# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/acd25966-23ee-4595-8348-0509d85bfe17/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 Cs2SnO3 / Cmcm (63) / materials id 867730](https://mdr.nims.go.jp/datasets/6e9cfaa1-fc3a-4a7f-9ecd-b487c988a0af) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.586242305000000, -3.852179580000000, 0.000000000000000 ] # a - [ 5.586242305000000, 3.852179580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.827729290000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.483713680000000, 0.193529740000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.193529740000000, 0.483713680000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.516286320000000, 0.806470260000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.806470260000000, 0.516286320000000, 0.750000000000000 ] mass: 132.905452 - symbol: Sn # 5 coordinates: [ 0.915476080000000, 0.084523920000000, 0.250000000000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.084523920000000, 0.915476080000000, 0.750000000000000 ] mass: 118.710000 - symbol: O # 7 coordinates: [ 0.120143580000000, 0.120143580000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.120143580000000, 0.120143580000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.338071380000000, 0.661928620000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.661928620000000, 0.338071380000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.879856420000000, 0.879856420000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.879856420000000, 0.879856420000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.089505605503806, -0.129796648784479, 0.000000000000000 ] # a* - [ 0.089505605503806, 0.129796648784479, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171593420050573 ] # c*unit_cell: lattice: - [ 11.172484610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.704359160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.827729290000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.838621710000000, 0.354908030000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.838621710000000, 0.645091970000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.161378290000000, 0.645091970000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.161378290000000, 0.354908030000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.338621710000000, 0.854908030000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.338621710000000, 0.145091970000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.661378290000000, 0.145091970000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 8 coordinates: [ 0.661378290000000, 0.854908030000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 4 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.084523920000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.915476080000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.584523920000000, 0.250000000000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.415476080000000, 0.750000000000000 ] mass: 118.710000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.620143580000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.620143580000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.661928620000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.338071380000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.379856420000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.379856420000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.120143580000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.120143580000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.161928620000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.838071380000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.879856420000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.879856420000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 11.172484610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.408718320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.655458579999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.838621710000000, 0.177454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.838621710000000, 0.677454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.838621710000000, 0.177454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.838621710000000, 0.677454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.838621710000000, 0.322545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.838621710000000, 0.822545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.838621710000000, 0.322545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.838621710000000, 0.822545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.161378290000000, 0.322545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.161378290000000, 0.822545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.161378290000000, 0.322545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.161378290000000, 0.822545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.161378290000000, 0.177454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.161378290000000, 0.677454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.161378290000000, 0.177454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.161378290000000, 0.677454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 17 coordinates: [ 0.338621710000000, 0.427454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.338621710000000, 0.927454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.338621710000000, 0.427454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.338621710000000, 0.927454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.338621710000000, 0.072545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.338621710000000, 0.572545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.338621710000000, 0.072545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 24 coordinates: [ 0.338621710000000, 0.572545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 25 coordinates: [ 0.661378290000000, 0.072545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.661378290000000, 0.572545985000000, 0.125000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 27 coordinates: [ 0.661378290000000, 0.072545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 28 coordinates: [ 0.661378290000000, 0.572545985000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 29 coordinates: [ 0.661378290000000, 0.427454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 30 coordinates: [ 0.661378290000000, 0.927454015000000, 0.375000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 31 coordinates: [ 0.661378290000000, 0.427454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 32 coordinates: [ 0.661378290000000, 0.927454015000000, 0.875000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.042261960000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.000000000000000, 0.542261960000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.042261960000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.000000000000000, 0.542261960000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.457738040000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.000000000000000, 0.957738040000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.457738040000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.000000000000000, 0.957738040000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.500000000000000, 0.292261960000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.500000000000000, 0.792261960000000, 0.125000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 43 coordinates: [ 0.500000000000000, 0.292261960000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 44 coordinates: [ 0.500000000000000, 0.792261960000000, 0.625000000000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 45 coordinates: [ 0.500000000000000, 0.207738040000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 46 coordinates: [ 0.500000000000000, 0.707738040000000, 0.375000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 47 coordinates: [ 0.500000000000000, 0.207738040000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 48 coordinates: [ 0.500000000000000, 0.707738040000000, 0.875000000000000 ] mass: 118.710000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.620143580000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.620143580000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.620143580000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.620143580000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.620143580000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.620143580000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.620143580000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.620143580000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.330964310000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.830964310000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.330964310000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.830964310000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.169035690000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.669035690000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.169035690000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.669035690000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.379856420000000, 0.250000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.379856420000000, 0.750000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.379856420000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.379856420000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.379856420000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.379856420000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.379856420000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.379856420000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.120143580000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.120143580000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.120143580000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.120143580000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.120143580000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.120143580000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.120143580000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.120143580000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.500000000000000, 0.080964310000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.580964310000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.500000000000000, 0.080964310000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.580964310000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.500000000000000, 0.419035690000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.919035690000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.500000000000000, 0.419035690000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.919035690000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.879856420000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.879856420000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.879856420000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.879856420000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.879856420000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.879856420000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.879856420000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.879856420000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Cs) - [ 1.423440200000000, -0.138978700000000, 0.000000000000000 ] - [ -0.051915660000000, 1.500111860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258940680000000 ]- # 2 (Cs) - [ 1.423440200000000, 0.138978700000000, 0.000000000000000 ] - [ 0.051915660000000, 1.500111860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258940680000000 ]- # 3 (Cs) - [ 1.423440200000000, -0.138978700000000, 0.000000000000000 ] - [ -0.051915660000000, 1.500111860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258940680000000 ]- # 4 (Cs) - [ 1.423440200000000, 0.138978700000000, 0.000000000000000 ] - [ 0.051915660000000, 1.500111860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258940680000000 ]- # 5 (Sn) - [ 2.599111330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.945201630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.193602160000000 ]- # 6 (Sn) - [ 2.599111330000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.945201630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.193602160000000 ]- # 7 (O) - [ -1.935507660000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.703706510000000, -0.320546950000000 ] - [ 0.000000000000000, -0.398621000000000, -2.468388100000000 ]- # 8 (O) - [ -1.935507660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.703706510000000, 0.320546950000000 ] - [ -0.000000000000000, 0.398621000000000, -2.468388100000000 ]- # 9 (O) - [ -1.574976420000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.538012340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.774707340000000 ]- # 10 (O) - [ -1.574976420000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.538012340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.774707340000000 ]- # 11 (O) - [ -1.935507660000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.703706510000000, -0.320546950000000 ] - [ 0.000000000000000, -0.398621000000000, -2.468388100000000 ]- # 12 (O) - [ -1.935507660000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.703706510000000, 0.320546950000000 ] - [ -0.000000000000000, 0.398621000000000, -2.468388100000000 ]dielectric_constant: - [ 3.559065150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.626096610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.860941560000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0275062900000000, 0.0045733300000000, 0.0000000000000000 ] - [ -0.0007665000000000, 0.0014606800000000, 0.0000000000000000 ] - [ -0.0011954700000000, 0.0015910300000000, 0.0000000000000000 ] - [ -0.0006788100000000, 0.0014212000000000, 0.0000000000000000 ] - [ -0.0026499900000000, -0.0014374900000000, -0.0000565500000000 ] - [ -0.0007958500000000, -0.0015300700000000, -0.0000273800000000 ] - [ -0.0026499900000000, -0.0014374900000000, 0.0000565500000000 ] - [ -0.0007958500000000, -0.0015300700000000, 0.0000273800000000 ] - [ 0.0012774100000000, -0.0010515200000000, -0.0005106000000000 ] - [ 0.0006873700000000, -0.0016067300000000, -0.0000420900000000 ] - [ 0.0012774100000000, -0.0010515200000000, 0.0005106000000000 ] - [ 0.0006873700000000, -0.0016067300000000, 0.0000420900000000 ] - [ 0.0137465300000000, 0.0014309300000000, 0.0000000000000000 ] - [ 0.0006886200000000, 0.0014689900000000, 0.0000000000000000 ] - [ 0.0009424600000000, 0.0015872500000000, 0.0000000000000000 ] - [ 0.0006136400000000, 0.0014213800000000, 0.0000000000000000 ] - [ 0.0000384900000000, 0.0012625500000000, 0.0000000000000000 ] - [ 0.0000388000000000, 0.0015803200000000, 0.0000000000000000 ] - [ -0.0003217300000000, 0.0013638400000000, 0.0000000000000000 ] - [ -0.0003221800000000, 0.0014959300000000, 0.0000000000000000 ] - [ 0.0001965500000000, -0.0012861900000000, 0.0000571100000000 ] - [ -0.0003762000000000, -0.0015243600000000, -0.0000061500000000 ] - [ 0.0001965500000000, -0.0012861900000000, -0.0000571100000000 ] - [ -0.0003762000000000, -0.0015243600000000, 0.0000061500000000 ] - [ 0.0008972500000000, 0.0003549900000000, 0.0024649200000000 ] - [ 0.0003518100000000, -0.0015988200000000, 0.0000413800000000 ] - [ 0.0008972500000000, 0.0003549900000000, -0.0024649200000000 ] - [ 0.0003518100000000, -0.0015988200000000, -0.0000413800000000 ] - [ 0.0002748300000000, -0.0003548500000000, 0.0000000000000000 ] - [ 0.0002794400000000, 0.0027399700000000, 0.0000000000000000 ] - [ 0.0003320300000000, 0.0012689600000000, 0.0000000000000000 ] - [ 0.0003327700000000, 0.0016479500000000, 0.0000000000000000 ] - [ 0.0001677300000000, -0.0022215000000000, -0.0026552900000000 ] - [ -0.0001049100000000, 0.0006892100000000, -0.0004943900000000 ] - [ 0.0001677300000000, -0.0022215000000000, 0.0026552900000000 ] - [ -0.0001049100000000, 0.0006892100000000, 0.0004943900000000 ] - [ 0.0002333500000000, 0.0025884400000000, 0.0000000000000000 ] - [ 0.0004272700000000, -0.0048876700000000, 0.0000000000000000 ] - [ -0.0001503600000000, -0.0004979100000000, 0.0000000000000000 ] - [ -0.0002345400000000, -0.0008768800000000, 0.0000000000000000 ] - [ 0.0021771000000000, -0.0006540300000000, 0.0024052900000000 ] - [ 0.0000301200000000, 0.0008386000000000, 0.0000883500000000 ] - [ 0.0021771000000000, -0.0006540300000000, -0.0024052900000000 ] - [ 0.0000301200000000, 0.0008386000000000, -0.0000883500000000 ] - [ 0.0108517100000000, -0.0015534500000000, 0.0000000000000000 ] - [ 0.0000467300000000, -0.0006715400000000, 0.0000000000000000 ] - [ 0.0006693800000000, -0.0003167700000000, 0.0000000000000000 ] - [ 0.0000174900000000, -0.0006158700000000, 0.0000000000000000 ] - [ -0.0006340400000000, 0.0000843900000000, -0.0009426300000000 ] - [ -0.0006500200000000, -0.0000350600000000, -0.0000310700000000 ] - [ 0.0007694500000000, -0.0004414700000000, -0.0004727400000000 ] - [ -0.0006704800000000, -0.0001173500000000, 0.0000655400000000 ] - [ 0.0007694500000000, -0.0004414700000000, 0.0004727400000000 ] - [ -0.0006704800000000, -0.0001173500000000, -0.0000655400000000 ] - [ -0.0006340400000000, 0.0000843900000000, 0.0009426300000000 ] - [ -0.0006500200000000, -0.0000350600000000, 0.0000310700000000 ] - [ 0.0024582400000000, 0.0002130900000000, 0.0000000000000000 ] - [ 0.0000680300000000, -0.0001072500000000, 0.0000000000000000 ] - [ 0.0001429800000000, -0.0009333300000000, 0.0000000000000000 ] - [ 0.0000283900000000, -0.0005531700000000, 0.0000000000000000 ] - [ 0.0002806800000000, 0.0011200800000000, 0.0021333400000000 ] - [ 0.0000085500000000, 0.0007336000000000, 0.0000881300000000 ] - [ 0.0002806800000000, 0.0011200800000000, -0.0021333400000000 ] - [ 0.0000085500000000, 0.0007336000000000, -0.0000881300000000 ] - [ 0.0000735900000000, -0.0000118400000000, -0.0001864600000000 ] - [ 0.0005455700000000, -0.0000263700000000, -0.0000375700000000 ] - [ -0.0018322600000000, 0.0001990500000000, 0.0003682000000000 ] - [ 0.0005225000000000, -0.0000171800000000, 0.0000097200000000 ] - [ -0.0018322600000000, 0.0001990500000000, -0.0003682000000000 ] - [ 0.0005225000000000, -0.0000171800000000, -0.0000097200000000 ] - [ 0.0000735900000000, -0.0000118400000000, 0.0001864600000000 ] - [ 0.0005455700000000, -0.0000263700000000, 0.0000375700000000 ] - [ -0.0009782500000000, 0.0003769600000000, 0.0004139000000000 ] - [ -0.0007543900000000, -0.0000480100000000, 0.0001310900000000 ] - [ -0.0011339100000000, 0.0011570400000000, -0.0004533800000000 ] - [ -0.0010241300000000, -0.0005409500000000, -0.0003467100000000 ] - [ -0.0011339100000000, 0.0011570400000000, 0.0004533800000000 ] - [ -0.0010241300000000, -0.0005409500000000, 0.0003467100000000 ] - [ -0.0009782500000000, 0.0003769600000000, -0.0004139000000000 ] - [ -0.0007543900000000, -0.0000480100000000, -0.0001310900000000 ] - [ -0.0028455600000000, -0.0021379100000000, 0.0000000000000000 ] - [ -0.0002016900000000, -0.0004955600000000, 0.0000000000000000 ] - [ -0.0003677100000000, -0.0010330700000000, 0.0000000000000000 ] - [ -0.0000589600000000, -0.0006752900000000, 0.0000000000000000 ] - [ -0.0004236600000000, 0.0015939600000000, -0.0003980600000000 ] - [ -0.0002899900000000, 0.0003693900000000, -0.0001035300000000 ] - [ -0.0004236600000000, 0.0015939600000000, 0.0003980600000000 ] - [ -0.0002899900000000, 0.0003693900000000, 0.0001035300000000 ] - [ 0.0012905800000000, 0.0002923400000000, 0.0002957300000000 ] - [ 0.0008285700000000, 0.0000840600000000, 0.0000798600000000 ] - [ 0.0021547400000000, 0.0001350300000000, 0.0000891500000000 ] - [ 0.0012678300000000, -0.0005824200000000, -0.0004879800000000 ] - [ 0.0021547400000000, 0.0001350300000000, -0.0000891500000000 ] - [ 0.0012678300000000, -0.0005824200000000, 0.0004879800000000 ] - [ 0.0012905800000000, 0.0002923400000000, -0.0002957300000000 ] - [ 0.0008285700000000, 0.0000840600000000, -0.0000798600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0259848900000000, -0.0033213500000000, 0.0000000000000000 ] - [ -0.0003229200000000, 0.0014611900000000, 0.0000000000000000 ] - [ 0.0001078500000000, 0.0013239500000000, 0.0000000000000000 ] - [ -0.0004113200000000, 0.0014988400000000, 0.0000000000000000 ] - [ 0.0015644900000000, -0.0014713300000000, 0.0000780500000000 ] - [ -0.0002937400000000, -0.0013521200000000, 0.0000284200000000 ] - [ 0.0015644900000000, -0.0014713300000000, -0.0000780500000000 ] - [ -0.0002937400000000, -0.0013521200000000, -0.0000284200000000 ] - [ -0.0001783200000000, -0.0018353200000000, 0.0005058900000000 ] - [ 0.0004089400000000, -0.0012796700000000, 0.0000425400000000 ] - [ -0.0001783200000000, -0.0018353200000000, -0.0005058900000000 ] - [ 0.0004089400000000, -0.0012796700000000, -0.0000425400000000 ] - [ -0.0123105100000000, 0.0014832200000000, 0.0000000000000000 ] - [ 0.0004089300000000, 0.0014519600000000, 0.0000000000000000 ] - [ 0.0001529800000000, 0.0013279600000000, 0.0000000000000000 ] - [ 0.0004849600000000, 0.0014987300000000, 0.0000000000000000 ] - [ -0.0011305200000000, 0.0016598700000000, 0.0000000000000000 ] - [ -0.0011311900000000, 0.0013342300000000, 0.0000000000000000 ] - [ -0.0007679500000000, 0.0015555700000000, 0.0000000000000000 ] - [ -0.0007696300000000, 0.0014221300000000, 0.0000000000000000 ] - [ -0.0012901900000000, -0.0016047800000000, -0.0000603700000000 ] - [ -0.0007141400000000, -0.0013606500000000, 0.0000066300000000 ] - [ -0.0012901900000000, -0.0016047800000000, 0.0000603700000000 ] - [ -0.0007141400000000, -0.0013606500000000, -0.0000066300000000 ] - [ 0.0002111600000000, -0.0032593900000000, -0.0024810500000000 ] - [ 0.0007470400000000, -0.0012872300000000, -0.0000420100000000 ] - [ 0.0002111600000000, -0.0032593900000000, 0.0024810500000000 ] - [ 0.0007470400000000, -0.0012872300000000, 0.0000420100000000 ] - [ 0.0008235000000000, 0.0032900600000000, 0.0000000000000000 ] - [ 0.0008338100000000, 0.0001782200000000, 0.0000000000000000 ] - [ 0.0007678100000000, 0.0016511500000000, 0.0000000000000000 ] - [ 0.0007684000000000, 0.0012700300000000, 0.0000000000000000 ] - [ -0.0001936000000000, 0.0033444100000000, 0.0026700800000000 ] - [ 0.0001122000000000, 0.0004492300000000, 0.0004935300000000 ] - [ -0.0001936000000000, 0.0033444100000000, -0.0026700800000000 ] - [ 0.0001122000000000, 0.0004492300000000, -0.0004935300000000 ] - [ -0.0002173600000000, -0.0036778200000000, 0.0000000000000000 ] - [ -0.0004784400000000, 0.0037884100000000, 0.0000000000000000 ] - [ 0.0001551300000000, -0.0006042000000000, 0.0000000000000000 ] - [ 0.0002337800000000, -0.0002233300000000, 0.0000000000000000 ] - [ -0.0021864800000000, 0.0017976900000000, -0.0024245100000000 ] - [ -0.0000235400000000, 0.0002956500000000, -0.0000876200000000 ] - [ -0.0021864800000000, 0.0017976900000000, 0.0024245100000000 ] - [ -0.0000235400000000, 0.0002956500000000, 0.0000876200000000 ] - [ -0.0110255600000000, 0.0004694900000000, 0.0000000000000000 ] - [ -0.0000398700000000, -0.0004256500000000, 0.0000000000000000 ] - [ -0.0006677200000000, -0.0007906900000000, 0.0000000000000000 ] - [ -0.0000122700000000, -0.0004852900000000, 0.0000000000000000 ] - [ -0.0007420300000000, -0.0000681800000000, 0.0009476200000000 ] - [ -0.0007246000000000, 0.0000487100000000, 0.0000299400000000 ] - [ -0.0022748900000000, 0.0005276800000000, 0.0005639300000000 ] - [ -0.0007050800000000, 0.0001302800000000, -0.0000665300000000 ] - [ -0.0022748900000000, 0.0005276800000000, -0.0005639300000000 ] - [ -0.0007050800000000, 0.0001302800000000, 0.0000665300000000 ] - [ -0.0007420300000000, -0.0000681800000000, -0.0009476200000000 ] - [ -0.0007246000000000, 0.0000487100000000, -0.0000299400000000 ] - [ -0.0024022300000000, -0.0016698000000000, 0.0000000000000000 ] - [ -0.0000577600000000, -0.0014669200000000, 0.0000000000000000 ] - [ -0.0001392700000000, -0.0006258600000000, 0.0000000000000000 ] - [ -0.0000235100000000, -0.0010102200000000, 0.0000000000000000 ] - [ -0.0002446300000000, 0.0004769500000000, -0.0021518700000000 ] - [ -0.0000042500000000, 0.0008541800000000, -0.0000882100000000 ] - [ -0.0002446300000000, 0.0004769500000000, 0.0021518700000000 ] - [ -0.0000042500000000, 0.0008541800000000, 0.0000882100000000 ] - [ 0.0013118200000000, 0.0000282300000000, 0.0001893100000000 ] - [ 0.0008388700000000, 0.0000403900000000, 0.0000367400000000 ] - [ 0.0032231700000000, -0.0001887500000000, -0.0003799300000000 ] - [ 0.0008619900000000, 0.0000313200000000, -0.0000113000000000 ] - [ 0.0032231700000000, -0.0001887500000000, 0.0003799300000000 ] - [ 0.0008619900000000, 0.0000313200000000, 0.0000113000000000 ] - [ 0.0013118200000000, 0.0000282300000000, -0.0001893100000000 ] - [ 0.0008388700000000, 0.0000403900000000, -0.0000367400000000 ] - [ -0.0003933300000000, -0.0003624600000000, -0.0004156600000000 ] - [ -0.0006187700000000, 0.0000621000000000, -0.0001311700000000 ] - [ -0.0002264900000000, -0.0011295800000000, 0.0004478900000000 ] - [ -0.0003495700000000, 0.0005569100000000, 0.0003490500000000 ] - [ -0.0002264900000000, -0.0011295800000000, -0.0004478900000000 ] - [ -0.0003495700000000, 0.0005569100000000, -0.0003490500000000 ] - [ -0.0003933300000000, -0.0003624600000000, 0.0004156600000000 ] - [ -0.0006187700000000, 0.0000621000000000, 0.0001311700000000 ] - [ 0.0028630100000000, 0.0005996600000000, 0.0000000000000000 ] - [ 0.0002071000000000, -0.0010693300000000, 0.0000000000000000 ] - [ 0.0003709400000000, -0.0005238500000000, 0.0000000000000000 ] - [ 0.0000633500000000, -0.0008863600000000, 0.0000000000000000 ] - [ 0.0004288100000000, -0.0000031500000000, 0.0004004200000000 ] - [ 0.0002932800000000, 0.0012232700000000, 0.0001037800000000 ] - [ 0.0004288100000000, -0.0000031500000000, -0.0004004200000000 ] - [ 0.0002932800000000, 0.0012232700000000, -0.0001037800000000 ] - [ 0.0000893200000000, -0.0002766700000000, -0.0003037300000000 ] - [ 0.0005542800000000, -0.0000700800000000, -0.0000794100000000 ] - [ -0.0007544700000000, -0.0001534900000000, -0.0000624200000000 ] - [ 0.0001135200000000, 0.0005938500000000, 0.0004849000000000 ] - [ -0.0007544700000000, -0.0001534900000000, 0.0000624200000000 ] - [ 0.0001135200000000, 0.0005938500000000, -0.0004849000000000 ] - [ 0.0000893200000000, -0.0002766700000000, 0.0003037300000000 ] - [ 0.0005542800000000, -0.0000700800000000, 0.0000794100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015127200000000, -0.0257817200000000, 0.0000000000000000 ] - [ -0.0005342600000000, 0.0023150000000000, 0.0000000000000000 ] - [ -0.0004057000000000, 0.0005757000000000, 0.0000000000000000 ] - [ -0.0005727100000000, 0.0019391500000000, 0.0000000000000000 ] - [ -0.0005711100000000, 0.0007249600000000, -0.0055595900000000 ] - [ -0.0004583800000000, -0.0006403000000000, 0.0002851600000000 ] - [ -0.0005711100000000, 0.0007249600000000, 0.0055595900000000 ] - [ -0.0004583800000000, -0.0006403000000000, -0.0002851600000000 ] - [ 0.0009680100000000, -0.0018404800000000, -0.0005203700000000 ] - [ 0.0004121700000000, -0.0009203200000000, 0.0001578000000000 ] - [ 0.0009680100000000, -0.0018404800000000, 0.0005203700000000 ] - [ 0.0004121700000000, -0.0009203200000000, -0.0001578000000000 ] - [ 0.0004890100000000, -0.0016538200000000, 0.0000000000000000 ] - [ 0.0005551400000000, 0.0021400000000000, 0.0000000000000000 ] - [ 0.0004373600000000, 0.0008845100000000, 0.0000000000000000 ] - [ 0.0006011500000000, 0.0018683500000000, 0.0000000000000000 ] - [ -0.0004083800000000, 0.0016461700000000, 0.0000000000000000 ] - [ -0.0007257200000000, 0.0016256000000000, 0.0000000000000000 ] - [ -0.0004980600000000, 0.0015172200000000, 0.0000000000000000 ] - [ -0.0006269600000000, 0.0015166700000000, 0.0000000000000000 ] - [ -0.0006932700000000, -0.0019135500000000, 0.0000762500000000 ] - [ -0.0004650400000000, -0.0010838900000000, -0.0000681400000000 ] - [ -0.0006932700000000, -0.0019135500000000, -0.0000762500000000 ] - [ -0.0004650400000000, -0.0010838900000000, 0.0000681400000000 ] - [ 0.0023753700000000, -0.0018684100000000, 0.0021634900000000 ] - [ 0.0004188900000000, -0.0009076000000000, -0.0001428600000000 ] - [ 0.0023753700000000, -0.0018684100000000, -0.0021634900000000 ] - [ 0.0004188900000000, -0.0009076000000000, 0.0001428600000000 ] - [ -0.0007267400000000, 0.0037225500000000, 0.0000000000000000 ] - [ 0.0023704600000000, 0.0037036400000000, 0.0000000000000000 ] - [ 0.0003747600000000, 0.0016254000000000, 0.0000000000000000 ] - [ 0.0007545100000000, 0.0016278100000000, 0.0000000000000000 ] - [ -0.0029491400000000, -0.0000973700000000, 0.0048863900000000 ] - [ 0.0004064800000000, 0.0018110300000000, -0.0009234400000000 ] - [ -0.0029491400000000, -0.0000973700000000, -0.0048863900000000 ] - [ 0.0004064800000000, 0.0018110300000000, 0.0009234400000000 ] - [ 0.0013242400000000, 0.0044898500000000, 0.0000000000000000 ] - [ -0.0060514300000000, 0.0068659800000000, 0.0000000000000000 ] - [ 0.0003300700000000, -0.0003544400000000, 0.0000000000000000 ] - [ -0.0004866400000000, -0.0000007300000000, 0.0000000000000000 ] - [ -0.0009852800000000, 0.0004393500000000, -0.0011758400000000 ] - [ 0.0001468900000000, 0.0013131300000000, 0.0001771700000000 ] - [ -0.0009852800000000, 0.0004393500000000, 0.0011758400000000 ] - [ 0.0001468900000000, 0.0013131300000000, -0.0001771700000000 ] - [ -0.0023153200000000, -0.0043211400000000, 0.0000000000000000 ] - [ 0.0002318200000000, 0.0006948800000000, 0.0000000000000000 ] - [ -0.0002219200000000, -0.0018019600000000, 0.0000000000000000 ] - [ 0.0000529100000000, 0.0001735700000000, 0.0000000000000000 ] - [ -0.0004566100000000, 0.0008014500000000, 0.0005801700000000 ] - [ -0.0007178800000000, -0.0004507700000000, -0.0001413600000000 ] - [ -0.0006379100000000, 0.0020776700000000, 0.0003368700000000 ] - [ -0.0008344100000000, -0.0007712400000000, 0.0000332700000000 ] - [ -0.0006379100000000, 0.0020776700000000, -0.0003368700000000 ] - [ -0.0008344100000000, -0.0007712400000000, -0.0000332700000000 ] - [ -0.0004566100000000, 0.0008014500000000, -0.0005801700000000 ] - [ -0.0007178800000000, -0.0004507700000000, 0.0001413600000000 ] - [ 0.0002200100000000, 0.0022025000000000, 0.0000000000000000 ] - [ 0.0004754900000000, -0.0028346800000000, 0.0000000000000000 ] - [ -0.0003308600000000, -0.0004313900000000, 0.0000000000000000 ] - [ 0.0001169400000000, -0.0014064200000000, 0.0000000000000000 ] - [ 0.0004744000000000, 0.0035683900000000, -0.0008080900000000 ] - [ -0.0000035500000000, -0.0003016500000000, 0.0001099000000000 ] - [ 0.0004744000000000, 0.0035683900000000, 0.0008080900000000 ] - [ -0.0000035500000000, -0.0003016500000000, -0.0001099000000000 ] - [ 0.0008396400000000, 0.0004946400000000, 0.0002568500000000 ] - [ 0.0006826700000000, -0.0003970600000000, -0.0001256000000000 ] - [ 0.0014909200000000, 0.0005930700000000, 0.0000401300000000 ] - [ 0.0006707000000000, -0.0005216600000000, -0.0001178100000000 ] - [ 0.0014909200000000, 0.0005930700000000, -0.0000401300000000 ] - [ 0.0006707000000000, -0.0005216600000000, 0.0001178100000000 ] - [ 0.0008396400000000, 0.0004946400000000, -0.0002568500000000 ] - [ 0.0006826700000000, -0.0003970600000000, 0.0001256000000000 ] - [ -0.0003211400000000, 0.0001242500000000, -0.0003526900000000 ] - [ -0.0008346800000000, -0.0002335500000000, 0.0001266800000000 ] - [ 0.0013688500000000, 0.0000176400000000, 0.0005756800000000 ] - [ -0.0012440700000000, -0.0010084200000000, -0.0006688100000000 ] - [ 0.0013688500000000, 0.0000176400000000, -0.0005756800000000 ] - [ -0.0012440700000000, -0.0010084200000000, 0.0006688100000000 ] - [ -0.0003211400000000, 0.0001242500000000, 0.0003526900000000 ] - [ -0.0008346800000000, -0.0002335500000000, -0.0001266800000000 ] - [ -0.0013177800000000, 0.0009907000000000, 0.0000000000000000 ] - [ 0.0002530900000000, -0.0019613900000000, 0.0000000000000000 ] - [ -0.0001607500000000, 0.0000368400000000, 0.0000000000000000 ] - [ 0.0000529100000000, -0.0013493500000000, 0.0000000000000000 ] - [ 0.0003260800000000, 0.0007007400000000, 0.0003420000000000 ] - [ -0.0002476500000000, 0.0003375000000000, -0.0002318100000000 ] - [ 0.0003260800000000, 0.0007007400000000, -0.0003420000000000 ] - [ -0.0002476500000000, 0.0003375000000000, 0.0002318100000000 ] - [ 0.0007138100000000, 0.0000195800000000, -0.0009910200000000 ] - [ 0.0005948400000000, -0.0005123900000000, 0.0002935000000000 ] - [ 0.0014476200000000, 0.0018382100000000, 0.0007413100000000 ] - [ 0.0006980800000000, -0.0015254600000000, -0.0008272300000000 ] - [ 0.0014476200000000, 0.0018382100000000, -0.0007413100000000 ] - [ 0.0006980800000000, -0.0015254600000000, 0.0008272300000000 ] - [ 0.0007138100000000, 0.0000195800000000, 0.0009910200000000 ] - [ 0.0005948400000000, -0.0005123900000000, -0.0002935000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0041401700000000, 0.0285555700000000, 0.0000000000000000 ] - [ -0.0005536200000000, 0.0005871300000000, 0.0000000000000000 ] - [ -0.0006848300000000, 0.0023267300000000, 0.0000000000000000 ] - [ -0.0005144000000000, 0.0009631000000000, 0.0000000000000000 ] - [ -0.0005274200000000, -0.0036058300000000, 0.0054916900000000 ] - [ -0.0006391300000000, -0.0022586500000000, -0.0002886700000000 ] - [ -0.0005274200000000, -0.0036058300000000, -0.0054916900000000 ] - [ -0.0006391300000000, -0.0022586500000000, 0.0002886700000000 ] - [ 0.0001543400000000, -0.0010403500000000, 0.0005006500000000 ] - [ 0.0007055500000000, -0.0019790700000000, -0.0001594300000000 ] - [ 0.0001543400000000, -0.0010403500000000, -0.0005006500000000 ] - [ 0.0007055500000000, -0.0019790700000000, 0.0001594300000000 ] - [ 0.0005047600000000, 0.0045355100000000, 0.0000000000000000 ] - [ 0.0005629800000000, 0.0007600500000000, 0.0000000000000000 ] - [ 0.0006816500000000, 0.0020180100000000, 0.0000000000000000 ] - [ 0.0005149200000000, 0.0010322600000000, 0.0000000000000000 ] - [ -0.0006741200000000, 0.0012614100000000, 0.0000000000000000 ] - [ -0.0003531700000000, 0.0012645300000000, 0.0000000000000000 ] - [ -0.0005879400000000, 0.0013825300000000, 0.0000000000000000 ] - [ -0.0004562100000000, 0.0013840200000000, 0.0000000000000000 ] - [ -0.0003818100000000, -0.0009858900000000, -0.0000922000000000 ] - [ -0.0006218100000000, -0.0018134100000000, 0.0000673000000000 ] - [ -0.0003818100000000, -0.0009858900000000, 0.0000922000000000 ] - [ -0.0006218100000000, -0.0018134100000000, -0.0000673000000000 ] - [ -0.0012648900000000, -0.0010105200000000, -0.0021691000000000 ] - [ 0.0006979000000000, -0.0019876000000000, 0.0001411800000000 ] - [ -0.0012648900000000, -0.0010105200000000, 0.0021691000000000 ] - [ 0.0006979000000000, -0.0019876000000000, -0.0001411800000000 ] - [ 0.0018278600000000, -0.0008088900000000, 0.0000000000000000 ] - [ -0.0012753700000000, -0.0008244800000000, 0.0000000000000000 ] - [ 0.0007414900000000, 0.0012733100000000, 0.0000000000000000 ] - [ 0.0003632600000000, 0.0012745100000000, 0.0000000000000000 ] - [ 0.0029721000000000, 0.0012258100000000, -0.0049392500000000 ] - [ -0.0003868700000000, -0.0006831500000000, 0.0009163300000000 ] - [ 0.0029721000000000, 0.0012258100000000, 0.0049392500000000 ] - [ -0.0003868700000000, -0.0006831500000000, -0.0009163300000000 ] - [ -0.0012822700000000, -0.0055710000000000, 0.0000000000000000 ] - [ 0.0061379600000000, -0.0081168400000000, 0.0000000000000000 ] - [ -0.0003133200000000, -0.0007704600000000, 0.0000000000000000 ] - [ 0.0005017600000000, -0.0011204100000000, 0.0000000000000000 ] - [ 0.0010155600000000, 0.0006802600000000, 0.0011927100000000 ] - [ -0.0001312000000000, -0.0001839400000000, -0.0001807100000000 ] - [ 0.0010155600000000, 0.0006802600000000, -0.0011927100000000 ] - [ -0.0001312000000000, -0.0001839400000000, 0.0001807100000000 ] - [ 0.0024084000000000, 0.0032022700000000, 0.0000000000000000 ] - [ -0.0002187300000000, -0.0018176200000000, 0.0000000000000000 ] - [ 0.0002408000000000, 0.0006859200000000, 0.0000000000000000 ] - [ -0.0000378200000000, -0.0012979200000000, 0.0000000000000000 ] - [ -0.0008987300000000, -0.0007996800000000, -0.0005888400000000 ] - [ -0.0006401900000000, 0.0004550800000000, 0.0001443000000000 ] - [ -0.0007711200000000, -0.0020535500000000, -0.0002996100000000 ] - [ -0.0005214600000000, 0.0007776000000000, -0.0000349600000000 ] - [ -0.0007711200000000, -0.0020535500000000, 0.0002996100000000 ] - [ -0.0005214600000000, 0.0007776000000000, 0.0000349600000000 ] - [ -0.0008987300000000, -0.0007996800000000, 0.0005888400000000 ] - [ -0.0006401900000000, 0.0004550800000000, -0.0001443000000000 ] - [ -0.0000521600000000, -0.0035961300000000, 0.0000000000000000 ] - [ -0.0004647300000000, 0.0012731800000000, 0.0000000000000000 ] - [ 0.0003439800000000, -0.0011356600000000, 0.0000000000000000 ] - [ -0.0001034000000000, -0.0001643200000000, 0.0000000000000000 ] - [ -0.0004451800000000, -0.0019956200000000, 0.0008136000000000 ] - [ 0.0000156800000000, 0.0018853400000000, -0.0001078500000000 ] - [ -0.0004451800000000, -0.0019956200000000, -0.0008136000000000 ] - [ 0.0000156800000000, 0.0018853400000000, 0.0001078500000000 ] - [ 0.0005459300000000, -0.0004933800000000, -0.0002590000000000 ] - [ 0.0007074200000000, 0.0004020400000000, 0.0001269600000000 ] - [ -0.0001372400000000, -0.0005965300000000, -0.0000500700000000 ] - [ 0.0007188400000000, 0.0005245900000000, 0.0001165200000000 ] - [ -0.0001372400000000, -0.0005965300000000, 0.0000500700000000 ] - [ 0.0007188400000000, 0.0005245900000000, -0.0001165200000000 ] - [ 0.0005459300000000, -0.0004933800000000, 0.0002590000000000 ] - [ 0.0007074200000000, 0.0004020400000000, -0.0001269600000000 ] - [ -0.0010408700000000, -0.0001242600000000, 0.0003539100000000 ] - [ -0.0005261900000000, 0.0002388700000000, -0.0001254300000000 ] - [ -0.0027365900000000, -0.0000028200000000, -0.0005884600000000 ] - [ -0.0001173700000000, 0.0010147400000000, 0.0006687200000000 ] - [ -0.0027365900000000, -0.0000028200000000, 0.0005884600000000 ] - [ -0.0001173700000000, 0.0010147400000000, -0.0006687200000000 ] - [ -0.0010408700000000, -0.0001242600000000, -0.0003539100000000 ] - [ -0.0005261900000000, 0.0002388700000000, 0.0001254300000000 ] - [ 0.0013141200000000, -0.0025817000000000, 0.0000000000000000 ] - [ -0.0002362400000000, 0.0003876500000000, 0.0000000000000000 ] - [ 0.0001755500000000, -0.0016118900000000, 0.0000000000000000 ] - [ -0.0000380800000000, -0.0002191400000000, 0.0000000000000000 ] - [ -0.0003122500000000, 0.0008886800000000, -0.0003444000000000 ] - [ 0.0002625500000000, 0.0012329800000000, 0.0002327000000000 ] - [ -0.0003122500000000, 0.0008886800000000, 0.0003444000000000 ] - [ 0.0002625500000000, 0.0012329800000000, -0.0002327000000000 ] - [ 0.0006777200000000, -0.0000202800000000, 0.0009975900000000 ] - [ 0.0007943500000000, 0.0005179300000000, -0.0002919000000000 ] - [ -0.0000220700000000, -0.0019971500000000, -0.0006755800000000 ] - [ 0.0006879900000000, 0.0015221200000000, 0.0008200400000000 ] - [ -0.0000220700000000, -0.0019971500000000, 0.0006755800000000 ] - [ 0.0006879900000000, 0.0015221200000000, -0.0008200400000000 ] - [ 0.0006777200000000, -0.0000202800000000, -0.0009975900000000 ] - [ 0.0007943500000000, 0.0005179300000000, 0.0002919000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0009958400000000, 0.0014299300000000, -0.0219895800000000 ] - [ -0.0005411300000000, 0.0014493800000000, -0.0001006700000000 ] - [ -0.0005379700000000, 0.0014477600000000, 0.0012913600000000 ] - [ -0.0005407900000000, 0.0014501100000000, 0.0001173600000000 ] - [ -0.0004706100000000, -0.0069194100000000, 0.0053106200000000 ] - [ -0.0005131300000000, -0.0011598000000000, 0.0000486400000000 ] - [ -0.0006171700000000, 0.0041299700000000, 0.0054121500000000 ] - [ -0.0005681100000000, -0.0017348100000000, 0.0000518100000000 ] - [ 0.0000491400000000, -0.0019522300000000, 0.0001499000000000 ] - [ 0.0005111300000000, -0.0012890800000000, 0.0000182700000000 ] - [ 0.0010652700000000, -0.0009489100000000, 0.0001590000000000 ] - [ 0.0005952300000000, -0.0016066600000000, 0.0000211800000000 ] - [ 0.0005355200000000, 0.0014512300000000, -0.0022330200000000 ] - [ 0.0005532900000000, 0.0014487400000000, -0.0000821600000000 ] - [ 0.0004828600000000, 0.0014257400000000, 0.0006973800000000 ] - [ 0.0005533800000000, 0.0014494900000000, 0.0000955000000000 ] - [ -0.0005430600000000, 0.0014485000000000, -0.0002330400000000 ] - [ -0.0005425600000000, 0.0014512700000000, -0.0002330700000000 ] - [ -0.0005449600000000, 0.0014453200000000, 0.0002168600000000 ] - [ -0.0005440300000000, 0.0014539300000000, 0.0002169100000000 ] - [ -0.0006032700000000, -0.0013544100000000, 0.0000311100000000 ] - [ -0.0005366300000000, -0.0015181000000000, 0.0000015200000000 ] - [ -0.0004854200000000, -0.0015394900000000, 0.0000375400000000 ] - [ -0.0005490100000000, -0.0013830200000000, 0.0000035100000000 ] - [ 0.0030077500000000, 0.0007034300000000, 0.0027027800000000 ] - [ 0.0005953500000000, -0.0015912300000000, 0.0000028400000000 ] - [ -0.0019382100000000, -0.0036329700000000, 0.0027432500000000 ] - [ 0.0005124300000000, -0.0013073500000000, 0.0000032700000000 ] - [ 0.0005553100000000, 0.0014447400000000, -0.0007383500000000 ] - [ 0.0005558400000000, 0.0014522800000000, -0.0007383200000000 ] - [ 0.0005530900000000, 0.0014477700000000, 0.0004331000000000 ] - [ 0.0005551000000000, 0.0014516300000000, 0.0004331000000000 ] - [ -0.0024513800000000, 0.0051616200000000, 0.0031284900000000 ] - [ -0.0002189300000000, 0.0003128000000000, -0.0000265500000000 ] - [ 0.0024889400000000, -0.0040808600000000, 0.0031544500000000 ] - [ 0.0002330000000000, 0.0008123100000000, -0.0000319400000000 ] - [ 0.0000053300000000, -0.0005721800000000, -0.0007211400000000 ] - [ -0.0000012600000000, -0.0005535900000000, -0.0043715700000000 ] - [ 0.0000107300000000, -0.0005526300000000, 0.0008460100000000 ] - [ 0.0000010000000000, -0.0005607800000000, 0.0019636100000000 ] - [ 0.0012846100000000, -0.0000674000000000, 0.0010411400000000 ] - [ -0.0000190800000000, 0.0009109500000000, 0.0000060700000000 ] - [ -0.0012677000000000, 0.0011873400000000, 0.0010185300000000 ] - [ 0.0000318100000000, 0.0002119100000000, 0.0000031300000000 ] - [ 0.0000236400000000, -0.0005622500000000, -0.0044286200000000 ] - [ 0.0000063400000000, -0.0005633900000000, -0.0002814500000000 ] - [ 0.0000025200000000, -0.0005623900000000, 0.0016001300000000 ] - [ 0.0000061700000000, -0.0005621200000000, 0.0002977900000000 ] - [ -0.0012209100000000, 0.0000335500000000, -0.0011904300000000 ] - [ -0.0006947500000000, -0.0000588600000000, -0.0001454400000000 ] - [ -0.0006769000000000, 0.0004956100000000, 0.0024404900000000 ] - [ -0.0006764800000000, 0.0000529000000000, 0.0001602000000000 ] - [ -0.0007487300000000, -0.0004663200000000, 0.0023946800000000 ] - [ -0.0006913600000000, -0.0000519100000000, 0.0001572300000000 ] - [ -0.0001389900000000, -0.0000382700000000, -0.0011837400000000 ] - [ -0.0006731200000000, 0.0000618600000000, -0.0001427500000000 ] - [ 0.0000078500000000, -0.0007899600000000, 0.0019841800000000 ] - [ 0.0000064600000000, -0.0007837700000000, 0.0006367600000000 ] - [ 0.0000196000000000, -0.0008062500000000, -0.0009154900000000 ] - [ 0.0000070300000000, -0.0007854300000000, -0.0003731100000000 ] - [ 0.0020287200000000, -0.0000046500000000, -0.0016149300000000 ] - [ 0.0000438500000000, 0.0007948100000000, 0.0000089200000000 ] - [ -0.0019874300000000, 0.0015743700000000, -0.0015466800000000 ] - [ -0.0000308400000000, 0.0007789300000000, 0.0000131000000000 ] - [ 0.0005031700000000, -0.0000619800000000, -0.0004233600000000 ] - [ 0.0006870800000000, -0.0000816800000000, -0.0001469100000000 ] - [ 0.0015745800000000, 0.0000497500000000, 0.0003935500000000 ] - [ 0.0007020600000000, 0.0000853100000000, 0.0001580000000000 ] - [ -0.0001968400000000, -0.0000500700000000, 0.0003803200000000 ] - [ 0.0006880900000000, -0.0000837000000000, 0.0001550500000000 ] - [ 0.0008488800000000, 0.0000460200000000, -0.0003958600000000 ] - [ 0.0007026200000000, 0.0000854800000000, -0.0001439900000000 ] - [ -0.0002872300000000, -0.0006392700000000, -0.0009145200000000 ] - [ -0.0006376400000000, 0.0000602100000000, -0.0001797900000000 ] - [ -0.0016211100000000, 0.0007797400000000, 0.0008055000000000 ] - [ -0.0006963700000000, -0.0000219100000000, 0.0002216600000000 ] - [ 0.0002562400000000, -0.0007727800000000, 0.0007935400000000 ] - [ -0.0006700900000000, 0.0000229600000000, 0.0002127900000000 ] - [ -0.0010681200000000, 0.0006711300000000, -0.0008971100000000 ] - [ -0.0007274200000000, -0.0000699400000000, -0.0001728200000000 ] - [ -0.0000000800000000, -0.0007874600000000, 0.0013071900000000 ] - [ 0.0000047700000000, -0.0007815600000000, 0.0001172200000000 ] - [ 0.0000022600000000, -0.0007884400000000, -0.0008201100000000 ] - [ 0.0000044500000000, -0.0007853800000000, -0.0001169400000000 ] - [ -0.0002337700000000, 0.0011929900000000, -0.0001380900000000 ] - [ -0.0002532200000000, 0.0001890300000000, 0.0000254000000000 ] - [ 0.0002413200000000, 0.0003795100000000, -0.0001276400000000 ] - [ 0.0002628400000000, 0.0013867300000000, 0.0000321400000000 ] - [ 0.0007345400000000, -0.0007546200000000, -0.0012823800000000 ] - [ 0.0008920800000000, 0.0004282800000000, -0.0004178300000000 ] - [ 0.0006123700000000, -0.0001700800000000, 0.0023732500000000 ] - [ 0.0005078000000000, -0.0003395000000000, 0.0004099300000000 ] - [ 0.0008001000000000, 0.0001311700000000, 0.0023474400000000 ] - [ 0.0008875600000000, 0.0003428900000000, 0.0004010600000000 ] - [ 0.0006572800000000, 0.0007635200000000, -0.0012781900000000 ] - [ 0.0005032600000000, -0.0004360800000000, -0.0004102900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003367100000000, -0.0015161400000000, -0.0024650400000000 ] - [ -0.0006268000000000, 0.0018383000000000, -0.0002249700000000 ] - [ -0.0003367100000000, -0.0015161400000000, 0.0024650400000000 ] - [ -0.0006268000000000, 0.0018383000000000, 0.0002249700000000 ] - [ -0.0002908800000000, -0.0027425800000000, 0.0000000000000000 ] - [ -0.0000667500000000, 0.0046380100000000, 0.0000000000000000 ] - [ -0.0006716900000000, -0.0017619200000000, 0.0000000000000000 ] - [ -0.0007531900000000, -0.0009446300000000, 0.0000000000000000 ] - [ 0.0007952700000000, -0.0001488300000000, 0.0000000000000000 ] - [ 0.0010134000000000, -0.0075528400000000, 0.0000000000000000 ] - [ 0.0004208000000000, -0.0011339700000000, 0.0000000000000000 ] - [ 0.0003388500000000, -0.0019474000000000, 0.0000000000000000 ] - [ 0.0007433500000000, 0.0044090800000000, 0.0024733500000000 ] - [ 0.0004641000000000, 0.0010574800000000, 0.0002267700000000 ] - [ 0.0007433500000000, 0.0044090800000000, -0.0024733500000000 ] - [ 0.0004641000000000, 0.0010574800000000, -0.0002267700000000 ] - [ -0.0004936900000000, 0.0015808200000000, -0.0000243100000000 ] - [ 0.0016526800000000, 0.0004376400000000, 0.0012807600000000 ] - [ -0.0004936900000000, 0.0015808200000000, 0.0000243100000000 ] - [ 0.0016526800000000, 0.0004376400000000, -0.0012807600000000 ] - [ 0.0104612800000000, 0.0009397600000000, 0.0000000000000000 ] - [ -0.0004771300000000, -0.0016650200000000, 0.0000000000000000 ] - [ 0.0001461900000000, -0.0012097600000000, 0.0000000000000000 ] - [ -0.0005037000000000, -0.0014832000000000, 0.0000000000000000 ] - [ 0.0114296500000000, -0.0038141100000000, 0.0000000000000000 ] - [ 0.0006183400000000, -0.0012289800000000, 0.0000000000000000 ] - [ 0.0012430100000000, -0.0016881800000000, 0.0000000000000000 ] - [ 0.0005881800000000, -0.0014090100000000, 0.0000000000000000 ] - [ 0.0006021000000000, 