 ] - [ 0.0007629100000000, 0.0000000000000000, -0.0001226600000000 ] - [ -0.0002790100000000, 0.0000000000000000, -0.0001311200000000 ] - [ -0.0010872500000000, 0.0003750100000000, -0.0026978800000000 ] - [ 0.0014225600000000, -0.0005850100000000, -0.0024200600000000 ] - [ -0.0010872500000000, -0.0003750100000000, -0.0026978800000000 ] - [ 0.0014225600000000, 0.0005850100000000, -0.0024200600000000 ] - [ 0.0041986800000000, 0.0344726300000000, -0.0489024600000000 ] - [ -0.0001329300000000, -0.0005120500000000, 0.0002519000000000 ] - [ -0.0002767000000000, -0.0021280800000000, 0.0009833900000000 ] - [ 0.0000345700000000, -0.0004440000000000, 0.0002753600000000 ] - [ -0.0000067400000000, -0.0014545500000000, -0.0024714500000000 ] - [ -0.0004549500000000, -0.0004520200000000, -0.0003410700000000 ] - [ 0.0016681100000000, 0.0009150000000000, -0.0063637200000000 ] - [ -0.0005095500000000, -0.0002777300000000, -0.0005195000000000 ] - [ 0.0005501500000000, 0.0014269000000000, 0.0037068100000000 ] - [ -0.0006576100000000, 0.0002980900000000, 0.0015531800000000 ] - [ 0.0005855000000000, 0.0004625200000000, 0.0010229800000000 ] - [ 0.0002829200000000, 0.0004083300000000, 0.0002539900000000 ] - [ 0.0030410200000000, -0.0032056800000000, -0.0045169800000000 ] - [ -0.0047495000000000, -0.0043614200000000, -0.0024365400000000 ] - [ -0.0003126800000000, 0.0009190900000000, -0.0000276500000000 ] - [ -0.0004754100000000, 0.0013760600000000, -0.0002346200000000 ] - [ 0.0016681100000000, -0.0009150000000000, -0.0063637200000000 ] - [ -0.0005095500000000, 0.0002777300000000, -0.0005195000000000 ] - [ -0.0000067400000000, 0.0014545500000000, -0.0024714500000000 ] - [ -0.0004549500000000, 0.0004520200000000, -0.0003410700000000 ] - [ 0.0041986800000000, -0.0344726300000000, -0.0489024600000000 ] - [ -0.0001329300000000, 0.0005120500000000, 0.0002519000000000 ] - [ -0.0002767000000000, 0.0021280800000000, 0.0009833900000000 ] - [ 0.0000345700000000, 0.0004440000000000, 0.0002753600000000 ] - [ -0.0003126800000000, -0.0009190900000000, -0.0000276500000000 ] - [ -0.0004754100000000, -0.0013760600000000, -0.0002346200000000 ] - [ 0.0030410200000000, 0.0032056800000000, -0.0045169800000000 ] - [ -0.0047495000000000, 0.0043614200000000, -0.0024365400000000 ] - [ 0.0005501500000000, -0.0014269000000000, 0.0037068100000000 ] - [ -0.0006576100000000, -0.0002980900000000, 0.0015531800000000 ] - [ 0.0005855000000000, -0.0004625200000000, 0.0010229800000000 ] - [ 0.0002829200000000, -0.0004083300000000, 0.0002539900000000 ] - [ -0.0011058000000000, 0.0014811600000000, -0.0127134700000000 ] - [ 0.0005475800000000, 0.0006742000000000, -0.0007993600000000 ] - [ -0.0011058000000000, -0.0014811600000000, -0.0127134700000000 ] - [ 0.0005475800000000, -0.0006742000000000, -0.0007993600000000 ] - [ -0.0034133500000000, 0.0000000000000000, -0.0078880900000000 ] - [ -0.0022145300000000, 0.0000000000000000, -0.0019161300000000 ] - [ 0.0003618700000000, 0.0000000000000000, -0.0017202600000000 ] - [ 0.0002945700000000, 0.0000000000000000, -0.0010798900000000 ] - [ -0.0087379400000000, -0.0053370400000000, 0.0029872400000000 ] - [ 0.0017278200000000, -0.0008290400000000, -0.0003068200000000 ] - [ -0.0087379400000000, 0.0053370400000000, 0.0029872400000000 ] - [ 0.0017278200000000, 0.0008290400000000, -0.0003068200000000 ] - [ 0.0031836500000000, 0.0000000000000000, 0.0189119300000000 ] - [ 0.0005173300000000, 0.0000000000000000, 0.0033849800000000 ] - [ -0.0003018100000000, 0.0000000000000000, 0.0027559900000000 ] - [ -0.0000143700000000, 0.0000000000000000, 0.0017364800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012118900000000, -0.0000992000000000, -0.0014691900000000 ] - [ 0.0009279300000000, -0.0002095000000000, 0.0030920700000000 ] - [ 0.0007232100000000, -0.0011473000000000, -0.0000387500000000 ] - [ 0.0006604400000000, 0.0000202800000000, 0.0001280900000000 ] - [ -0.0020533600000000, 0.0053634700000000, -0.0019055800000000 ] - [ -0.0030341900000000, -0.0054576100000000, 0.0019815200000000 ] - [ -0.0006844300000000, -0.0018955400000000, -0.0007860900000000 ] - [ -0.0005568700000000, 0.0010512900000000, -0.0004486500000000 ] - [ 0.0010464000000000, -0.0002603700000000, 0.0020211400000000 ] - [ 0.0002045600000000, 0.0001442300000000, 0.0001320000000000 ] - [ 0.0007588200000000, -0.0006599900000000, 0.0001290600000000 ] - [ 0.0005664500000000, -0.0002681500000000, 0.0001053600000000 ] - [ 0.0490313300000000, -0.0057732900000000, 0.0032747900000000 ] - [ -0.0018409600000000, 0.0000862700000000, -0.0002389800000000 ] - [ -0.0008003700000000, -0.0012340000000000, -0.0012282000000000 ] - [ -0.0010285100000000, -0.0001240800000000, -0.0001114700000000 ] - [ -0.0173656100000000, 0.0019085100000000, -0.0036595000000000 ] - [ 0.0015987600000000, -0.0001595700000000, 0.0005349200000000 ] - [ -0.0013115400000000, -0.0004167900000000, 0.0006897000000000 ] - [ 0.0008710800000000, 0.0002348000000000, 0.0003693600000000 ] - [ -0.0024982900000000, 0.0002318900000000, -0.0020743500000000 ] - [ 0.0015574400000000, -0.0002756500000000, 0.0000978500000000 ] - [ -0.0007198800000000, 0.0003287700000000, -0.0003909000000000 ] - [ 0.0009049100000000, 0.0002254800000000, 0.0000452600000000 ] - [ 0.0053713100000000, -0.0041303700000000, -0.0010335300000000 ] - [ 0.0040462300000000, 0.0025930300000000, 0.0001383800000000 ] - [ 0.0012905500000000, 0.0037289800000000, -0.0001161300000000 ] - [ -0.0002258000000000, -0.0004379800000000, 0.0001777300000000 ] - [ 0.0014311900000000, -0.0021461600000000, 0.0034459500000000 ] - [ 0.0050616600000000, -0.0002395000000000, -0.0043145600000000 ] - [ 0.0001740900000000, 0.0011018700000000, 0.0000997200000000 ] - [ 0.0001992100000000, -0.0002128800000000, -0.0000673900000000 ] - [ -0.0563746800000000, -0.0070036200000000, 0.0077442300000000 ] - [ 0.0025664600000000, -0.0002834300000000, 0.0000463800000000 ] - [ -0.0001697700000000, 0.0000293500000000, 0.0003752200000000 ] - [ 0.0011269200000000, -0.0000386300000000, 0.0000150300000000 ] - [ -0.0024340400000000, 0.0008781200000000, -0.0025001300000000 ] - [ 0.0009912200000000, -0.0007911300000000, -0.0000481900000000 ] - [ -0.0024432200000000, 0.0003512700000000, 0.0002526000000000 ] - [ 0.0009902500000000, -0.0003367700000000, -0.0002610600000000 ] - [ -0.0001699500000000, -0.0021544200000000, 0.0011354500000000 ] - [ -0.0001980500000000, 0.0027189500000000, -0.0010515700000000 ] - [ 0.0013054500000000, 0.0025701400000000, 0.0020423900000000 ] - [ 0.0013042200000000, -0.0012758400000000, 0.0001984400000000 ] - [ 0.0000917500000000, 0.0005906400000000, 0.0002571600000000 ] - [ -0.0003016700000000, -0.0004634300000000, -0.0007518800000000 ] - [ -0.0004832500000000, 0.0009524900000000, 0.0002820600000000 ] - [ -0.0000908000000000, 0.0004919500000000, -0.0000273400000000 ] - [ -0.0031115000000000, -0.0008535500000000, -0.0040924800000000 ] - [ 0.0013386700000000, 0.0004697000000000, -0.0001017800000000 ] - [ -0.0009098800000000, 0.0008194700000000, -0.0001547700000000 ] - [ 0.0005164300000000, 0.0007318300000000, -0.0002071600000000 ] - [ -0.0181478300000000, 0.0030449500000000, -0.0000749900000000 ] - [ 0.0016301900000000, 0.0001424800000000, 0.0001007300000000 ] - [ -0.0057616800000000, 0.0024201200000000, 0.0018236000000000 ] - [ 0.0017144200000000, 0.0001974900000000, -0.0001093700000000 ] - [ 0.0005316900000000, -0.0024892300000000, -0.0010439300000000 ] - [ -0.0001514100000000, 0.0004626900000000, -0.0007286800000000 ] - [ 0.0005227400000000, 0.0012745700000000, 0.0017214200000000 ] - [ -0.0001464800000000, -0.0005359100000000, -0.0000631800000000 ] - [ 0.0068115100000000, -0.0027290100000000, 0.0037134800000000 ] - [ 0.0069037900000000, 0.0013802500000000, -0.0030645100000000 ] - [ 0.0002230400000000, 0.0009419400000000, 