0.0013162400000000, 0.0000262300000000 ] - [ 0.0027477300000000, 0.0024521000000000, -0.0012705700000000 ] - [ 0.0006021000000000, 0.0013162400000000, -0.0000262300000000 ] - [ 0.0027477300000000, 0.0024521000000000, 0.0012705700000000 ] - [ -0.1925345300000000, 0.0024022100000000, 0.0000000000000000 ] - [ 0.0000351800000000, 0.0005561500000000, 0.0000000000000000 ] - [ -0.0077017000000000, 0.0005515800000000, 0.0000000000000000 ] - [ -0.0001652700000000, 0.0005597300000000, 0.0000000000000000 ] - [ -0.0000656700000000, -0.0005577200000000, 0.0000002600000000 ] - [ -0.0306800800000000, -0.0005324800000000, -0.0000276500000000 ] - [ -0.0000656700000000, -0.0005577200000000, -0.0000002600000000 ] - [ -0.0306800800000000, -0.0005324800000000, 0.0000276500000000 ] - [ 0.0017269700000000, 0.0005656700000000, 0.0000000000000000 ] - [ 0.0017279900000000, 0.0005488000000000, 0.0000000000000000 ] - [ 0.0009070000000000, 0.0005586300000000, 0.0000000000000000 ] - [ 0.0009072600000000, 0.0005602700000000, 0.0000000000000000 ] - [ 0.0016847200000000, -0.0005550800000000, 0.0000086700000000 ] - [ 0.0010464500000000, -0.0005572700000000, 0.0000036600000000 ] - [ 0.0016847200000000, -0.0005550800000000, -0.0000086700000000 ] - [ 0.0010464500000000, -0.0005572700000000, -0.0000036600000000 ] - [ -0.0018558100000000, 0.0009416100000000, -0.0002582600000000 ] - [ -0.0019061000000000, -0.0004994300000000, -0.0002302800000000 ] - [ -0.0014999200000000, 0.0002276100000000, 0.0002104700000000 ] - [ -0.0011004400000000, -0.0003442300000000, 0.0001993600000000 ] - [ -0.0018558100000000, 0.0009416100000000, 0.0002582600000000 ] - [ -0.0019061000000000, -0.0004994300000000, 0.0002302800000000 ] - [ -0.0014999200000000, 0.0002276100000000, -0.0002104700000000 ] - [ -0.0011004400000000, -0.0003442300000000, -0.0001993600000000 ] - [ 0.0008616400000000, -0.0007850200000000, 0.0000004800000000 ] - [ 0.0051337700000000, -0.0007987600000000, 0.0000007800000000 ] - [ 0.0008616400000000, -0.0007850200000000, -0.0000004800000000 ] - [ 0.0051337700000000, -0.0007987600000000, -0.0000007800000000 ] - [ 0.0168609400000000, 0.0003726700000000, 0.0000000000000000 ] - [ 0.0013596700000000, 0.0007874300000000, 0.0000000000000000 ] - [ 0.0018243500000000, 0.0007919700000000, 0.0000000000000000 ] - [ 0.0002796100000000, 0.0007846300000000, 0.0000000000000000 ] - [ -0.0004728900000000, -0.0009526400000000, 0.0002654700000000 ] - [ -0.0005208400000000, 0.0005022300000000, 0.0002352200000000 ] - [ -0.0001155600000000, -0.0002286800000000, -0.0002139300000000 ] - [ 0.0002835400000000, 0.0003409400000000, -0.0002004000000000 ] - [ -0.0004728900000000, -0.0009526400000000, -0.0002654700000000 ] - [ -0.0005208400000000, 0.0005022300000000, -0.0002352200000000 ] - [ -0.0001155600000000, -0.0002286800000000, 0.0002139300000000 ] - [ 0.0002835400000000, 0.0003409400000000, 0.0002004000000000 ] - [ 0.0497270700000000, -0.0102406800000000, -0.0223764300000000 ] - [ -0.0006405000000000, 0.0000229000000000, -0.0000444300000000 ] - [ 0.0012891800000000, -0.0005796700000000, -0.0052272500000000 ] - [ -0.0005728900000000, 0.0000032200000000, 0.0000238200000000 ] - [ 0.0497270700000000, -0.0102406800000000, 0.0223764300000000 ] - [ -0.0006405000000000, 0.0000229000000000, 0.0000444300000000 ] - [ 0.0012891800000000, -0.0005796700000000, 0.0052272500000000 ] - [ -0.0005728900000000, 0.0000032200000000, -0.0000238200000000 ] - [ -0.0019711100000000, -0.0007851200000000, -0.0000087100000000 ] - [ -0.0002123300000000, -0.0007868600000000, -0.0000003200000000 ] - [ -0.0019711100000000, -0.0007851200000000, 0.0000087100000000 ] - [ -0.0002123300000000, -0.0007868600000000, 0.0000003200000000 ] - [ -0.0002264900000000, 0.0007835400000000, 0.0000000000000000 ] - [ -0.0028164600000000, 0.0008018300000000, 0.0000000000000000 ] - [ -0.0002045700000000, 0.0007865800000000, 0.0000000000000000 ] - [ -0.0010686100000000, 0.0007866800000000, 0.0000000000000000 ] - [ 0.0500135000000000, 0.0095107100000000, 0.0208091000000000 ] - [ 0.0007449000000000, -0.0000227400000000, 0.0000443700000000 ] - [ 0.0026626500000000, 0.0005821800000000, 0.0052404000000000 ] - [ 0.0008124900000000, -0.0000033800000000, -0.0000249400000000 ] - [ 0.0500135000000000, 0.0095107100000000, -0.0208091000000000 ] - [ 0.0007449000000000, -0.0000227400000000, -0.0000443700000000 ] - [ 0.0026626500000000, 0.0005821800000000, -0.0052404000000000 ] - [ 0.0008124900000000, -0.0000033800000000, 0.0000249400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033256500000000, 0.0007858200000000, 0.0046276800000000 ] - [ -0.0004196900000000, 0.0026937500000000, -0.0002482800000000 ] - [ -0.0033256500000000, 0.0007858200000000, -0.0046276800000000 ] - [ -0.0004196900000000, 0.0026937500000000, 0.0002482800000000 ] - [ -0.0036933400000000, 0.0035809900000000, 0.0000000000000000 ] - [ 0.0037410200000000, 0.0060058300000000, 0.0000000000000000 ] - [ -0.0006033300000000, -0.0012453800000000, 0.0000000000000000 ] - [ -0.0002271700000000, -0.0008914300000000, 0.0000000000000000 ] - [ 0.0036933400000000, 0.0035809900000000, 0.0000000000000000 ] - [ -0.0037410200000000, 0.0060058300000000, 0.0000000000000000 ] - [ 0.0006033300000000, -0.0012453800000000, 0.0000000000000000 ] - [ 0.0002271700000000, -0.0008914300000000, 0.0000000000000000 ] - [ 0.0033256500000000, 0.0007858200000000, 0.0046276800000000 ] - [ 0.0004196900000000, 0.0026937500000000, -0.0002482800000000 ] - [ 0.0033256500000000, 0.0007858200000000, -0.0046276800000000 ] - [ 0.0004196900000000, 0.0026937500000000, 0.0002482800000000 ] - [ -0.0002189100000000, 0.0021756000000000, 0.0003489400000000 ] - [ -0.0017632900000000, 0.0013244300000000, -0.0006262600000000 ] - [ -0.0002189100000000, 0.0021756000000000, -0.0003489400000000 ] - [ -0.0017632900000000, 0.0013244300000000, 0.0006262600000000 ] - [ 0.0004576300000000, -0.0052237200000000, 0.0000000000000000 ] - [ -0.0004314700000000, -0.0001967300000000, 0.0000000000000000 ] - [ -0.0007864800000000, -0.0026993300000000, 0.0000000000000000 ] - [ -0.0004882400000000, -0.0007149700000000, 0.0000000000000000 ] - [ -0.0004576300000000, -0.0052237200000000, 0.0000000000000000 ] - [ 0.0004314700000000, -0.0001967300000000, 0.0000000000000000 ] - [ 0.0007864800000000, -0.0026993300000000, 0.0000000000000000 ] - [ 0.0004882400000000, -0.0007149700000000, 0.0000000000000000 ] - [ 0.0002189100000000, 0.0021756000000000, 0.0003489400000000 ] - [ 0.0017632900000000, 0.0013244300000000, -0.0006262600000000 ] - [ 0.0002189100000000, 0.0021756000000000, -0.0003489400000000 ] - [ 0.0017632900000000, 0.0013244300000000, 0.0006262600000000 ] - [ 0.0000000000000000, -0.2950919500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0042909900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0040297300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024536900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021013200000000, 0.0008165500000000 ] - [ 0.0000000000000000, 0.0030559800000000, -0.0206508500000000 ] - [ 0.0000000000000000, 0.0021013200000000, -0.0008165500000000 ] - [ 0.0000000000000000, 0.0030559800000000, 0.0206508500000000 ] - [ 0.0000000000000000, 0.0007385100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007448300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008566600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008643800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0024151100000000, 0.0008632700000000 ] - [ 0.0000000000000000, 0.0010165000000000, -0.0006146100000000 ] - [ 0.0000000000000000, -0.0024151100000000, -0.0008632700000000 ] - [ 0.0000000000000000, 0.0010165000000000, 0.0006146100000000 ] - [ 0.0002438300000000, 0.0005494000000000, 0.0005415000000000 ] - [ -0.0012887400000000, -0.0008209700000000, -0.0005173600000000 ] - [ -0.0002654100000000, 0.0001243900000000, -0.0004048300000000 ] - [ -0.0007878500000000, -0.0005621300000000, 0.0001063100000000 ] - [ 0.0002438300000000, 0.0005494000000000, -0.0005415000000000 ] - [ -0.0012887400000000, -0.0008209700000000, 0.0005173600000000 ] - [ -0.0002654100000000, 0.0001243900000000, 0.0004048300000000 ] - [ -0.0007878500000000, -0.0005621300000000, -0.0001063100000000 ] - [ 0.0000000000000000, -0.0030026000000000, -0.0018573800000000 ] - [ 0.0000000000000000, -0.0027237100000000, 0.0022812000000000 ] - [ 0.0000000000000000, -0.0030026000000000, 0.0018573800000000 ] - [ 0.0000000000000000, -0.0027237100000000, -0.0022812000000000 ] - [ 0.0000000000000000, 0.1800652500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0025428900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0035283000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008199900000000, 0.0000000000000000 ] - [ -0.0002438300000000, 0.0005494000000000, 0.0005415000000000 ] - [ 0.0012887400000000, -0.0008209700000000, -0.0005173600000000 ] - [ 0.0002654100000000, 0.0001243900000000, -0.0004048300000000 ] - [ 0.0007878500000000, -0.0005621300000000, 0.0001063100000000 ] - [ -0.0002438300000000, 0.0005494000000000, -0.0005415000000000 ] - [ 0.0012887400000000, -0.0008209700000000, 0.0005173600000000 ] - [ 0.0002654100000000, 0.0001243900000000, 0.0004048300000000 ] - [ 0.0007878500000000, -0.0005621300000000, -0.0001063100000000 ] - [ -0.0124596700000000, 0.0239828300000000, 0.0144092600000000 ] - [ -0.0005680600000000, -0.0020110000000000, 0.0001054100000000 ] - [ 0.0002050300000000, 0.0016774500000000, 0.0026242100000000 ] - [ -0.0008988500000000, -0.0011710900000000, -0.0004894500000000 ] - [ -0.0124596700000000, 0.0239828300000000, -0.0144092600000000 ] - [ -0.0005680600000000, -0.0020110000000000, -0.0001054100000000 ] - [ 0.0002050300000000, 0.0016774500000000, -0.0026242100000000 ] - [ -0.0008988500000000, -0.0011710900000000, 0.0004894500000000 ] - [ 0.0000000000000000, 0.0011155400000000, -0.0001385700000000 ] - [ 0.0000000000000000, -0.0022223600000000, 0.0000600600000000 ] - [ 0.0000000000000000, 0.0011155400000000, 0.0001385700000000 ] - [ 0.0000000000000000, -0.0022223600000000, -0.0000600600000000 ] - [ 0.0000000000000000, -0.0001916600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018712900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000385200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011481800000000, 0.0000000000000000 ] - [ 0.0124596700000000, 0.0239828300000000, 0.0144092600000000 ] - [ 0.0005680600000000, -0.0020110000000000, 0.0001054100000000 ] - [ -0.0002050300000000, 0.0016774500000000, 0.0026242100000000 ] - [ 0.0008988500000000, -0.0011710900000000, -0.0004894500000000 ] - [ 0.0124596700000000, 0.0239828300000000, -0.0144092600000000 ] - [ 0.0005680600000000, -0.0020110000000000, -0.0001054100000000 ] - [ -0.0002050300000000, 0.0016774500000000, -0.0026242100000000 ] - [ 0.0008988500000000, -0.0011710900000000, 0.0004894500000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0022183400000000, 0.0021083500000000, -0.0046106500000000 ] - [ -0.0006769100000000, 0.0002074400000000, 0.0002509500000000 ] - [ 0.0022183400000000, 0.0021083500000000, 0.0046106500000000 ] - [ -0.0006769100000000, 0.0002074400000000, -0.0002509500000000 ] - [ 0.0025927800000000, -0.0064583800000000, 0.0000000000000000 ] - [ -0.0048947500000000, -0.0089779200000000, 0.0000000000000000 ] - [ -0.0004921200000000, -0.0016533600000000, 0.0000000000000000 ] - [ -0.0008697200000000, -0.0020009100000000, 0.0000000000000000 ] - [ -0.0025927800000000, -0.0064583800000000, 0.0000000000000000 ] - [ 0.0048947500000000, -0.0089779200000000, 0.0000000000000000 ] - [ 0.0004921200000000, -0.0016533600000000, 0.0000000000000000 ] - [ 0.0008697200000000, -0.0020009100000000, 0.0000000000000000 ] - [ -0.0022183400000000, 0.0021083500000000, -0.0046106500000000 ] - [ 0.0006769100000000, 0.0002074400000000, 0.0002509500000000 ] - [ -0.0022183400000000, 0.0021083500000000, 0.0046106500000000 ] - [ 0.0006769100000000, 0.0002074400000000, -0.0002509500000000 ] - [ -0.0008288900000000, 