0.0006002300000000 ] - [ 0.0002108000000000, -0.0007350100000000, -0.0001805100000000 ] - [ 0.0089063100000000, 0.0031614500000000, 0.0016978500000000 ] - [ -0.0047159300000000, -0.0008330200000000, -0.0002440400000000 ] - [ 0.0014037600000000, -0.0012312600000000, 0.0007498300000000 ] - [ -0.0020631000000000, 0.0001363600000000, 0.0004034200000000 ] - [ 0.0025809200000000, 0.0023543200000000, -0.0022852900000000 ] - [ -0.0029419000000000, -0.0010492300000000, 0.0007286700000000 ] - [ 0.0014974000000000, -0.0011969900000000, -0.0010819100000000 ] - [ -0.0018668300000000, 0.0006597600000000, -0.0007351000000000 ] - [ 0.0143958700000000, 0.0042390900000000, -0.0021642900000000 ] - [ -0.0058489900000000, 0.0027216200000000, -0.0020681900000000 ] - [ 0.0027265200000000, 0.0008657300000000, -0.0005574300000000 ] - [ -0.0021388900000000, -0.0017166000000000, -0.0009309700000000 ] - [ 0.0087919800000000, -0.0011606000000000, -0.0027045200000000 ] - [ -0.0044062600000000, 0.0011305900000000, 0.0019919900000000 ] - [ 0.0031339400000000, 0.0004048600000000, 0.0014177200000000 ] - [ -0.0028577900000000, -0.0011354500000000, 0.0013557500000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001729300000000, 0.0000904500000000, 0.0012497600000000 ] - [ 0.0004554100000000, 0.0002051500000000, -0.0033369600000000 ] - [ 0.0006615600000000, 0.0011612500000000, -0.0001731900000000 ] - [ 0.0007243400000000, -0.0000209700000000, -0.0003298500000000 ] - [ 0.0006689700000000, -0.0054272600000000, 0.0021326200000000 ] - [ 0.0016276800000000, 0.0054039300000000, -0.0017533600000000 ] - [ -0.0007028500000000, 0.0019248000000000, 0.0010114300000000 ] - [ -0.0008278100000000, -0.0010366800000000, 0.0006576300000000 ] - [ 0.0003385500000000, 0.0002417300000000, -0.0018375100000000 ] - [ 0.0011842600000000, -0.0001482300000000, 0.0000812400000000 ] - [ 0.0006251400000000, 0.0006669700000000, 0.0000617700000000 ] - [ 0.0008208400000000, 0.0002679700000000, 0.0001012500000000 ] - [ -0.0502512100000000, 0.0045335900000000, -0.0028041000000000 ] - [ 0.0004571900000000, -0.0001021600000000, 0.0000321300000000 ] - [ -0.0005843400000000, 0.0012664700000000, 0.0010041800000000 ] - [ -0.0003542600000000, 0.0001248700000000, -0.0000921400000000 ] - [ 0.0171829600000000, -0.0021090600000000, 0.0042735100000000 ] - [ -0.0017728400000000, 0.0001663000000000, -0.0002385800000000 ] - [ 0.0011513100000000, 0.0004035600000000, -0.0003882400000000 ] - [ -0.0010476000000000, -0.0002411100000000, -0.0000711900000000 ] - [ 0.0026789800000000, -0.0002140600000000, 0.0017820800000000 ] - [ -0.0013950400000000, 0.0002727800000000, -0.0003996600000000 ] - [ 0.0009071000000000, -0.0003481900000000, 0.0001081100000000 ] - [ -0.0007419400000000, -0.0002238100000000, -0.0003487500000000 ] - [ -0.0056172600000000, 0.0042011500000000, 0.0007489400000000 ] - [ -0.0041715400000000, -0.0025526400000000, -0.0004241700000000 ] - [ -0.0014726800000000, -0.0037857900000000, -0.0001836100000000 ] - [ 0.0000501100000000, 0.0004335800000000, -0.0004859700000000 ] - [ -0.0012603400000000, 0.0021393400000000, -0.0031058600000000 ] - [ -0.0049455300000000, 0.0002466900000000, 0.0046587900000000 ] - [ -0.0000177400000000, -0.0011075700000000, 0.0002072900000000 ] - [ -0.0000191000000000, 0.0002135100000000, 0.0003756600000000 ] - [ 0.0574496900000000, 0.0086460900000000, -0.0088888900000000 ] - [ -0.0020542800000000, -0.0004697600000000, 0.0001340100000000 ] - [ 0.0006913400000000, -0.0008158400000000, -0.0001965500000000 ] - [ -0.0006148500000000, -0.0007236700000000, 0.0001641300000000 ] - [ 0.0019412500000000, -0.0016357900000000, 0.0023620200000000 ] - [ -0.0015132300000000, 0.0000330500000000, -0.0001248000000000 ] - [ 0.0019325800000000, -0.0011068000000000, -0.0004350100000000 ] - [ -0.0015135500000000, -0.0004061500000000, 0.0000885300000000 ] - [ 0.0007127400000000, 0.0029292800000000, -0.0013236600000000 ] - [ 0.0006844500000000, -0.0019410300000000, 0.0008626400000000 ] - [ -0.0007954700000000, -0.0018426800000000, -0.0022478900000000 ] - [ -0.0007959400000000, 0.0020248100000000, -0.0003801200000000 ] - [ -0.0006204600000000, 0.0001732000000000, -0.0000795100000000 ] - [ -0.0002013600000000, 0.0012337900000000, 0.0009391800000000 ] - [ -0.0000435000000000, -0.0002129800000000, -0.0000968300000000 ] - [ -0.0004219200000000, 0.0002498200000000, 0.0002008200000000 ] - [ 0.0026238100000000, 0.0016323400000000, 0.0039429900000000 ] - [ -0.0018628500000000, 0.0002792900000000, -0.0000699200000000 ] - [ 0.0003961400000000, -0.0000839000000000, -0.0000196600000000 ] - [ -0.0010385000000000, 0.0000176400000000, 0.0000320100000000 ] - [ 0.0186535800000000, -0.0026792000000000, 0.0002907500000000 ] - [ -0.0011173700000000, 0.0006166500000000, 0.0000734200000000 ] - [ 0.0063177200000000, -0.0016549200000000, -0.0016572500000000 ] - [ -0.0012037700000000, 0.0005487200000000, 0.0002840000000000 ] - [ -0.0010510100000000, 0.0017413400000000, 0.0012309600000000 ] - [ -0.0003615800000000, -0.0012249200000000, 0.0009149300000000 ] - [ -0.0010596300000000, -0.0020324900000000, -0.0015419500000000 ] - [ -0.0003577500000000, -0.0002181700000000, 0.0002444200000000 ] - [ -0.0063932000000000, 0.0020119800000000, -0.0039605700000000 ] - [ -0.0063003200000000, -0.0021166000000000, 0.0028307200000000 ] - [ 0.0003022100000000, -0.0017177700000000, -0.0007833000000000 ] - [ 0.0002888900000000, -0.0000283700000000, -0.0000003300000000 ] - [ -0.0089183000000000, -0.0032794300000000, -0.0002175400000000 ] - [ 0.0046732900000000, 0.0008488100000000, 0.0018471200000000 ] - [ -0.0014166100000000, 0.0013152100000000, 0.0008028200000000 ] - [ 0.0019961000000000, -0.0001449200000000, 0.0011910800000000 ] - [ -0.0026230900000000, -0.0023841900000000, 0.0006641100000000 ] - [ 0.0030347700000000, 0.0010306300000000, -0.0023071900000000 ] - [ -0.0014483200000000, 0.0012209800000000, -0.0005049400000000 ] - [ 0.0019475300000000, -0.0006558000000000, -0.0008562800000000 ] - [ -0.0151338500000000, -0.0047928900000000, 0.0008854700000000 ] - [ 0.0057861100000000, -0.0026971900000000, 0.0004649800000000 ] - [ -0.0028908300000000, -0.0008225700000000, -0.0010074900000000 ] - [ 0.0021001900000000, 0.0017109600000000, -0.0006645700000000 ] - [ -0.0086736800000000, 0.0011602500000000, 0.0044213700000000 ] - [ 0.0044974400000000, -0.0011539800000000, -0.0004163300000000 ] - [ -0.0030776000000000, -0.0003880200000000, 0.0001735700000000 ] - [ 0.0029477400000000, 0.0011586300000000, 0.0002212800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005093400000000, 0.0027160400000000, 0.0014553400000000 ] - [ 0.0009408400000000, 0.0007113000000000, 0.0029887200000000 ] - [ 0.0007095800000000, -0.0020598900000000, -0.0003003200000000 ] - [ 0.0007642700000000, -0.0008951100000000, -0.0006792600000000 ] - [ 0.0003436400000000, 0.0042201700000000, 0.0008813900000000 ] - [ -0.0020716300000000, 0.0042936900000000, 0.0016400000000000 ] - [ -0.0010054000000000, -0.0031922100000000, -0.0004676900000000 ] - [ -0.0003283200000000, -0.0032221600000000, 0.0000320300000000 ] - [ 0.0005838500000000, 0.0015977300000000, 0.0003747300000000 ] - [ 0.0006804300000000, 0.0005505500000000, 0.0001835200000000 ] - [ 0.0007773500000000, -0.0024552700000000, 0.0008535800000000 ] - [ 0.0005705000000000, -0.0005185200000000, 0.0002272400000000 ] - [ -0.0017495700000000, 0.2047482500000000, -0.0882707600000000 ] - [ -0.0008014400000000, 0.0010253500000000, -0.0001294000000000 ] - [ -0.0003853900000000, -0.0089604800000000, -0.0034722900000000 ] - [ -0.0007424300000000, -0.0009744300000000, -0.0001217500000000 ] - [ -0.0019175300000000, 0.0046248000000000, -0.0350188200000000 ] - [ 0.0001677700000000, -0.0005971900000000, 0.0002930800000000 ] - [ -0.0001049600000000, 0.0041106000000000, 0.0018986400000000 ] - [ 