0.0007067500000000, -0.0003502100000000 ] - [ 0.0006664500000000, 0.0015799200000000, 0.0006285000000000 ] - [ -0.0008288900000000, 0.0007067500000000, 0.0003502100000000 ] - [ 0.0006664500000000, 0.0015799200000000, -0.0006285000000000 ] - [ -0.0015767400000000, 0.0023119300000000, 0.0000000000000000 ] - [ -0.0006657800000000, -0.0027023900000000, 0.0000000000000000 ] - [ -0.0003132200000000, -0.0002024000000000, 0.0000000000000000 ] - [ -0.0006090100000000, -0.0021806100000000, 0.0000000000000000 ] - [ 0.0015767400000000, 0.0023119300000000, 0.0000000000000000 ] - [ 0.0006657800000000, -0.0027023900000000, 0.0000000000000000 ] - [ 0.0003132200000000, -0.0002024000000000, 0.0000000000000000 ] - [ 0.0006090100000000, -0.0021806100000000, 0.0000000000000000 ] - [ 0.0008288900000000, 0.0007067500000000, -0.0003502100000000 ] - [ -0.0006664500000000, 0.0015799200000000, 0.0006285000000000 ] - [ 0.0008288900000000, 0.0007067500000000, 0.0003502100000000 ] - [ -0.0006664500000000, 0.0015799200000000, -0.0006285000000000 ] - [ 0.0000000000000000, 0.2858157500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0031806100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0051345900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013305000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0032221800000000, -0.0008158800000000 ] - [ 0.0000000000000000, -0.0040802500000000, 0.0207024700000000 ] - [ 0.0000000000000000, -0.0032221800000000, 0.0008158800000000 ] - [ 0.0000000000000000, -0.0040802500000000, -0.0207024700000000 ] - [ 0.0000000000000000, 0.0003798300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003842400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002607300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002655900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012875700000000, -0.0008644900000000 ] - [ 0.0000000000000000, -0.0021288200000000, 0.0006240700000000 ] - [ 0.0000000000000000, 0.0012875700000000, 0.0008644900000000 ] - [ 0.0000000000000000, -0.0021288200000000, -0.0006240700000000 ] - [ -0.0016168500000000, -0.0005427200000000, -0.0005415300000000 ] - [ -0.0000842700000000, 0.0008218300000000, 0.0005227900000000 ] - [ -0.0011099400000000, -0.0001188700000000, 0.0004028200000000 ] - [ -0.0005905900000000, 0.0005588100000000, -0.0001093800000000 ] - [ -0.0016168500000000, -0.0005427200000000, 0.0005415300000000 ] - [ -0.0000842700000000, 0.0008218300000000, -0.0005227900000000 ] - [ -0.0011099400000000, -0.0001188700000000, -0.0004028200000000 ] - [ -0.0005905900000000, 0.0005588100000000, 0.0001093800000000 ] - [ 0.0000000000000000, 0.0014287500000000, 0.0018531900000000 ] - [ 0.0000000000000000, 0.0011288400000000, -0.0022973700000000 ] - [ 0.0000000000000000, 0.0014287500000000, -0.0018531900000000 ] - [ 0.0000000000000000, 0.0011288400000000, 0.0022973700000000 ] - [ 0.0000000000000000, -0.1685268000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041299400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019412100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0023915300000000, 0.0000000000000000 ] - [ 0.0016168500000000, -0.0005427200000000, -0.0005415300000000 ] - [ 0.0000842700000000, 0.0008218300000000, 0.0005227900000000 ] - [ 0.0011099400000000, -0.0001188700000000, 0.0004028200000000 ] - [ 0.0005905900000000, 0.0005588100000000, -0.0001093800000000 ] - [ 0.0016168500000000, -0.0005427200000000, 0.0005415300000000 ] - [ 0.0000842700000000, 0.0008218300000000, -0.0005227900000000 ] - [ 0.0011099400000000, -0.0001188700000000, -0.0004028200000000 ] - [ 0.0005905900000000, 0.0005588100000000, 0.0001093800000000 ] - [ 0.0112937400000000, -0.0238887800000000, -0.0146318200000000 ] - [ -0.0008102500000000, 0.0020109100000000, -0.0001057900000000 ] - [ -0.0015801900000000, -0.0016721100000000, -0.0026085500000000 ] - [ -0.0004787400000000, 0.0011718500000000, 0.0004859100000000 ] - [ 0.0112937400000000, -0.0238887800000000, 0.0146318200000000 ] - [ -0.0008102500000000, 0.0020109100000000, 0.0001057900000000 ] - [ -0.0015801900000000, -0.0016721100000000, 0.0026085500000000 ] - [ -0.0004787400000000, 0.0011718500000000, -0.0004859100000000 ] - [ 0.0000000000000000, -0.0026823600000000, 0.0001399400000000 ] - [ 0.0000000000000000, 0.0006410100000000, -0.0000615600000000 ] - [ 0.0000000000000000, -0.0026823600000000, -0.0001399400000000 ] - [ 0.0000000000000000, 0.0006410100000000, 0.0000615600000000 ] - [ 0.0000000000000000, 0.0017677900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003011300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0015363700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004232700000000, 0.0000000000000000 ] - [ -0.0112937400000000, -0.0238887800000000, -0.0146318200000000 ] - [ 0.0008102500000000, 0.0020109100000000, -0.0001057900000000 ] - [ 0.0015801900000000, -0.0016721100000000, -0.0026085500000000 ] - [ 0.0004787400000000, 0.0011718500000000, 0.0004859100000000 ] - [ -0.0112937400000000, -0.0238887800000000, 0.0146318200000000 ] - [ 0.0008102500000000, 0.0020109100000000, 0.0001057900000000 ] - [ 0.0015801900000000, -0.0016721100000000, 0.0026085500000000 ] - [ 0.0004787400000000, 0.0011718500000000, -0.0004859100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0032138100000000, 0.0063813200000000, 0.0031426700000000 ] - [ -0.0010379300000000, 0.0005208100000000, -0.0000334600000000 ] - [ 0.0020887000000000, -0.0034539400000000, 0.0031266900000000 ] - [ -0.0000558200000000, 0.0023684800000000, -0.0000355600000000 ] - [ -0.0005496900000000, -0.0014495200000000, -0.0007265700000000 ] - [ -0.0005449800000000, -0.0014405500000000, -0.0043712100000000 ] - [ -0.0005490400000000, -0.0014462200000000, 0.0008399600000000 ] - [ -0.0005507700000000, -0.0014567300000000, 0.0019528300000000 ] - [ 0.0005496900000000, -0.0014495200000000, -0.0007265700000000 ] - [ 0.0005449800000000, -0.0014405500000000, -0.0043712100000000 ] - [ 0.0005490400000000, -0.0014462200000000, 0.0008399600000000 ] - [ 0.0005507700000000, -0.0014567300000000, 0.0019528300000000 ] - [ 0.0032138100000000, 0.0063813200000000, 0.0031426700000000 ] - [ 0.0010379300000000, 0.0005208100000000, -0.0000334600000000 ] - [ -0.0020887000000000, -0.0034539400000000, 0.0031266900000000 ] - [ 0.0000558200000000, 0.0023684800000000, -0.0000355600000000 ] - [ -0.0004626200000000, 0.0016352900000000, 0.0000007600000000 ] - [ 0.0018555000000000, 0.0002669300000000, 0.0010229100000000 ] - [ -0.0006361600000000, 0.0012724100000000, -0.0000029800000000 ] - [ -0.0029465600000000, 0.0026284400000000, 0.0010239900000000 ] - [ -0.0005694300000000, -0.0014537200000000, -0.0044325200000000 ] - [ -0.0005507800000000, -0.0014472400000000, -0.0002829700000000 ] - [ -0.0005474000000000, -0.0014500700000000, 0.0015935700000000 ] - [ -0.0005490700000000, -0.0014443600000000, 0.0002888200000000 ] - [ 0.0005694300000000, -0.0014537200000000, -0.0044325200000000 ] - [ 0.0005507800000000, -0.0014472400000000, -0.0002829700000000 ] - [ 0.0005474000000000, -0.0014500700000000, 0.0015935700000000 ] - [ 0.0005490700000000, -0.0014443600000000, 0.0002888200000000 ] - [ 0.0004626200000000, 0.0016352900000000, 0.0000007600000000 ] - [ -0.0018555000000000, 0.0002669300000000, 0.0010229100000000 ] - [ 0.0006361600000000, 0.0012724100000000, -0.0000029800000000 ] - [ 0.0029465600000000, 0.0026284400000000, 0.0010239900000000 ] - [ 0.0000000000000000, 0.0030436300000000, -0.2562253400000000 ] - [ 0.0000000000000000, 0.0005653800000000, -0.0009693800000000 ] - [ 0.0000000000000000, 0.0005666400000000, 0.0131726100000000 ] - [ 0.0000000000000000, 0.0005659500000000, 0.0009181700000000 ] - [ 0.0000000000000000, 0.0002564200000000, 0.0000202500000000 ] - [ 0.0000000000000000, -0.0214191200000000, 0.0487531100000000 ] - [ 0.0000000000000000, -0.0013755100000000, 0.0000266200000000 ] - [ 0.0000000000000000, 0.0199367800000000, 0.0482108400000000 ] - [ 0.0000000000000000, 0.0005597200000000, -0.0019274000000000 ] - [ 0.0000000000000000, 0.0005620400000000, -0.0019224900000000 ] - [ 0.0000000000000000, 0.0005658800000000, 0.0021610500000000 ] - [ 0.0000000000000000, 0.0005587200000000, 0.0021564900000000 ] - [ 0.0000000000000000, 0.0003013500000000, -0.0001242400000000 ] - [ 0.0000000000000000, -0.0011805900000000, -0.0000850100000000 ] - [ 0.0000000000000000, -0.0014266100000000, -0.0001158400000000 ] - [ 0.0000000000000000, 0.0000630000000000, -0.0000830900000000 ] - [ -0.0011413500000000, 0.0004189300000000, 0.0009834100000000 ] - [ -0.0008279200000000, -0.0003842500000000, 0.0007526900000000 ] - [ -0.0001602900000000, -0.0004942400000000, -0.0010430300000000 ] - [ -0.0005254300000000, 0.0004481900000000, -0.0007482900000000 ] - [ -0.0002313700000000, -0.0004184600000000, 0.0009889300000000 ] - [ -0.0005547000000000, 0.0003804700000000, 0.0007558300000000 ] - [ -0.0012116100000000, 0.0004946400000000, -0.0010436100000000 ] - [ -0.0008512300000000, -0.0004533900000000, -0.0007482800000000 ] - [ 0.0000000000000000, -0.0023185800000000, 0.0001615800000000 ] - [ 0.0000000000000000, 0.0070705700000000, -0.0037061300000000 ] - [ 0.0000000000000000, 0.0007391400000000, 0.0001598300000000 ] - [ 0.0000000000000000, -0.0086542200000000, -0.0037068500000000 ] - [ 0.0000000000000000, 0.0003728500000000, 0.0179427800000000 ] - [ 0.0000000000000000, 0.0007781500000000, 0.0007285200000000 ] - [ 0.0000000000000000, 0.0007857300000000, -0.0034361700000000 ] - [ 0.0000000000000000, 0.0007827000000000, -0.0008900500000000 ] - [ 0.0011413500000000, 0.0004189300000000, 0.0009834100000000 ] - [ 0.0008279200000000, -0.0003842500000000, 0.0007526900000000 ] - [ 0.0001602900000000, -0.0004942400000000, -0.0010430300000000 ] - [ 0.0005254300000000, 0.0004481900000000, -0.0007482900000000 ] - [ 0.0002313700000000, -0.0004184600000000, 0.0009889300000000 ] - [ 0.0005547000000000, 0.0003804700000000, 0.0007558300000000 ] - [ 0.0012116100000000, 0.0004946400000000, -0.0010436100000000 ] - [ 0.0008512300000000, -0.0004533900000000, -0.0007482800000000 ] - [ -0.0240601300000000, 0.0116302600000000, 0.0415038700000000 ] - [ -0.0006840500000000, 0.0000806500000000, 0.0004568100000000 ] - [ -0.0020321800000000, -0.0012431900000000, -0.0090789600000000 ] - [ -0.0007020300000000, -0.0000712300000000, -0.0004581800000000 ] - [ 0.0244415300000000, -0.0125267700000000, 0.0430891300000000 ] - [ -0.0006988500000000, -0.0000778400000000, 0.0004588800000000 ] - [ 0.0006542100000000, 0.0012530800000000, -0.0090814100000000 ] - [ -0.0006718600000000, 0.0000731800000000, -0.0004567400000000 ] - [ 0.0000000000000000, -0.0018814000000000, 0.0001540200000000 ] - [ 0.0000000000000000, -0.0006415100000000, 0.0000092400000000 ] - [ 0.0000000000000000, 0.0003113000000000, 0.0001502700000000 ] - [ 0.0000000000000000, -0.0009245900000000, 0.0000060000000000 ] - [ 0.0000000000000000, 0.0007907900000000, 0.0004359900000000 ] - [ 0.0000000000000000, 0.0007900400000000, 0.0017801600000000 ] - [ 0.0000000000000000, 0.0007783800000000, -0.0004597700000000 ] - [ 0.0000000000000000, 0.0007943200000000, -0.0021717100000000 ] - [ 0.0240601300000000, 0.0116302600000000, 0.0415038700000000 ] - [ 0.0006840500000000, 0.0000806500000000, 0.0004568100000000 ] - [ 0.0020321800000000, -0.0012431900000000, -0.0090789600000000 ] - [ 0.0007020300000000, -0.0000712300000000, -0.0004581800000000 ] - [ -0.0244415300000000, -0.0125267700000000, 0.0430891300000000 ] - [ 0.0006988500000000, -0.0000778400000000, 0.0004588800000000 ] - [ -0.0006542100000000, 0.0012530800000000, -0.0090814100000000 ] - [ 0.0006718600000000, 0.0000731800000000, -0.0004567400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004283300000000, 0.0016470200000000, -0.0005580400000000 ] - [ -0.0004689300000000, 0.0014227700000000, -0.0000159100000000 ] - [ 0.0011123000000000, 0.0014760800000000, 0.0000136000000000 ] - [ -0.0004890500000000, 0.0012904800000000, 0.0000119800000000 ] - [ 0.0011123000000000, -0.0014760800000000, -0.0000136000000000 ] - [ -0.0004890500000000, -0.0012904800000000, -0.0000119800000000 ] - [ -0.0004283300000000, -0.0016470200000000, 0.0005580400000000 ] - [ -0.0004689300000000, -0.0014227700000000, 0.0000159100000000 ] - [ -0.0019483500000000, -0.0006402500000000, 0.0008674600000000 ] - [ 0.0004047700000000, -0.0014814000000000, 0.0000033400000000 ] - [ -0.0000490000000000, -0.0013007100000000, -0.0001585900000000 ] - [ 0.0004235700000000, -0.0014822600000000, -0.0000042800000000 ] - [ -0.0000490000000000, 0.0013007100000000, 0.0001585900000000 ] - [ 0.0004235700000000, 0.0014822600000000, 0.0000042800000000 ] - [ -0.0019483500000000, 0.0006402500000000, -0.0008674600000000 ] - [ 0.0004047700000000, 0.0014814000000000, -0.0000033400000000 ] - [ -0.0008253700000000, 0.0018131300000000, 0.0003856800000000 ] - [ -0.0006056500000000, 0.0012720200000000, 0.0000299500000000 ] - [ -0.0009920000000000, 0.0035010300000000, -0.0009315900000000 ] - [ -0.0008733700000000, 0.0008592600000000, 0.0000019400000000 ] - [ -0.0009920000000000, -0.0035010300000000, 0.0009315900000000 ] - [ -0.0008733700000000, -0.0008592600000000, -0.0000019400000000 ] - [ -0.0008253700000000, -0.0018131300000000, -0.0003856800000000 ] - [ -0.0006056500000000, -0.0012720200000000, -0.0000299500000000 ] - [ 0.0020536400000000, -0.0007432800000000, -0.0001003500000000 ] - [ 0.0011655300000000, -0.0014254000000000, -0.0002026100000000 ] - [ 0.0008383200000000, -0.0013482500000000, 0.0000481700000000 ] - [ 0.0007255600000000, -0.0015315700000000, 0.0002079900000000 ] - [ 0.0008383200000000, 0.0013482500000000, -0.0000481700000000 ] - [ 0.0007255600000000, 0.0015315700000000, -0.0002079900000000 ] - [ 0.0020536400000000, 0.0007432800000000, 0.0001003500000000 ] - [ 0.0011655300000000, 0.0014254000000000, 0.0002026100000000 ] - [ -0.0011383400000000, 0.0014779400000000, -0.0004684100000000 ] - [ -0.0011624400000000, -0.0000158600000000, -0.0002293500000000 ] - [ -0.0006873000000000, 0.0009562700000000, 0.0005424600000000 ] - [ -0.0003519900000000, 0.0004905200000000, 0.0002574400000000 ] - [ -0.0006873000000000, -0.0009562700000000, -0.0005424600000000 ] - [ -0.0003519900000000, -0.0004905200000000, -0.0002574400000000 ] - [ -0.0011383400000000, -0.0014779400000000, 0.0004684100000000 ] - [ -0.0011624400000000, 0.0000158600000000, 0.0002293500000000 ] - [ 0.0492588100000000, -0.0110095700000000, -0.0235453200000000 ] - [ 0.0000458000000000, 0.0006624100000000, -0.0000299500000000 ] - [ 0.0018207800000000, 0.0014858700000000, -0.0012528700000000 ] - [ 0.0001191000000000, 0.0002256100000000, 0.0000244400000000 ] - [ 0.0018207800000000, -0.0014858700000000, 0.0012528700000000 ] - [ 0.0001191000000000, -0.0002256100000000, -0.0000244400000000 ] - [ 0.0492588100000000, 0.0110095700000000, 0.0235453200000000 ] - [ 0.0000458000000000, -0.0006624100000000, 0.0000299500000000 ] - [ -0.1274571500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007444100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008724500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008272800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0056917400000000, 0.0001784300000000, 0.0020639400000000 ] - [ -0.0007871200000000, -0.0000857600000000, 0.0000389800000000 ] - [ -0.0056917400000000, -0.0001784300000000, -0.0020639400000000 ] - [ -0.0007871200000000, 0.0000857600000000, -0.0000389800000000 ] - [ 0.0008805400000000, -0.0007313800000000, 0.0007204900000000 ] - [ 0.0001025800000000, -0.0008724700000000, 0.0000541900000000 ] - [ 0.0021365200000000, -0.0000045000000000, -0.0005099100000000 ] - [ 0.0002026100000000, -0.0009883300000000, -0.0000534700000000 ] - [ 0.0021365200000000, 0.0000045000000000, 0.0005099100000000 ] - [ 0.0002026100000000, 0.0009883300000000, 0.0000534700000000 ] - [ 0.0008805400000000, 0.0007313800000000, -0.0007204900000000 ] - [ 0.0001025800000000, 0.0008724700000000, -0.0000541900000000 ] - [ 0.0364650700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005846500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005914400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006986400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003699100000000, 0.0011256100000000, -0.0038742200000000 ] - [ 0.0006524000000000, -0.0001525000000000, 0.0000527000000000 ] - [ 0.0003699100000000, -0.0011256100000000, 0.0038742200000000 ] - [ 0.0006524000000000, 0.0001525000000000, -0.0000527000000000 ] - [ 0.0003061300000000, 0.0001256500000000, -0.0001554100000000 ] - [ 0.0003061300000000, -0.0001256500000000, 0.0001554100000000 ] - [ -0.0003748800000000, 0.0000180000000000, -0.0000171500000000 ] - [ -0.0003748800000000, -0.0000180000000000, 0.0000171500000000 ] - [ -0.0000090700000000, -0.0000605800000000, 0.0000571700000000 ] - [ -0.0000379000000000, -0.0002592600000000, -0.0001215200000000 ] - [ -0.0000379000000000, 0.0002592600000000, 0.0001215200000000 ] - [ -0.0000090700000000, 0.0000605800000000, -0.0000571700000000 ] - [ -0.0005965300000000, -0.0002998500000000, 0.0001161400000000 ] - [ -0.0000480800000000, -0.0012528500000000, -0.0001448000000000 ] - [ -0.0023316300000000, 0.0034995800000000, 0.0016726400000000 ] - [ -0.0007745800000000, -0.0006722100000000, 0.0001464200000000 ] - [ -0.0023316300000000, -0.0034995800000000, -0.0016726400000000 ] - [ -0.0007745800000000, 0.0006722100000000, -0.0001464200000000 ] - [ -0.0005965300000000, 0.0002998500000000, -0.0001161400000000 ] - [ -0.0000480800000000, 0.0012528500000000, 0.0001448000000000 ] - [ 0.0014111400000000, -0.0011470700000000, 0.0001594400000000 ] - [ 0.0014111400000000, 0.0011470700000000, -0.0001594400000000 ] - [ 0.0005368100000000, -0.0000143500000000, 0.0000281100000000 ] - [ 0.0005368100000000, 0.0000143500000000, -0.0000281100000000 ] - [ 0.0010012900000000, -0.0002702000000000, 0.0004185800000000 ] - [ 0.0008843100000000, 0.0010910000000000, 0.0007425400000000 ] - [ 0.0008843100000000, -0.0010910000000000, -0.0007425400000000 ] - [ 0.0010012900000000, 0.0002702000000000, -0.0004185800000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006219800000000, 0.0012391800000000, 0.0005389600000000 ] - [ -0.0006086100000000, 0.0014962000000000, 0.0000106600000000 ] - [ -0.0020525400000000, 0.0013709100000000, -0.0000678700000000 ] - [ -0.0005886000000000, 0.0016143300000000, -0.0000071000000000 ] - [ -0.0020525400000000, -0.0013709100000000, 0.0000678700000000 ] - [ -0.0005886000000000, -0.0016143300000000, 0.0000071000000000 ] - [ -0.0006219800000000, -0.0012391800000000, -0.0005389600000000 ] - [ -0.0006086100000000, -0.0014962000000000, -0.0000106600000000 ] - [ 0.0030374800000000, -0.0022700700000000, -0.0008900300000000 ] - [ 0.0006927400000000, -0.0014206600000000, -0.0000070700000000 ] - [ 0.0011383400000000, -0.0015926300000000, 0.0001740400000000 ] - [ 0.0006692900000000, -0.0014315800000000, 0.0000080800000000 ] - [ 0.0011383400000000, 0.0015926300000000, -0.0001740400000000 ] - [ 0.0006692900000000, 0.0014315800000000, -0.0000080800000000 ] - [ 0.0030374800000000, 0.0022700700000000, 0.0008900300000000 ] - [ 0.0006927400000000, 0.0014206600000000, 0.0000070700000000 ] - [ -0.0002856700000000, 0.0011004000000000, -0.0003899200000000 ] - [ -0.0005047900000000, 0.0016124900000000, -0.0000452900000000 ] - [ -0.0001266500000000, -0.0005911300000000, 0.0009398300000000 ] - [ -0.0002378000000000, 0.0020221100000000, 0.0000136000000000 ] - [ -0.0001266500000000, 0.0005911300000000, -0.0009398300000000 ] - [ -0.0002378000000000, -0.0020221100000000, -0.0000136000000000 ] - [ -0.0002856700000000, -0.0011004000000000, 0.0003899200000000 ] - [ -0.0005047900000000, -0.0016124900000000, 0.0000452900000000 ] - [ -0.0009251500000000, -0.0021840300000000, 0.0000929400000000 ] - [ -0.0000502900000000, -0.0014494400000000, 0.0001902500000000 ] - [ -0.0000734900000000, -0.0014659600000000, -0.0000383300000000 ] - [ 0.0003869500000000, -0.0013450300000000, -0.0001948000000000 ] - [ -0.0000734900000000, 0.0014659600000000, 0.0000383300000000 ] - [ 0.0003869500000000, 0.0013450300000000, 0.0001948000000000 ] - [ -0.0009251500000000, 0.0021840300000000, -0.0000929400000000 ] - [ -0.0000502900000000, 0.0014494400000000, -0.0001902500000000 ] - [ 0.0011663900000000, -0.0003638500000000, 0.0004470600000000 ] - [ 0.0012138000000000, 0.0011516300000000, 0.0001406200000000 ] - [ 0.0008078600000000, 0.0001388500000000, -0.0005196800000000 ] - [ 0.0004109900000000, 0.0006547500000000, -0.0001688600000000 ] - [ 0.0008078600000000, -0.0001388500000000, 0.0005196800000000 ] - [ 0.0004109900000000, -0.0006547500000000, 0.0001688600000000 ] - [ 0.0011663900000000, 0.0003638500000000, -0.0004470600000000 ] - [ 0.0012138000000000, -0.0011516300000000, -0.0001406200000000 ] - [ -0.0504134500000000, 0.0128065700000000, 0.0250595300000000 ] - [ -0.0000492500000000, 0.0004378800000000, -0.0000008400000000 ] - [ -0.0019947300000000, -0.0003254100000000, 0.0013303000000000 ] - [ -0.0001174900000000, 0.0007682700000000, 0.0000067300000000 ] - [ -0.0019947300000000, 0.0003254100000000, -0.0013303000000000 ] - [ -0.0001174900000000, -0.0007682700000000, -0.0000067300000000 ] - [ -0.0504134500000000, -0.0128065700000000, -0.0250595300000000 ] - [ -0.0000492500000000, -0.0004378800000000, 0.0000008400000000 ] - [ 0.1287954000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006040800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003761400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005290600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0043735200000000, -0.0000715300000000, -0.0020474600000000 ] - [ -0.0005661800000000, 0.0000638300000000, -0.0000052300000000 ] - [ 0.0043735200000000, 0.0000715300000000, 0.0020474600000000 ] - [ -0.0005661800000000, -0.0000638300000000, 0.0000052300000000 ] - [ -0.0009331200000000, -0.0008737000000000, -0.0006956400000000 ] - [ -0.0001130200000000, -0.0007154000000000, -0.0000338200000000 ] - [ -0.0021382800000000, -0.0015981500000000, 0.0004881800000000 ] - [ -0.0002083200000000, -0.0005873000000000, 0.0000310500000000 ] - [ -0.0021382800000000, 0.0015981500000000, -0.0004881800000000 ] - [ -0.0002083200000000, 0.0005873000000000, -0.0000310500000000 ] - [ -0.0009331200000000, 0.0008737000000000, 0.0006956400000000 ] - [ -0.0001130200000000, 0.0007154000000000, 0.0000338200000000 ] - [ -0.0358893200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007927700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008653600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006937800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010801100000000, -0.0011163300000000, 0.0039145300000000 ] - [ 0.0007320000000000, 0.0001236700000000, -0.0000202400000000 ] - [ 0.0010801100000000, 0.0011163300000000, -0.0039145300000000 ] - [ 0.0007320000000000, -0.0001236700000000, 0.0000202400000000 ] - [ -0.0016502200000000, -0.0001262600000000, 0.0001454100000000 ] - [ -0.0016502200000000, 0.0001262600000000, -0.0001454100000000 ] - [ -0.0010001100000000, -0.0000016600000000, 0.0000320800000000 ] - [ -0.0010001100000000, 0.0000016600000000, -0.0000320800000000 ] - [ -0.0013375700000000, 0.0000650400000000, -0.0000355100000000 ] - [ -0.0013361200000000, 0.0002491100000000, 0.0001484500000000 ] - [ -0.0013361200000000, -0.0002491100000000, -0.0001484500000000 ] - [ -0.0013375700000000, -0.0000650400000000, 0.0000355100000000 ] - [ 0.0006881500000000, -0.0012692600000000, -0.0000079700000000 ] - [ 0.0001643800000000, -0.0005231100000000, 0.0001506100000000 ] - [ 0.0024386600000000, -0.0050916700000000, -0.0017708400000000 ] - [ 0.0007934000000000, -0.0009469600000000, -0.0001537700000000 ] - [ 0.0024386600000000, 0.0050916700000000, 0.0017708400000000 ] - [ 0.0007934000000000, 0.0009469600000000, 0.0001537700000000 ] - [ 0.0006881500000000, 0.0012692600000000, 0.0000079700000000 ] - [ 0.0001643800000000, 0.0005231100000000, -0.0001506100000000 ] - [ -0.0000698200000000, 