0.0000102200000000, 0.0005672400000000, 0.0002189500000000 ] - [ 0.0019246100000000, -0.0016156500000000, 0.0011159500000000 ] - [ 0.0001628600000000, -0.0003516400000000, -0.0000568900000000 ] - [ -0.0013516100000000, 0.0020274300000000, -0.0012322800000000 ] - [ 0.0003135300000000, 0.0003553800000000, -0.0002393000000000 ] - [ -0.0018604000000000, -0.0031641200000000, -0.0000785100000000 ] - [ 0.0023278300000000, -0.0016596800000000, -0.0011987400000000 ] - [ 0.0007518500000000, 0.0042310700000000, -0.0001762100000000 ] - [ -0.0005577100000000, 0.0013681600000000, -0.0002427700000000 ] - [ -0.0026468800000000, -0.0008625500000000, -0.0034074300000000 ] - [ 0.0048649500000000, -0.0008934100000000, -0.0045616400000000 ] - [ 0.0011663200000000, 0.0017754600000000, 0.0006999000000000 ] - [ -0.0013805500000000, 0.0003842900000000, 0.0011561000000000 ] - [ -0.0073338700000000, -0.3208391800000000, 0.1274473000000000 ] - [ 0.0003505200000000, -0.0012963900000000, 0.0001162700000000 ] - [ 0.0006874700000000, 0.0094074400000000, -0.0001363600000000 ] - [ 0.0006001100000000, 0.0005225600000000, 0.0000685000000000 ] - [ -0.0009866700000000, 0.0006638900000000, -0.0024006600000000 ] - [ -0.0002949800000000, -0.0003589900000000, -0.0002786700000000 ] - [ -0.0015093100000000, 0.0006431300000000, 0.0013892200000000 ] - [ 0.0001521800000000, -0.0003580400000000, 0.0000173700000000 ] - [ -0.0020725500000000, -0.0013402200000000, -0.0001226500000000 ] - [ 0.0028086100000000, -0.0013411900000000, -0.0000902600000000 ] - [ 0.0019030700000000, 0.0028496400000000, 0.0018164200000000 ] - [ -0.0019412800000000, 0.0028431400000000, -0.0006710200000000 ] - [ -0.0000508800000000, -0.0038975400000000, 0.0013321700000000 ] - [ -0.0011062900000000, -0.0016401600000000, -0.0010464400000000 ] - [ 0.0003264400000000, 0.0032194100000000, -0.0007801200000000 ] - [ -0.0001395800000000, 0.0014552200000000, 0.0002789700000000 ] - [ -0.0014877800000000, -0.0042908200000000, -0.0031249900000000 ] - [ -0.0001669500000000, -0.0004617400000000, -0.0002461300000000 ] - [ 0.0001928400000000, 0.0030597300000000, -0.0000855000000000 ] - [ 0.0000974700000000, 0.0011663300000000, -0.0000226900000000 ] - [ -0.0026138900000000, 0.0728221900000000, -0.0040923300000000 ] - [ 0.0004979000000000, -0.0001171400000000, 0.0000159500000000 ] - [ -0.0017712000000000, 0.0214269500000000, 0.0027889000000000 ] - [ 0.0004342100000000, 0.0008828600000000, 0.0002032000000000 ] - [ -0.0019106900000000, 0.0011297700000000, 0.0024367200000000 ] - [ -0.0001013000000000, 0.0000903700000000, -0.0006172100000000 ] - [ 0.0018489000000000, 0.0011091500000000, 0.0006571100000000 ] - [ -0.0011012600000000, 0.0000914200000000, -0.0000922700000000 ] - [ 0.0020295300000000, -0.0045591900000000, 0.0018778900000000 ] - [ -0.0021282700000000, -0.0045634500000000, -0.0003557800000000 ] - [ -0.0000958500000000, 0.0022706500000000, -0.0001508500000000 ] - [ 0.0015924600000000, 0.0022779400000000, 0.0005137000000000 ] - [ 0.0025060600000000, 0.0085606500000000, -0.0053265800000000 ] - [ -0.0015828000000000, 0.0008704100000000, 0.0003311700000000 ] - [ -0.0050565600000000, -0.0100234700000000, 0.0070740100000000 ] - [ 0.0005386800000000, -0.0010833500000000, 0.0007436000000000 ] - [ 0.0069259000000000, 0.0044214700000000, 0.0024949200000000 ] - [ -0.0017961500000000, 0.0023434400000000, -0.0006127800000000 ] - [ -0.0002673900000000, -0.0035964900000000, -0.0015257700000000 ] - [ 0.0004124300000000, -0.0023020100000000, -0.0009940700000000 ] - [ 0.0012585200000000, 0.0093372800000000, 0.0004269200000000 ] - [ 0.0021730200000000, 0.0013082000000000, -0.0006524900000000 ] - [ 0.0100060800000000, -0.0079603300000000, -0.0041940300000000 ] - [ -0.0022823500000000, -0.0017531500000000, -0.0008969500000000 ] - [ -0.0005126300000000, 0.0150919300000000, -0.0025956200000000 ] - [ 0.0000232300000000, 0.0021858700000000, 0.0006802700000000 ] - [ 0.0012722500000000, -0.0059634200000000, 0.0027763300000000 ] - [ -0.0009932900000000, -0.0021899600000000, 0.0012601900000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008791300000000, -0.0027338300000000, -0.0016276500000000 ] - [ 0.0004411000000000, -0.0007204600000000, -0.0031910100000000 ] - [ 0.0006762500000000, 0.0020864200000000, 0.0000943600000000 ] - [ 0.0006199800000000, 0.0009051300000000, 0.0004785300000000 ] - [ -0.0017473300000000, -0.0041899100000000, -0.0006998000000000 ] - [ 0.0007082500000000, -0.0042461700000000, -0.0014576500000000 ] - [ -0.0003747500000000, 0.0031973900000000, 0.0006652100000000 ] - [ -0.0010637800000000, 0.0032214900000000, 0.0001604200000000 ] - [ 0.0008042800000000, -0.0016469500000000, -0.0001744400000000 ] - [ 0.0007071000000000, -0.0005584100000000, 0.0000125100000000 ] - [ 0.0006081100000000, 0.0024707000000000, -0.0006517400000000 ] - [ 0.0008159100000000, 0.0005302100000000, -0.0000254600000000 ] - [ 0.0001160300000000, -0.1927951700000000, 0.0797009700000000 ] - [ -0.0005830800000000, -0.0010265300000000, -0.0000768700000000 ] - [ -0.0010042600000000, 0.0089550800000000, 0.0033102200000000 ] - [ -0.0006430900000000, 0.0009678000000000, -0.0000810000000000 ] - [ 0.0017346300000000, -0.0048670200000000, 0.0352963800000000 ] - [ -0.0003367600000000, 0.0005951600000000, 0.0000255700000000 ] - [ -0.0000613200000000, -0.0041136200000000, -0.0016088500000000 ] - [ -0.0001770000000000, -0.0005663000000000, 0.0000911100000000 ] - [ -0.0017682500000000, 0.0016349800000000, -0.0014480800000000 ] - [ 0.0000076000000000, 0.0003539700000000, -0.0002501300000000 ] - [ 0.0015142300000000, -0.0020419100000000, 0.0009125400000000 ] - [ -0.0001453900000000, -0.0003588500000000, -0.0000902700000000 ] - [ 0.0017275800000000, 0.0031476700000000, -0.0002337100000000 ] - [ -0.0025317800000000, 0.0016366700000000, 0.0008984500000000 ] - [ -0.0009227400000000, -0.0042193500000000, -0.0001328200000000 ] - [ 0.0003971300000000, -0.0013674700000000, -0.0000728400000000 ] - [ 0.0028262500000000, 0.0008789300000000, 0.0037238400000000 ] - [ -0.0047250300000000, 0.0009010400000000, 0.0049016900000000 ] - [ -0.0009944500000000, -0.0017920800000000, -0.0003792400000000 ] - [ 0.0015339300000000, -0.0003907500000000, -0.0008281700000000 ] - [ 0.0083050100000000, 0.3074648000000000, -0.1188651600000000 ] - [ 0.0001638300000000, 0.0005507700000000, 0.0000553800000000 ] - [ -0.0001644700000000, -0.0101580400000000, 0.0003070700000000 ] - [ -0.0000828000000000, -0.0012683600000000, 0.0001026800000000 ] - [ 0.0004697300000000, -0.0013860000000000, 0.0022435400000000 ] - [ -0.0002251100000000, -0.0003844600000000, 0.0001063700000000 ] - [ 0.0010052100000000, -0.0014149600000000, -0.0015539700000000 ] - [ -0.0006717200000000, -0.0003891100000000, -0.0001865600000000 ] - [ 0.0025864700000000, 0.0020620400000000, -0.0000501600000000 ] - [ -0.0022788500000000, 0.0020655300000000, -0.0000755600000000 ] - [ -0.0013961700000000, -0.0021014300000000, -0.0019994900000000 ] - [ 0.0024709500000000, -0.0021008600000000, 0.0005044600000000 ] - [ -0.0004656800000000, 0.0046530400000000, -0.0011778500000000 ] - [ 0.0005941000000000, 0.0023920700000000, 0.0012206800000000 ] - [ -0.0008369500000000, -0.0024768600000000, 0.0009453700000000 ] - [ -0.0003818200000000, -0.0007202800000000, -0.0001110400000000 ] - [ 0.0009986900000000, 0.0050813600000000, 0.0029011000000000 ] - [ -0.0003546200000000, 0.0012147300000000, 0.0000703700000000 ] - [ -0.0007099800000000, -0.0023219400000000, -0.0000780600000000 ] - [ -0.0006151200000000, -0.0004336600000000, -0.0001427300000000 ] - [ 0.0031071500000000, -0.0704975000000000, 0.0041527100000000 ] - [ 0.0000193400000000, 0.0008576600000000, 0.0001557100000000 ] - [ 0.0023036400000000, -0.0210439500000000, -0.0026291400000000 ] - [ 0.0000798800000000, -0.0001264300000000, -0.0000287500000000 ] - [ 0.0013974000000000, -0.0018659700000000, -0.0022789300000000 ] - [ -0.0004188400000000, -0.0008319700000000, 0.0007912400000000 ] - [ -0.0023775400000000, -0.0018847600000000, -0.0005072500000000 ] - [ 0.0005853300000000, -0.0008392000000000, 0.0002639800000000 ] - [ -0.0014706800000000, 0.0038225700000000, -0.0020432500000000 ] - [ 0.0026137300000000, 0.0038203200000000, 0.0002125600000000 ] - [ 0.0006038400000000, -0.0030182300000000, -0.0000247000000000 ] - [ -0.0010674700000000, -0.0030189100000000, -0.0006818300000000 ] - [ -0.0024916100000000, -0.0087633300000000, 0.0067132200000000 ] - [ 0.0015250600000000, -0.0008859200000000, 0.0012599300000000 ] - [ 0.0049504600000000, 0.0100406300000000, -0.0053970400000000 ] - [ -0.0005927400000000, 0.0010936000000000, 0.0008482200000000 ] - [ -0.0068970300000000, -0.0044131300000000, -0.0041007500000000 ] - [ 0.0018701100000000, -0.0023410400000000, -0.0009822100000000 ] - [ 0.0003390400000000, 0.0035945900000000, -0.0000518800000000 ] - [ -0.0003665600000000, 0.0022981200000000, -0.0005911000000000 ] - [ -0.0017296900000000, -0.0096148500000000, -0.0019154700000000 ] - [ -0.0022239200000000, -0.0013390800000000, -0.0009403500000000 ] - [ -0.0099819900000000, 0.0079566100000000, 0.0025559500000000 ] - [ 0.0022118000000000, 0.0017770600000000, -0.0007053000000000 ] - [ 0.0006763700000000, -0.0148962200000000, 0.0044226200000000 ] - [ 0.0000422900000000, -0.0021941800000000, 0.0009298500000000 ] - [ -0.0012275700000000, 0.0059511200000000, -0.0012171200000000 ] - [ 0.0010710300000000, 0.0021861700000000, 0.0003305900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006661100000000, 0.0012605800000000, -0.0048546500000000 ] - [ 0.0007696500000000, -0.0001955000000000, -0.0021792400000000 ] - [ 0.0006142300000000, -0.0013423900000000, -0.0006968000000000 ] - [ 0.0008172200000000, 0.0003506900000000, -0.0006925500000000 ] - [ -0.0008260300000000, 0.0006040000000000, 0.0043093600000000 ] - [ -0.0003391700000000, 0.0012993300000000, 0.0055168700000000 ] - [ -0.0006914900000000, 0.0006698300000000, 0.0010470300000000 ] - [ -0.0009578300000000, -0.0009831100000000, 0.0015171200000000 ] - [ 0.0005262100000000, 0.0041406500000000, -0.0061501000000000 ] - [ 0.0007020900000000, 0.0001760000000000, -0.0005268600000000 ] - [ 0.0006618700000000, -0.0012086000000000, -0.0027446900000000 ] - [ 0.0005881500000000, -0.0001701200000000, -0.0001755700000000 ] - [ -0.0002709700000000, -0.0829061000000000, 0.1046785600000000 ] - [ -0.0006343300000000, 0.0000710100000000, 0.0004507200000000 ] - [ -0.0009739900000000, 0.0004515200000000, 0.0017226800000000 ] - [ -0.0004731300000000, 0.0000508100000000, 0.0001981500000000 ] - [ 0.0023501400000000, -0.0403783500000000, 0.0491232900000000 ] - [ -0.0000955500000000, -0.0000368800000000, -0.0000011300000000 ] - [ 0.0010491700000000, 0.0007884000000000, -0.0007327600000000 ] - [ -0.0003380400000000, 0.0000028000000000, -0.0000248100000000 ] - [ 0.0029952000000000, 0.0003737800000000, 0.0061272100000000 ] - [ -0.0001292300000000, -0.0000707900000000, 0.0002713300000000 ] - [ 0.0011057700000000, -0.0015237300000000, 0.0022365400000000 ] - [ 0.0001408500000000, 0.0000834700000000, 0.0000932700000000 ] - [ -0.0033327700000000, 0.0017070200000000, -0.0018283600000000 ] - [ 0.0038232300000000, 0.0005921700000000, -0.0039836000000000 ] - [ -0.0006547800000000, -0.0018437400000000, -0.0005087200000000 ] - [ 0.0001556200000000, 0.0000968800000000, -0.0012782300000000 ] - [ 0.0040745800000000, -0.0032074700000000, 0.0047796700000000 ] - [ -0.0021283100000000, 0.0001015500000000, 0.0026787600000000 ] - [ 0.0008216200000000, 0.0017000900000000, 0.0002781300000000 ] - [ 0.0000489500000000, 0.0000165400000000, 0.0004785300000000 ] - [ 0.0083644900000000, 0.1204941500000000, -0.1664706400000000 ] - [ 0.0002167300000000, -0.0003501000000000, -0.0003548900000000 ] - [ 0.0005391700000000, -0.0006144500000000, -0.0007051000000000 ] - [ 0.0001854000000000, -0.0003989400000000, -0.0001128300000000 ] - [ 0.0000811100000000, -0.0018609900000000, 0.0023083100000000 ] - [ -0.0004302900000000, -0.0004840400000000, 0.0002027600000000 ] - [ -0.0027060800000000, 0.0019565200000000, 0.0023114400000000 ] - [ -0.0002185900000000, -0.0001900300000000, 0.0002030300000000 ] - [ 0.0012215100000000, 0.0003732000000000, -0.0015082300000000 ] - [ -0.0009772000000000, 0.0003458900000000, -0.0015128300000000 ] - [ -0.0000283100000000, -0.0002037200000000, -0.0016643500000000 ] - [ -0.0018818200000000, 0.0022892400000000, -0.0016589100000000 ] - [ -0.0004200400000000, -0.0008776100000000, 0.0049356900000000 ] - [ 0.0005828800000000, 0.0015120400000000, 0.0013987900000000 ] - [ -0.0004493200000000, 0.0012511400000000, 0.0008656000000000 ] - [ -0.0001446200000000, 0.0001840400000000, 0.0003081500000000 ] - [ -0.0043155200000000, -0.0026595300000000, 0.0101773800000000 ] - [ -0.0002709900000000, 0.0002268100000000, 0.0002838100000000 ] - [ -0.0003273500000000, 0.0003789000000000, 0.0006324600000000 ] - [ -0.0003764900000000, 0.0004397700000000, 0.0000985500000000 ] - [ 0.0000780600000000, 0.0042260700000000, -0.0170674000000000 ] - [ 0.0002729800000000, 0.0004520500000000, -0.0002402400000000 ] - [ 0.0019843000000000, -0.0022945000000000, -0.0044558700000000 ] - [ 0.0000630900000000, 0.0002664700000000, -0.0001992300000000 ] - [ -0.0018886400000000, 0.0001900000000000, 0.0054414700000000 ] - [ -0.0001054700000000, -0.0005585500000000, 0.0007736800000000 ] - [ 0.0008950300000000, 0.0020019500000000, 0.0054724800000000 ] - [ 0.0005608000000000, -0.0010808000000000, 0.0007703300000000 ] - [ 0.0032194600000000, -0.0000979700000000, -0.0022555800000000 ] - [ -0.0035884300000000, -0.0023424400000000, -0.0022571000000000 ] - [ 0.0003495000000000, -0.0009790100000000, -0.0005892800000000 ] - [ -0.0004339100000000, -0.0003229600000000, -0.0005933100000000 ] - [ 0.0004978500000000, -0.0047350700000000, 0.0082383000000000 ] - [ -0.0000012000000000, -0.0006584000000000, 0.0009194600000000 ] - [ 0.0031280200000000, 0.0058931500000000, 0.0013331600000000 ] - [ -0.0002639300000000, 0.0003227800000000, 0.0009608300000000 ] - [ -0.0088851300000000, -0.0009633000000000, -0.0090110300000000 ] - [ 0.0006799500000000, 0.0007019400000000, -0.0026492200000000 ] - [ -0.0010745700000000, 0.0002837400000000, -0.0015014300000000 ] - [ 0.0008724800000000, -0.0005833800000000, -0.0015022600000000 ] - [ -0.0014221000000000, 0.0007002100000000, 0.0061200800000000 ] - [ -0.0013414400000000, 0.0007864800000000, 0.0013830200000000 ] - [ -0.0005985600000000, -0.0002624500000000, 0.0003568100000000 ] - [ -0.0003314100000000, -0.0007212600000000, 0.0001760800000000 ] - [ -0.0026046700000000, -0.0037545200000000, 0.0005003700000000 ] - [ 0.0008791200000000, -0.0005399100000000, 0.0001062600000000 ] - [ -0.0004204400000000, 0.0010285500000000, 0.0004371800000000 ] - [ 0.0007695100000000, 0.0005584700000000, 0.0004651100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007180900000000, -0.0012560800000000, 0.0046425600000000 ] - [ 0.0006215100000000, 0.0001960200000000, 0.0019814500000000 ] - [ 0.0007688300000000, 0.0013100300000000, 0.0004969400000000 ] - [ 0.0005693900000000, -0.0003512500000000, 0.0005051500000000 ] - [ -0.0005867500000000, -0.0005939100000000, -0.0041046200000000 ] - [ -0.0010126800000000, -0.0012903000000000, -0.0052945100000000 ] - [ -0.0006948900000000, -0.0006646500000000, -0.0008401500000000 ] - [ -0.0004217100000000, 0.0009892900000000, -0.0013134200000000 ] - [ 0.0008573000000000, -0.0040869900000000, 0.0063409800000000 ] - [ 0.0006784200000000, -0.0001819800000000, 0.0007439200000000 ] - [ 0.0007229200000000, 0.0011833400000000, 0.0029476200000000 ] - [ 0.0007945700000000, 0.0001821400000000, 0.0003829400000000 ] - [ -0.0011550600000000, 0.0871823600000000, -0.1060360500000000 ] - [ -0.0007508500000000, -0.0000672700000000, -0.0006737800000000 ] - [ -0.0004131400000000, -0.0004505000000000, -0.0019752800000000 ] - [ -0.0009133000000000, -0.0000469500000000, -0.0004010700000000 ] - [ -0.0024986800000000, 0.0411706500000000, -0.0495849900000000 ] - [ -0.0000637900000000, 0.0000378600000000, 0.0003058100000000 ] - [ -0.0012209700000000, -0.0007939000000000, 0.0010577700000000 ] - [ 0.0001744200000000, -0.0000020500000000, 0.0003410500000000 ] - [ -0.0028363800000000, -0.0003873500000000, -0.0064184000000000 ] - [ 0.0003018500000000, 0.0000705500000000, -0.0005671900000000 ] - [ -0.0009413700000000, 0.0015365900000000, -0.0025367900000000 ] - [ 0.0000310200000000, -0.0000803500000000, -0.0004007400000000 ] - [ 0.0031778300000000, -0.0017049900000000, 0.0014981200000000 ] - [ -0.0039672100000000, -0.0005928300000000, 0.0036242600000000 ] - [ 0.0004943300000000, 0.0018401600000000, 0.0001990400000000 ] - [ -0.0003245800000000, -0.0000998700000000, 0.0009628500000000 ] - [ -0.0038561800000000, 0.0031653600000000, -0.0044426000000000 ] - [ 0.0023126800000000, -0.0001035800000000, -0.0023858200000000 ] - [ -0.0006492700000000, -0.0016757100000000, 0.0000164800000000 ] - [ 0.0001292000000000, -0.0000168500000000, -0.0001751900000000 ] - [ -0.0082638800000000, -0.1256685300000000, 0.1684540700000000 ] - [ 0.0003047800000000, -0.0003930000000000, 0.0005243400000000 ] - [ -0.0000281300000000, -0.0001553700000000, 0.0008927700000000 ] - [ 0.0003340600000000, -0.0003509100000000, 0.0002892500000000 ] - [ -0.0006045400000000, 0.0010902900000000, -0.0024929200000000 ] - [ -0.0000819500000000, -0.0002716600000000, -0.0003798200000000 ] - [ 0.0021549600000000, -0.0026745000000000, -0.0024907100000000 ] - [ -0.0002924600000000, -0.0005535400000000, -0.0003783700000000 ] - [ -0.0006931900000000, 0.0003724400000000, 0.0013448200000000 ] - [ 0.0014833300000000, 0.0004030600000000, 0.0013411200000000 ] - [ 0.0005489800000000, 0.0009583100000000, 0.0014889300000000 ] - [ 0.0024092600000000, -0.0015483200000000, 0.0014957000000000 ] - [ -0.0000860800000000, 0.0016105800000000, -0.0047404500000000 ] - [ -0.0011080100000000, -0.0007628000000000, -0.0012223500000000 ] - [ -0.0000713500000000, -0.0004904000000000, -0.0006840700000000 ] - [ -0.0003737700000000, 0.0005651700000000, -0.0001347100000000 ] - [ 0.0037211300000000, 0.0033576900000000, -0.0102309300000000 ] - [ -0.0002406600000000, 0.0005264600000000, -0.0004624800000000 ] - [ -0.0001940600000000, 0.0003753100000000, -0.0008161500000000 ] - [ -0.0001372000000000, 0.0003146200000000, -0.0002779600000000 ] - [ 0.0004452000000000, -0.0040309900000000, 0.0172475500000000 ] - [ 0.0002481800000000, 0.0002973800000000, 0.0004131200000000 ] - [ -0.0014955000000000, 0.0031104600000000, 0.0046268300000000 ] - [ 0.0004567900000000, 0.0004869000000000, 0.0003744900000000 ] - [ 0.0013730900000000, -0.0009654300000000, -0.0052750700000000 ] - [ -0.0004131600000000, -0.0001987200000000, -0.0005948500000000 ] - [ -0.0013818100000000, -0.0027048200000000, -0.0052448900000000 ] - [ -0.0010836900000000, 0.0003395800000000, -0.0005964300000000 ] - [ -0.0026733500000000, -0.0006548700000000, 0.0020938500000000 ] - [ 0.0040838000000000, 0.0015922900000000, 0.0020967900000000 ] - [ 0.0001700500000000, 0.0002269100000000, 0.0004219500000000 ] - [ 0.0009496400000000, -0.0004337700000000, 0.0004183800000000 ] - [ -0.0002199600000000, 0.0043702600000000, -0.0072286900000000 ] - [ -0.0000724700000000, 0.0006525900000000, 0.0006589500000000 ] - [ -0.0031628100000000, -0.0058736500000000, 0.0001632700000000 ] - [ 0.0001911500000000, -0.0003257700000000, 0.0006174500000000 ] - [ 0.0089827300000000, 0.0009624500000000, 0.0073855700000000 ] - [ -0.0006456400000000, -0.0007068900000000, 0.0010425900000000 ] - [ 0.0011343600000000, -0.0002778600000000, -0.0000972600000000 ] - [ -0.0008332900000000, 0.0005885200000000, -0.0000910900000000 ] - [ 0.0012793900000000, -0.0007570300000000, -0.0076593600000000 ] - [ 0.0012737400000000, -0.0007955700000000, -0.0029583600000000 ] - [ 0.0004726400000000, 0.0003035500000000, -0.0018980300000000 ] - [ 0.0002769600000000, 0.0007246800000000, -0.0017595000000000 ] - [ 0.0028705800000000, 0.0039820500000000, 0.0016272100000000 ] - [ -0.0008281400000000, 0.0005400700000000, 0.0014920100000000 ] - [ 0.0004961000000000, -0.0010128300000000, 0.0011784400000000 ] - [ -0.0007213300000000, -0.0005614000000000, 0.0011286500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016976500000000, 0.0000000000000000, -0.0108638900000000 ] - [ 0.0029110400000000, 0.0000000000000000, 0.0008167400000000 ] - [ 0.0003769800000000, 0.0000000000000000, -0.0003687400000000 ] - [ 0.0009867800000000, 0.0000000000000000, 0.0005686200000000 ] - [ 0.0002203200000000, -0.0032503400000000, -0.0016382400000000 ] - [ -0.0004378400000000, 0.0199928900000000, 0.0115833600000000 ] - [ 0.0002203200000000, 0.0032503400000000, -0.0016382400000000 ] - [ -0.0004378400000000, -0.0199928900000000, 0.0115833600000000 ] - [ 0.0020021600000000, 0.0000000000000000, 0.0294306800000000 ] - [ 0.0017786300000000, 0.0000000000000000, -0.0035702800000000 ] - [ 0.0004223600000000, 0.0000000000000000, 0.0009177900000000 ] - [ 0.0009059400000000, 0.0000000000000000, 0.0001560100000000 ] - [ -0.0024161000000000, -0.0117918700000000, -0.0056941500000000 ] - [ 0.0013005600000000, 0.0017936900000000, 0.0003993000000000 ] - [ -0.0024161000000000, 0.0117918700000000, -0.0056941500000000 ] - [ 0.0013005600000000, -0.0017936900000000, 0.0003993000000000 ] - [ 0.0069412800000000, 0.0066960200000000, 0.0012240700000000 ] - [ -0.0039011100000000, -0.0007824700000000, -0.0004106700000000 ] - [ 0.0069412800000000, -0.0066960200000000, 0.0012240700000000 ] - [ -0.0039011100000000, 0.0007824700000000, -0.0004106700000000 ] - [ 0.0194222200000000, 0.0000000000000000, 0.0026594900000000 ] - [ -0.0070041600000000, 0.0000000000000000, 0.0021392800000000 ] - [ 0.0014887000000000, 0.0000000000000000, -0.0005008700000000 ] - [ -0.0018872500000000, 0.0000000000000000, -0.0004172600000000 ] - [ -0.0025892800000000, 0.0014357900000000, 0.0015920900000000 ] - [ 0.0026162000000000, -0.0051672000000000, -0.0088980900000000 ] - [ -0.0025892800000000, -0.0014357900000000, 0.0015920900000000 ] - [ 0.0026162000000000, 0.0051672000000000, -0.0088980900000000 ] - [ 0.0045490100000000, 0.0000000000000000, 0.0033322300000000 ] - [ -0.0036201300000000, 0.0000000000000000, 0.0006465400000000 ] - [ 0.0023916000000000, 0.0000000000000000, -0.0001600800000000 ] - [ -0.0017174100000000, 0.0000000000000000, 0.0001157400000000 ] - [ 0.0091332900000000, 0.0021904000000000, 0.0005407500000000 ] - [ -0.0044411100000000, -0.0019236200000000, 0.0001220300000000 ] - [ 0.0016688400000000, -0.0053873500000000, 0.0032459100000000 ] - [ -0.0017716000000000, 0.0002025700000000, -0.0001403800000000 ] - [ 0.0023388800000000, -0.0072536800000000, -0.0089795700000000 ] - [ -0.0032395100000000, 0.0014700700000000, 0.0005850400000000 ] - [ 0.0012080800000000, -0.0000564300000000, -0.0011817900000000 ] - [ -0.0021620100000000, -0.0007531600000000, 0.0007733000000000 ] - [ -0.0018697300000000, 0.0026013600000000, 0.0002223800000000 ] - [ 0.0030675800000000, -0.0096530800000000, 0.0004523300000000 ] - [ -0.0055505000000000, -0.0018117900000000, 0.0012140400000000 ] - [ 0.0154459000000000, -0.0014557200000000, 0.0014468000000000 ] - [ 0.0085231400000000, -0.0001875000000000, 0.0027581100000000 ] - [ -0.0047101000000000, 0.0003530300000000, -0.0007640100000000 ] - [ 0.0028617300000000, 0.0016186300000000, 0.0005508900000000 ] - [ -0.0031626700000000, -0.0006677000000000, -0.0006552400000000 ] - [ 0.0023388800000000, 0.0072536800000000, -0.0089795700000000 ] - [ -0.0032395100000000, -0.0014700700000000, 0.0005850400000000 ] - [ 0.0012080800000000, 0.0000564300000000, -0.0011817900000000 ] - [ -0.0021620100000000, 0.0007531600000000, 0.0007733000000000 ] - [ 0.0016688400000000, 0.0053873500000000, 0.0032459100000000 ] - [ -0.0017716000000000, -0.0002025700000000, -0.0001403800000000 ] - [ 0.0091332900000000, -0.0021904000000000, 0.0005407500000000 ] - [ -0.0044411100000000, 0.0019236200000000, 0.0001220300000000 ] - [ 0.0085231400000000, 0.0001875000000000, 0.0027581100000000 ] - [ -0.0047101000000000, -0.0003530300000000, -0.0007640100000000 ] - [ 0.0028617300000000, -0.0016186300000000, 0.0005508900000000 ] - [ -0.0031626700000000, 0.0006677000000000, -0.0006552400000000 ] - [ -0.0055505000000000, 0.0018117900000000, 0.0012140400000000 ] - [ 0.0154459000000000, 0.0014557200000000, 0.0014468000000000 ] - [ -0.0018697300000000, -0.0026013600000000, 0.0002223800000000 ] - [ 0.0030675800000000, 0.0096530800000000, 0.0004523300000000 ] - [ -0.1208026800000000, 0.0000000000000000, -0.0141154600000000 ] - [ 0.0141868100000000, 0.0000000000000000, 0.0006670900000000 ] - [ -0.0126552800000000, 0.0000000000000000, 0.0009009700000000 ] - [ 0.0068811800000000, 0.0000000000000000, 0.0004992800000000 ] - [ 0.0105444200000000, -0.0133732100000000, 0.0033192600000000 ] - [ 0.0081682000000000, 0.0121394000000000, -0.0096148400000000 ] - [ 0.0105444200000000, 0.0133732100000000, 0.0033192600000000 ] - [ 0.0081682000000000, -0.0121394000000000, -0.0096148400000000 ] - [ 0.0122073700000000, 0.0000000000000000, -0.0102689300000000 ] - [ 0.0122010700000000, 0.0000000000000000, 0.0155058600000000 ] - [ 0.0018120200000000, 0.0000000000000000, -0.0018329800000000 ] - [ 0.0017766700000000, 0.0000000000000000, 0.0013820500000000 ] - [ -0.0141261600000000, -0.0000018800000000, -0.0024234300000000 ] - [ 0.0078813000000000, 0.0001090400000000, 0.0015507900000000 ] - [ -0.0141261600000000, 0.0000018800000000, -0.0024234300000000 ] - [ 0.0078813000000000, -0.0001090400000000, 0.0015507900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030233000000000, 0.0000000000000000, 0.0107364500000000 ] - [ -0.0015324300000000, 0.0000000000000000, -0.0010499100000000 ] - [ 0.0010019900000000, 0.0000000000000000, 0.0001636600000000 ] - [ 0.0003943600000000, 0.0000000000000000, -0.0007838800000000 ] - [ -0.0015953200000000, 0.0032865300000000, 0.0018871900000000 ] - [ -0.0009067900000000, -0.0198804500000000, -0.0112763200000000 ] - [ -0.0015953200000000, -0.0032865300000000, 0.0018871900000000 ] - [ -0.0009067900000000, 0.0198804500000000, -0.0112763200000000 ] - [ -0.0006626800000000, 0.0000000000000000, -0.0294422800000000 ] - [ -0.0004103400000000, 0.0000000000000000, 0.0037386700000000 ] - [ 0.0009588800000000, 0.0000000000000000, -0.0006868100000000 ] - [ 0.0004710300000000, 0.0000000000000000, 0.0000685900000000 ] - [ 0.0010788700000000, 0.0117235400000000, 0.0054457000000000 ] - [ -0.0026923500000000, -0.0017748700000000, -0.0006102100000000 ] - [ 0.0010788700000000, -0.0117235400000000, 0.0054457000000000 ] - [ -0.0026923500000000, 0.0017748700000000, -0.0006102100000000 ] - [ -0.0072376100000000, -0.0065495100000000, -0.0009363400000000 ] - [ 0.0037442900000000, 0.0007704500000000, 0.0007294400000000 ] - [ -0.0072376100000000, 0.0065495100000000, -0.0009363400000000 ] - [ 0.0037442900000000, -0.0007704500000000, 0.0007294400000000 ] - [ -0.0204693100000000, 0.0000000000000000, -0.0038058400000000 ] - [ 0.0071036800000000, 0.0000000000000000, -0.0023821600000000 ] - [ -0.0013582200000000, 0.0000000000000000, 0.0001790400000000 ] - [ 0.0020434400000000, 0.0000000000000000, 0.0000992700000000 ] - [ 0.0024161400000000, -0.0014457300000000, -0.0019108400000000 ] - [ -0.0027653000000000, 0.0051443200000000, 0.0085531300000000 ] - [ 0.0024161400000000, 0.0014457300000000, -0.0019108400000000 ] - [ -0.0027653000000000, -0.0051443200000000, 0.0085531300000000 ] - [ -0.0043710200000000, 0.0000000000000000, -0.0030614500000000 ] - [ 0.0037630800000000, 0.0000000000000000, -0.0003285300000000 ] - [ -0.0022258700000000, 0.0000000000000000, 0.0004724700000000 ] - [ 0.0018592600000000, 0.0000000000000000, 0.0002188800000000 ] - [ -0.0086932600000000, -0.0028131100000000, -0.0001852200000000 ] - [ 0.0049497600000000, 0.0011750900000000, 0.0000470700000000 ] - [ -0.0011550900000000, 0.0046098800000000, -0.0030523000000000 ] - [ 0.0022864300000000, -0.0009230100000000, 0.0003073600000000 ] - [ -0.0028710100000000, 0.0065558700000000, 0.0088864600000000 ] - [ 0.0027265000000000, -0.0021883200000000, -0.0007400600000000 ] - [ -0.0017433500000000, -0.0006760400000000, 0.0010220300000000 ] - [ 0.0016425800000000, 0.0000249200000000, -0.0009311600000000 ] - [ 0.0023700300000000, -0.0018869500000000, -0.0003883900000000 ] - [ -0.0025493200000000, 0.0103353900000000, -0.0006171400000000 ] - [ 0.0060865100000000, 0.0025873200000000, -0.0014037400000000 ] - [ -0.0140978100000000, 0.0015503200000000, -0.0012607300000000 ] - [ -0.0089529400000000, 0.0010136200000000, -0.0027240700000000 ] - [ 0.0041823700000000, 0.0003760200000000, 0.0009429100000000 ] - [ -0.0033654700000000, -0.0008910400000000, -0.0003777400000000 ] - [ 0.0026360100000000, 0.0014003800000000, 0.0008270000000000 ] - [ -0.0028710100000000, -0.0065558700000000, 0.0088864600000000 ] - [ 0.0027265000000000, 0.0021883200000000, -0.0007400600000000 ] - [ -0.0017433500000000, 0.0006760400000000, 0.0010220300000000 ] - [ 0.0016425800000000, -0.0000249200000000, -0.0009311600000000 ] - [ -0.0011550900000000, -0.0046098800000000, -0.0030523000000000 ] - [ 0.0022864300000000, 0.0009230100000000, 0.0003073600000000 ] - [ -0.0086932600000000, 0.0028131100000000, -0.0001852200000000 ] - [ 0.0049497600000000, -0.0011750900000000, 0.0000470700000000 ] - [ -0.0089529400000000, -0.0010136200000000, -0.0027240700000000 ] - [ 0.0041823700000000, -0.0003760200000000, 0.0009429100000000 ] - [ -0.0033654700000000, 0.0008910400000000, -0.0003777400000000 ] - [ 0.0026360100000000, -0.0014003800000000, 0.0008270000000000 ] - [ 0.0060865100000000, -0.0025873200000000, -0.0014037400000000 ] - [ -0.0140978100000000, -0.0015503200000000, -0.0012607300000000 ] - [ 0.0023700300000000, 0.0018869500000000, -0.0003883900000000 ] - [ -0.0025493200000000, -0.0103353900000000, -0.0006171400000000 ] - [ 0.1207170200000000, 0.0000000000000000, 0.0154392700000000 ] - [ -0.0142500000000000, 0.0000000000000000, 0.0009222600000000 ] - [ 0.0125334000000000, 0.0000000000000000, 0.0006886600000000 ] - [ -0.0069384700000000, 0.0000000000000000, 0.0010811000000000 ] - [ -0.0104685200000000, 0.0135002400000000, -0.0049157200000000 ] - [ -0.0081288000000000, -0.0120532900000000, 0.0079521800000000 ] - [ -0.0104685200000000, -0.0135002400000000, -0.0049157200000000 ] - [ -0.0081288000000000, 0.0120532900000000, 0.0079521800000000 ] - [ -0.0122386400000000, 0.0000000000000000, 0.0087639600000000 ] - [ -0.0122536200000000, 0.0000000000000000, -0.0169477500000000 ] - [ -0.0018278600000000, 0.0000000000000000, 0.0002404200000000 ] - [ -0.0018711900000000, 0.0000000000000000, -0.0029547500000000 ] - [ 0.0141883400000000, -0.0000276200000000, 0.0040029200000000 ] - [ -0.0078147800000000, -0.0001034200000000, 0.0000419100000000 ] - [ 0.0141883400000000, 0.0000276200000000, 0.0040029200000000 ] - [ -0.0078147800000000, 0.0001034200000000, 0.0000419100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006729700000000, -0.0261426900000000, -0.0000265500000000 ] - [ 0.0006993600000000, -0.0024829800000000, -0.0000949600000000 ] - [ 0.0006907200000000, 0.0066311700000000, -0.0001017800000000 ] - [ 0.0006929800000000, 0.0024355500000000, -0.0000978700000000 ] - [ -0.0021377100000000, 0.0007854300000000, 0.0009473100000000 ] - [ 0.0044364000000000, 0.0154229700000000, 0.0085885400000000 ] - [ 0.0007421900000000, 0.0007992700000000, -0.0007378600000000 ] - [ -0.0057296300000000, 0.0154353200000000, -0.0083286300000000 ] - [ 0.0006935400000000, -0.0066959100000000, 0.0001998800000000 ] - [ 0.0006892800000000, -0.0030420400000000, 0.0001049100000000 ] - [ 0.0006915600000000, 0.0043614900000000, 0.0000930700000000 ] - [ 0.0006930100000000, 0.0026518700000000, 0.0001008200000000 ] - [ -0.0082065600000000, 0.0204962700000000, 0.0201653000000000 ] - [ 0.0004230300000000, 0.0006833600000000, 0.0009602800000000 ] - [ 0.0066461300000000, 0.0203102900000000, -0.0200477600000000 ] - [ -0.0018167600000000, 0.0006944900000000, -0.0011544500000000 ] - [ 0.0069262700000000, -0.0050045100000000, -0.0013936500000000 ] - [ -0.0018323400000000, -0.0002874000000000, -0.0005230000000000 ] - [ -0.0072560300000000, -0.0056014500000000, 0.0016686300000000 ] - [ 0.0016552100000000, -0.0002939000000000, 0.0008276500000000 ] - [ 0.0000618900000000, 0.0108931900000000, -0.0001974300000000 ] - [ 0.0000945200000000, 0.0031720400000000, -0.0001497600000000 ] - [ 0.0000944500000000, -0.0050502000000000, -0.0001408700000000 ] - [ 0.0000858700000000, -0.0025215500000000, -0.0001503400000000 ] - [ 0.0010095100000000, -0.0001744200000000, -0.0009809100000000 ] - [ -0.0015909900000000, -0.0029200300000000, -0.0054954700000000 ] - [ -0.0011870200000000, -0.0001821300000000, 0.0006793900000000 ] - [ 0.0013989700000000, -0.0029332600000000, 0.0052023800000000 ] - [ 0.0000845800000000, 0.0084031200000000, 0.0001421200000000 ] - [ 0.0000868700000000, 0.0011291000000000, 0.0001526200000000 ] - [ 0.0000868600000000, -0.0038819400000000, 0.0001564700000000 ] - [ 0.0000898200000000, -0.0011169300000000, 0.0001533200000000 ] - [ 0.0034260600000000, 0.0084269200000000, -0.0043928100000000 ] - [ -0.0005813500000000, 0.0005100300000000, -0.0005599600000000 ] - [ -0.0010144900000000, -0.0104006400000000, 0.0059525700000000 ] - [ 0.0003981500000000, -0.0014592100000000, 0.0004130400000000 ] - [ -0.0026237900000000, 0.0040266200000000, 0.0008555200000000 ] - [ 0.0007844400000000, 0.0019730300000000, -0.0007918900000000 ] - [ 0.0009512400000000, -0.0039605500000000, -0.0003619000000000 ] - [ -0.0009208700000000, -0.0026684500000000, 0.0004979400000000 ] - [ 0.0019723700000000, -0.0013868500000000, -0.0008107200000000 ] - [ -0.0006034700000000, -0.0075780400000000, -0.0003785600000000 ] - [ -0.0024487200000000, 0.0016864200000000, 0.0007032600000000 ] - [ -0.0040179900000000, 0.0097008200000000, 0.0007285100000000 ] - [ -0.0013584100000000, 0.0154729700000000, 0.0038379400000000 ] - [ 0.0008831800000000, 0.0025713800000000, 0.0006247500000000 ] - [ 0.0001364700000000, -0.0055821600000000, -0.0009234500000000 ] - [ -0.0014020800000000, -0.0018162000000000, -0.0004684800000000 ] - [ 0.0021147200000000, 0.0048145600000000, -0.0010720500000000 ] - [ -0.0012936900000000, 0.0027228000000000, 0.0006185300000000 ] - [ -0.0014676400000000, -0.0032242100000000, 0.0001970000000000 ] - [ 0.0004026900000000, -0.0019320000000000, -0.0006658300000000 ] - [ 0.0015403100000000, -0.0096553800000000, -0.0058182900000000 ] - [ 0.0001111300000000, -0.0007119600000000, -0.0002347000000000 ] - [ -0.0030121900000000, 0.0089056300000000, 0.0047128800000000 ] - [ 0.0011010400000000, 0.0012514300000000, 0.0007434300000000 ] - [ 0.0009612900000000, 0.0145182100000000, -0.0038946700000000 ] - [ -0.0014029100000000, 0.0018194500000000, -0.0004475800000000 ] - [ -0.0006624000000000, -0.0063245200000000, 0.0011247700000000 ] - [ 0.0008912300000000, -0.0025580400000000, 0.0006503100000000 ] - [ 0.0029641800000000, 0.0009624000000000, -0.0008723000000000 ] - [ 0.0050170000000000, 0.0092654300000000, -0.0007296600000000 ] - [ -0.0014517300000000, -0.0021366300000000, 0.0006358000000000 ] - [ 0.0010820000000000, -0.0083421700000000, 0.0001819300000000 ] - [ -0.0001520600000000, -0.1016741300000000, 0.0002698200000000 ] - [ -0.0000330200000000, -0.0043424800000000, 0.0007948100000000 ] - [ -0.0000310600000000, 0.0228114600000000, 0.0008012700000000 ] - [ -0.0000413000000000, 0.0037549500000000, 0.0008007000000000 ] - [ -0.0134533700000000, 0.0023605900000000, -0.0086235900000000 ] - [ 0.0121646000000000, 0.0072539800000000, -0.0079001000000000 ] - [ 0.0134222000000000, 0.0024077900000000, 0.0069775100000000 ] - [ -0.0120304400000000, 0.0072731700000000, 0.0062665400000000 ] - [ -0.0000221900000000, -0.0136587200000000, -0.0008018000000000 ] - [ -0.0000535200000000, -0.0136550800000000, -0.0008024100000000 ] - [ -0.0000468400000000, 0.0072889500000000, -0.0007863300000000 ] - [ -0.0000246000000000, 0.0072851800000000, -0.0007869800000000 ] - [ 0.0000485000000000, 0.0038749700000000, 0.0038774500000000 ] - [ 0.0001396300000000, 0.0001145400000000, 0.0013160200000000 ] - [ 0.0000242800000000, 0.0039160200000000, -0.0022583400000000 ] - [ -0.0000754800000000, 0.0001241400000000, 0.0002787200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0073443600000000, 0.0000000000000000, 0.0370017300000000 ] - [ 0.0017999000000000, 0.0000000000000000, 0.0022684300000000 ] - [ 0.0006808400000000, 0.0000000000000000, 0.0021569400000000 ] - [ 0.0006391000000000, 0.0000000000000000, 0.0007343400000000 ] - [ -0.0016999200000000, 0.0007297600000000, -0.0006921400000000 ] - [ 0.0018686500000000, 0.0089784000000000, 0.0046656100000000 ] - [ -0.0016999200000000, -0.0007297600000000, -0.0006921400000000 ] - [ 0.0018686500000000, -0.0089784000000000, 0.0046656100000000 ] - [ 0.0086263700000000, 0.0000000000000000, 0.0215464700000000 ] - [ -0.0012877100000000, 0.0000000000000000, 0.0015334400000000 ] - [ 0.0008878100000000, 0.0000000000000000, -0.0003497000000000 ] - [ 0.0005605300000000, 0.0000000000000000, 0.0003914700000000 ] - [ -0.0040030100000000, 0.0218117700000000, -0.0119750000000000 ] - [ 0.0000118200000000, 0.0005170200000000, -0.0010219300000000 ] - [ -0.0040030100000000, -0.0218117700000000, -0.0119750000000000 ] - [ 0.0000118200000000, -0.0005170200000000, -0.0010219300000000 ] - [ 0.0009729200000000, -0.0018247100000000, 0.0136803500000000 ] - [ 0.0004903800000000, -0.0001414500000000, 0.0017378600000000 ] - [ 0.0009729200000000, 0.0018247100000000, 0.0136803500000000 ] - [ 0.0004903800000000, 0.0001414500000000, 0.0017378600000000 ] - [ 0.0100635900000000, 0.0000000000000000, 0.0067623700000000 ] - [ 0.0031990700000000, 0.0000000000000000, 0.0009532900000000 ] - [ 0.0010220500000000, 0.0000000000000000, 0.0007721900000000 ] - [ 0.0006227600000000, 0.0000000000000000, 0.0001424600000000 ] - [ 0.0015814600000000, -0.0007671300000000, -0.0006125800000000 ] - [ -0.0002375100000000, -0.0016899700000000, -0.0038857800000000 ] - [ 0.0015814600000000, 0.0007671300000000, -0.0006125800000000 ] - [ -0.0002375100000000, 0.0016899700000000, -0.0038857800000000 ] - [ 0.0003635700000000, 0.0000000000000000, -0.0179989700000000 ] - [ 0.0016274500000000, 0.0000000000000000, -0.0024404500000000 ] - [ 0.0005374000000000, 0.0000000000000000, -0.0018149400000000 ] - [ 0.0006113100000000, 0.0000000000000000, -0.0007930400000000 ] - [ 0.0010816800000000, -0.0062478000000000, 0.0081449500000000 ] - [ -0.0007832200000000, -0.0008419300000000, 0.0002250200000000 ] - [ 0.0002348500000000, 0.0058723100000000, 0.0006929600000000 ] - [ -0.0001321900000000, -0.0004273400000000, 0.0002570000000000 ] - [ -0.0017157600000000, -0.0036716600000000, -0.0082813800000000 ] - [ 0.0012578600000000, -0.0005627800000000, -0.0019238900000000 ] - [ -0.0005416300000000, 0.0003574700000000, -0.0007860300000000 ] - [ -0.0001961400000000, -0.0001755300000000, -0.0007860500000000 ] - [ 0.0003892800000000, 0.0002807000000000, 0.0008917200000000 ] - [ 0.0000367100000000, -0.0029813200000000, 0.0010520600000000 ] - [ 0.0015276600000000, 0.0005243300000000, 0.0020932800000000 ] - [ 0.0018524100000000, 0.0014832900000000, 0.0068373800000000 ] - [ 0.0034129700000000, 0.0039964800000000, -0.0007856200000000 ] - [ -0.0014639700000000, 0.0004947300000000, -0.0006072600000000 ] - [ -0.0008798500000000, -0.0016102000000000, -0.0002835900000000 ] - [ -0.0008255500000000, -0.0000949400000000, -0.0002436000000000 ] - [ -0.0017157600000000, 0.0036716600000000, -0.0082813800000000 ] - [ 0.0012578600000000, 0.0005627800000000, -0.0019238900000000 ] - [ -0.0005416300000000, -0.0003574700000000, -0.0007860300000000 ] - [ -0.0001961400000000, 0.0001755300000000, -0.0007860500000000 ] - [ 0.0002348500000000, -0.0058723100000000, 0.0006929600000000 ] - [ -0.0001321900000000, 0.0004273400000000, 0.0002570000000000 ] - [ 0.0010816800000000, 0.0062478000000000, 0.0081449500000000 ] - [ -0.0007832200000000, 0.0008419300000000, 0.0002250200000000 ] - [ 0.0034129700000000, -0.0039964800000000, -0.0007856200000000 ] - [ -0.0014639700000000, -0.0004947300000000, -0.0006072600000000 ] - [ -0.0008798500000000, 0.0016102000000000, -0.0002835900000000 ] - [ -0.0008255500000000, 0.0000949400000000, -0.0002436000000000 ] - [ 0.0015276600000000, -0.0005243300000000, 0.0020932800000000 ] - [ 0.0018524100000000, -0.0014832900000000, 0.0068373800000000 ] - [ 0.0003892800000000, -0.0002807000000000, 0.0008917200000000 ] - [ 0.0000367100000000, 0.0029813200000000, 0.0010520600000000 ] - [ -0.0146119200000000, 0.0000000000000000, -0.1071045100000000 ] - [ -0.0001614100000000, 0.0000000000000000, -0.0020499200000000 ] - [ 0.0000685300000000, 0.0000000000000000, -0.0039432200000000 ] - [ -0.0003286300000000, 0.0000000000000000, -0.0002819500000000 ] - [ 0.0041626000000000, -0.0077949000000000, -0.0032852500000000 ] - [ -0.0087319900000000, -0.0070709300000000, -0.0082046700000000 ] - [ 0.0041626000000000, 0.0077949000000000, -0.0032852500000000 ] - [ -0.0087319900000000, 0.0070709300000000, -0.0082046700000000 ] - [ -0.0163276400000000, 0.0000000000000000, 0.0122555300000000 ] - [ 0.0095464400000000, 0.0000000000000000, 0.0122325600000000 ] - [ -0.0022067900000000, 0.0000000000000000, 0.0011599000000000 ] - [ 0.0010027000000000, 0.0000000000000000, 0.0011612200000000 ] - [ 0.0032528400000000, -0.0030207800000000, 0.0182729900000000 ] - [ -0.0007188100000000, -0.0005184100000000, 0.0026757500000000 ] - [ 0.0032528400000000, 0.0030207800000000, 0.0182729900000000 ] - [ -0.0007188100000000, 0.0005184100000000, 0.0026757500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0089599300000000, 0.0000000000000000, -0.0376290100000000 ] - [ -0.0004119200000000, 0.0000000000000000, -0.0024494900000000 ] - [ 0.0007063600000000, 0.0000000000000000, -0.0023607900000000 ] - [ 0.0007474400000000, 0.0000000000000000, -0.0009270500000000 ] - [ 0.0003135200000000, -0.0007246400000000, 0.0008958300000000 ] - [ -0.0032360900000000, -0.0090465500000000, -0.0045365700000000 ] - [ 0.0003135200000000, 0.0007246400000000, 0.0008958300000000 ] - [ -0.0032360900000000, 0.0090465500000000, -0.0045365700000000 ] - [ -0.0073741200000000, 0.0000000000000000, -0.0213516800000000 ] - [ 0.0026890000000000, 0.0000000000000000, -0.0013130900000000 ] - [ 0.0004987300000000, 0.0000000000000000, 0.0005816600000000 ] - [ 0.0008275100000000, 0.0000000000000000, -0.0001767800000000 ] - [ 0.0026067500000000, -0.0217228100000000, 0.0115894600000000 ] - [ -0.0014100300000000, -0.0005170900000000, 0.0008232900000000 ] - [ 0.0026067500000000, 0.0217228100000000, 0.0115894600000000 ] - [ -0.0014100300000000, 0.0005170900000000, 0.0008232900000000 ] - [ -0.0012129000000000, 0.0018830600000000, -0.0133340100000000 ] - [ -0.0006689600000000, 0.0001422200000000, -0.0014390700000000 ] - [ -0.0012129000000000, -0.0018830600000000, -0.0133340100000000 ] - [ -0.0006689600000000, -0.0001422200000000, -0.0014390700000000 ] - [ -0.0104390700000000, 0.0000000000000000, -0.0072721800000000 ] - [ -0.0030311600000000, 0.0000000000000000, -0.0012627400000000 ] - [ -0.0008508400000000, 0.0000000000000000, -0.0010745800000000 ] - [ -0.0004457600000000, 0.0000000000000000, -0.0004323400000000 ] - [ -0.0017579500000000, 0.0007597800000000, 0.0003315900000000 ] - [ 0.0000355400000000, 0.0016944100000000, 0.0036626300000000 ] - [ -0.0017579500000000, -0.0007597800000000, 0.0003315900000000 ] - [ 0.0000355400000000, -0.0016944100000000, 0.0036626300000000 ] - [ -0.0002288300000000, 0.0000000000000000, 0.0182827700000000 ] - [ -0.0014341700000000, 0.0000000000000000, 0.0027337100000000 ] - [ -0.0003667700000000, 0.0000000000000000, 0.0021222000000000 ] - [ -0.0004302200000000, 0.0000000000000000, 0.0010994400000000 ] - [ -0.0008459500000000, 0.0057900900000000, -0.0073175600000000 ] - [ 0.0013029800000000, 0.0000771300000000, -0.0000305600000000 ] - [ 0.0002887900000000, -0.0066148000000000, -0.0004696300000000 ] - [ 0.0006486000000000, -0.0003232900000000, -0.0000713900000000 ] - [ 0.0012326100000000, 0.0029162800000000, 0.0081041700000000 ] - [ -0.0017821900000000, -0.0001945000000000, 0.0017519300000000 ] - [ 0.0000346400000000, -0.0011212500000000, 0.0006110300000000 ] - [ -0.0003188700000000, -0.0005852100000000, 0.0006176000000000 ] - [ 0.0001210100000000, 0.0004777800000000, -0.0010581100000000 ] - [ 0.0004804900000000, 0.0037730000000000, -0.0012152400000000 ] - [ -0.0010122600000000, 0.0002431100000000, -0.0022526000000000 ] - [ -0.0012037200000000, -0.0008472100000000, -0.0069548000000000 ] - [ -0.0037129700000000, -0.0030177700000000, 0.0003493500000000 ] - [ 0.0009446900000000, 0.0002617700000000, 0.0007865100000000 ] - [ 0.0003665800000000, 0.0023819900000000, 0.0004602400000000 ] - [ 0.0003084500000000, 0.0008504200000000, 0.0004266200000000 ] - [ 0.0012326100000000, -0.0029162800000000, 0.0081041700000000 ] - [ -0.0017821900000000, 0.0001945000000000, 0.0017519300000000 ] - [ 0.0000346400000000, 0.0011212500000000, 0.0006110300000000 ] - [ -0.0003188700000000, 0.0005852100000000, 0.0006176000000000 ] - [ 0.0002887900000000, 0.0066148000000000, -0.0004696300000000 ] - [ 0.0006486000000000, 0.0003232900000000, -0.0000713900000000 ] - [ -0.0008459500000000, -0.0057900900000000, -0.0073175600000000 ] - [ 0.0013029800000000, -0.0000771300000000, -0.0000305600000000 ] - [ -0.0037129700000000, 0.0030177700000000, 0.0003493500000000 ] - [ 0.0009446900000000, -0.0002617700000000, 0.0007865100000000 ] - [ 0.0003665800000000, -0.0023819900000000, 0.0004602400000000 ] - [ 0.0003084500000000, -0.0008504200000000, 0.0004266200000000 ] - [ -0.0010122600000000, -0.0002431100000000, -0.0022526000000000 ] - [ -0.0012037200000000, 0.0008472100000000, -0.0069548000000000 ] - [ 0.0001210100000000, -0.0004777800000000, -0.0010581100000000 ] - [ 0.0004804900000000, -0.0037730000000000, -0.0012152400000000 ] - [ 0.0149551700000000, 0.0000000000000000, 0.1087254400000000 ] - [ 0.0000994400000000, 0.0000000000000000, 0.0036496100000000 ] - [ -0.0001410000000000, 0.0000000000000000, 0.0055485600000000 ] - [ 0.0002668300000000, 0.0000000000000000, 0.0018719500000000 ] - [ -0.0040849600000000, 0.0078039400000000, 0.0017627300000000 ] - [ 0.0088218500000000, 0.0070879300000000, 0.0067025700000000 ] - [ -0.0040849600000000, -0.0078039400000000, 0.0017627300000000 ] - [ 0.0088218500000000, -0.0070879300000000, 0.0067025700000000 ] - [ 0.0161339600000000, 0.0000000000000000, -0.0138217400000000 ] - [ -0.0094829400000000, 0.0000000000000000, -0.0138541200000000 ] - [ 0.0021482000000000, 0.0000000000000000, -0.0027528600000000 ] - [ -0.0010735900000000, 0.0000000000000000, -0.0027511200000000 ] - [ -0.0031942900000000, 0.0031140200000000, -0.0167118000000000 ] - [ 0.0007735300000000, 0.0005171400000000, -0.0010771000000000 ] - [ -0.0031942900000000, -0.0031140200000000, -0.0167118000000000 ] - [ 0.0007735300000000, -0.0005171400000000, -0.0010771000000000 ]