0.0011432500000000, -0.0001823400000000 ] - [ -0.0000698200000000, -0.0011432500000000, 0.0001823400000000 ] - [ 0.0006704700000000, 0.0000854500000000, 0.0000609400000000 ] - [ 0.0006704700000000, -0.0000854500000000, -0.0000609400000000 ] - [ 0.0003305100000000, 0.0002800800000000, -0.0003784600000000 ] - [ 0.0003338500000000, -0.0011437100000000, -0.0006340600000000 ] - [ 0.0003338500000000, 0.0011437100000000, 0.0006340600000000 ] - [ 0.0003305100000000, -0.0002800800000000, 0.0003784600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004694400000000, 0.0022433100000000, 0.0000353200000000 ] - [ -0.0005922600000000, 0.0009921300000000, -0.0000605500000000 ] - [ -0.0010241600000000, 0.0035078500000000, 0.0004735800000000 ] - [ -0.0003200200000000, 0.0005536100000000, 0.0000523600000000 ] - [ -0.0000530800000000, 0.0006169500000000, 0.0004902400000000 ] - [ -0.0004339500000000, -0.0022201800000000, 0.0000569500000000 ] - [ -0.0006358700000000, -0.0006522600000000, 0.0000364200000000 ] - [ -0.0005159900000000, -0.0019009600000000, -0.0000650400000000 ] - [ 0.0007428400000000, -0.0008523500000000, 0.0000521000000000 ] - [ 0.0005275900000000, -0.0019744000000000, 0.0000864300000000 ] - [ 0.0005313200000000, -0.0009588600000000, -0.0000545800000000 ] - [ 0.0005179800000000, -0.0018518200000000, -0.0000857300000000 ] - [ 0.0005586600000000, 0.0019385200000000, -0.0000531900000000 ] - [ 0.0005765500000000, 0.0010440600000000, -0.0000836400000000 ] - [ 0.0003402400000000, 0.0020408200000000, 0.0000474600000000 ] - [ 0.0005687800000000, 0.0009206900000000, 0.0000848300000000 ] - [ -0.0001805400000000, 0.0015709300000000, -0.0006549200000000 ] - [ -0.0006043400000000, 0.0012086000000000, 0.0000647900000000 ] - [ 0.0005969500000000, 0.0014525000000000, 0.0007765000000000 ] - [ -0.0010970200000000, 0.0004369500000000, -0.0000219000000000 ] - [ -0.0016957200000000, -0.0014509300000000, 0.0007755900000000 ] - [ -0.0000086500000000, -0.0024680500000000, -0.0000211300000000 ] - [ -0.0009288600000000, -0.0013284600000000, -0.0006544000000000 ] - [ -0.0005043500000000, -0.0016923200000000, 0.0000636200000000 ] - [ 0.0006890800000000, 0.0003970200000000, -0.0001140100000000 ] - [ -0.0000411100000000, -0.0029830900000000, -0.0003391400000000 ] - [ 0.0008362200000000, -0.0014347600000000, -0.0007586000000000 ] - [ 0.0006262000000000, -0.0019729800000000, 0.0004307700000000 ] - [ 0.0002572400000000, 0.0014658900000000, -0.0007590000000000 ] - [ 0.0004656000000000, 0.0009333500000000, 0.0004294800000000 ] - [ 0.0004255200000000, 0.0034337600000000, -0.0001929200000000 ] - [ 0.0011294500000000, -0.0000708700000000, -0.0003389300000000 ] - [ 0.0009380600000000, 0.0011083500000000, 0.0004189600000000 ] - [ -0.0004954500000000, -0.0002648500000000, -0.0003791900000000 ] - [ 0.0002223900000000, 0.0006858200000000, -0.0004949200000000 ] - [ -0.0003381400000000, -0.0000058900000000, 0.0004470300000000 ] - [ -0.0002284800000000, -0.0004444000000000, -0.0004934900000000 ] - [ 0.0003366700000000, -0.0011203000000000, 0.0004500400000000 ] - [ -0.0009352200000000, -0.0000314500000000, 0.0004183200000000 ] - [ 0.0004915200000000, -0.0013603700000000, -0.0003814200000000 ] - [ -0.0099539300000000, 0.0244699900000000, 0.0122058300000000 ] - [ 0.0000083700000000, -0.0014356700000000, 0.0000892500000000 ] - [ -0.0005934100000000, 0.0022500600000000, -0.0012559400000000 ] - [ -0.0000099300000000, -0.0006000300000000, -0.0000829100000000 ] - [ 0.0005698100000000, 0.0011008300000000, -0.0012375600000000 ] - [ -0.0000087200000000, -0.0017379700000000, -0.0000730500000000 ] - [ 0.0097861200000000, 0.0234053500000000, 0.0119343000000000 ] - [ -0.0000514500000000, -0.0025842000000000, 0.0000807900000000 ] - [ -0.0006068300000000, -0.0432113300000000, -0.0376228000000000 ] - [ -0.0006642200000000, 0.0011134800000000, 0.0001134700000000 ] - [ -0.0006948400000000, -0.0004281200000000, 0.0009125200000000 ] - [ -0.0007014000000000, 0.0007103200000000, 0.0001328300000000 ] - [ -0.0006209300000000, -0.0048505600000000, 0.0020969600000000 ] - [ -0.0007635300000000, 0.0009010200000000, -0.0001356600000000 ] - [ -0.0007590400000000, -0.0048484000000000, 0.0021518600000000 ] - [ -0.0005998100000000, 0.0008920600000000, -0.0001144700000000 ] - [ 0.0002449600000000, -0.0012614400000000, 0.0005290000000000 ] - [ -0.0000728300000000, -0.0001229500000000, -0.0000751300000000 ] - [ 0.0002696000000000, -0.0020753200000000, -0.0003764300000000 ] - [ -0.0000624700000000, 0.0000137200000000, 0.0000684900000000 ] - [ -0.0002757500000000, -0.0004980900000000, -0.0003762900000000 ] - [ 0.0000291400000000, 0.0016354700000000, 0.0000594900000000 ] - [ -0.0002516200000000, 0.0003073100000000, 0.0005292600000000 ] - [ 0.0000592400000000, 0.0014649100000000, -0.0000640100000000 ] - [ 0.0007753600000000, -0.0105746400000000, -0.0020022400000000 ] - [ 0.0006935900000000, 0.0011917500000000, 0.0001644900000000 ] - [ 0.0006895400000000, -0.0006160200000000, 0.0002897000000000 ] - [ 0.0006931300000000, 0.0005482900000000, 0.0001968100000000 ] - [ -0.0004259500000000, -0.0020724300000000, 0.0011114200000000 ] - [ 0.0008161800000000, 0.0008464100000000, -0.0001732100000000 ] - [ 0.0018098500000000, -0.0020819900000000, 0.0011342300000000 ] - [ 0.0005680100000000, 0.0008484600000000, -0.0001808300000000 ] - [ -0.0008158200000000, -0.0000078500000000, -0.0001157500000000 ] - [ -0.0005684400000000, -0.0000033300000000, -0.0001080100000000 ] - [ -0.0006945600000000, 0.0001019000000000, 0.0001254000000000 ] - [ -0.0006963400000000, 0.0001033300000000, 0.0001226900000000 ] - [ -0.0009371200000000, 0.0000508200000000, -0.0001493700000000 ] - [ -0.0007616400000000, 0.0000510900000000, 0.0001562600000000 ] - [ -0.0006246900000000, 0.0000466700000000, 0.0001565600000000 ] - [ -0.0004444700000000, 0.0000520600000000, -0.0001538700000000 ] - [ 0.0002549600000000, -0.0018378100000000, -0.0003280900000000 ] - [ -0.0000462900000000, 0.0001428200000000, 0.0003868200000000 ] - [ 0.0051036900000000, 0.0046912600000000, 0.0054309000000000 ] - [ -0.0008342600000000, 0.0011645600000000, -0.0002446900000000 ] - [ -0.0051778300000000, 0.0063254900000000, 0.0054993600000000 ] - [ 0.0008256800000000, 0.0027238800000000, -0.0002440800000000 ] - [ -0.0002658800000000, -0.0002747500000000, -0.0003310600000000 ] - [ 0.0000390200000000, 0.0017024000000000, 0.0003864100000000 ] - [ -0.0004578900000000, 0.0006378000000000, 0.0002012100000000 ] - [ 0.0018203400000000, 0.0006634500000000, 0.0001973500000000 ] - [ 0.0006008000000000, 0.0000469800000000, 0.0000178600000000 ] - [ 0.0007736000000000, 0.0000474600000000, 0.0000173400000000 ] - [ -0.0004594800000000, 0.0003343100000000, -0.0007729200000000 ] - [ 0.0009661300000000, 0.0003358600000000, 0.0004010000000000 ] - [ 0.0004036000000000, 0.0003325100000000, 0.0004029800000000 ] - [ 0.0018244800000000, 0.0003572800000000, -0.0007685400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014913400000000, 0.0020357500000000, -0.0011921200000000 ] - [ -0.0005770800000000, 0.0013068600000000, -0.0001497200000000 ] - [ -0.0010576600000000, 0.0017625400000000, 0.0023988200000000 ] - [ -0.0004807000000000, 0.0014849800000000, 0.0001531600000000 ] - [ 0.0000115800000000, -0.0011138100000000, 0.0024255100000000 ] - [ -0.0006122300000000, -0.0014136900000000, 0.0001536700000000 ] - [ 0.0003904600000000, -0.0008669900000000, -0.0011923200000000 ] - [ -0.0005152000000000, -0.0015915500000000, -0.0001501700000000 ] - [ 0.0009181300000000, -0.0013985400000000, 0.0003857500000000 ] - [ 0.0005562600000000, -0.0015665100000000, 0.0001526000000000 ] - [ 0.0003604200000000, -0.0011932900000000, -0.0004143900000000 ] - [ 0.0005076800000000, -0.0015753300000000, -0.0001513500000000 ] - [ 0.0007330600000000, 0.0017077000000000, -0.0004135500000000 ] - [ 0.0005829000000000, 0.0013230600000000, -0.0001500900000000 ] - [ 0.0001638700000000, 0.0014971800000000, 0.0003781100000000 ] - [ 0.0005359700000000, 0.0013337000000000, 0.0001508400000000 ] - [ -0.0001329300000000, 0.0010950300000000, -0.0009097400000000 ] - [ -0.0004160100000000, 0.0015752700000000, -0.0001816500000000 ] - [ -0.0009970300000000, 0.0020376200000000, 0.0007891800000000 ] - [ -0.0008970800000000, 0.0007802700000000, 0.0002109000000000 ] - [ -0.0000993400000000, -0.0008693600000000, 0.0007977200000000 ] - [ -0.0001995600000000, -0.0021158800000000, 0.0002123100000000 ] - [ -0.0009599200000000, -0.0017996600000000, -0.0009117700000000 ] - [ -0.0006776500000000, -0.0013236300000000, -0.0001832900000000 ] - [ 0.0006381000000000, -0.0007559500000000, 0.0023655100000000 ] - [ 0.0000607400000000, -0.0022715000000000, 0.0004014800000000 ] - [ 0.0008438400000000, -0.0024388500000000, -0.0012857200000000 ] - [ 0.0006265500000000, -0.0011579700000000, -0.0004190400000000 ] - [ 0.0002494800000000, 0.0004517000000000, -0.0012842800000000 ] - [ 0.0004671500000000, 0.0017428100000000, -0.0004175600000000 ] - [ 0.0004634400000000, 0.0021710500000000, 0.0023462800000000 ] - [ 0.0010354100000000, 0.0006255200000000, 0.0004003600000000 ] - [ -0.0002610000000000, 0.0011010700000000, 0.0009884700000000 ] - [ -0.0002326000000000, 0.0000409800000000, 0.0007527300000000 ] - [ 0.0002114100000000, 0.0001580400000000, -0.0010454200000000 ] - [ 0.0001996700000000, 0.0006682300000000, -0.0007475000000000 ] - [ -0.0002123300000000, -0.0009649200000000, -0.0010410800000000 ] - [ -0.0001998800000000, -0.0004518000000000, -0.0007421500000000 ] - [ 0.0002616500000000, -0.0000186800000000, 0.0009869000000000 ] - [ 0.0002333300000000, -0.0010801100000000, 0.0007505600000000 ] - [ -0.0224929100000000, 0.0155291600000000, 0.0431104000000000 ] - [ -0.0000426200000000, 0.0006661500000000, 0.0004580400000000 ] - [ -0.0052137800000000, 0.0031676600000000, -0.0090738500000000 ] - [ 0.0000238000000000, 0.0000744700000000, -0.0004561700000000 ] - [ 0.0052523300000000, 0.0020654000000000, -0.0090840800000000 ] - [ -0.0000231300000000, -0.0010473900000000, -0.0004539300000000 ] - [ 0.0206980500000000, 0.0135262500000000, 0.0414819100000000 ] - [ 0.0000442800000000, -0.0004534200000000, 0.0004555900000000 ] - [ 0.0009710700000000, -0.0376373200000000, -0.1159597600000000 ] - [ -0.0006911500000000, 0.0001341300000000, -0.0004055700000000 ] - [ -0.0006865700000000, 0.0009120900000000, 0.0082798400000000 ] - [ -0.0006905500000000, 0.0001298000000000, 0.0004018800000000 ] - [ -0.0026804100000000, -0.0021331600000000, 0.0212021800000000 ] - [ -0.0006959500000000, 0.0001348800000000, 0.0000056600000000 ] - [ 0.0013273800000000, -0.0021151900000000, 0.0208729700000000 ] - [ -0.0006869700000000, 0.0001342700000000, 0.0000077100000000 ] - [ 0.0003360800000000, -0.0005808500000000, 0.0009583500000000 ] - [ 0.0000370300000000, -0.0007451900000000, 0.0001691300000000 ] - [ -0.0005164000000000, -0.0016446100000000, -0.0007937800000000 ] - [ -0.0000032300000000, -0.0005809100000000, -0.0001707500000000 ] - [ 0.0005181200000000, -0.0000632200000000, -0.0007972200000000 ] - [ 0.0000028600000000, 0.0009960700000000, -0.0001700300000000 ] - [ -0.0003347800000000, 0.0009943400000000, 0.0009652500000000 ] - [ -0.0000366400000000, 0.0008316200000000, 0.0001706500000000 ] - [ 0.0007729000000000, -0.0020026200000000, -0.0135107100000000 ] - [ 0.0006919500000000, 0.0001612700000000, -0.0005082400000000 ] - [ 0.0006855400000000, 0.0002902300000000, 0.0023835200000000 ] - [ 0.0006899700000000, 0.0001987700000000, 0.0003839900000000 ] - [ -0.0032324500000000, -0.0011155100000000, 0.0008703200000000 ] - [ 0.0007107200000000, 0.0001755900000000, 0.0000535900000000 ] - [ 0.0045895200000000, -0.0011315500000000, 0.0008975200000000 ] - [ 0.0006704900000000, 0.0001752800000000, 0.0000545400000000 ] - [ -0.0005455800000000, -0.0001100700000000, -0.0005353400000000 ] - [ -0.0008357500000000, -0.0001137100000000, -0.0005352700000000 ] - [ -0.0006583900000000, 0.0001236600000000, 0.0004977700000000 ] - [ -0.0007243600000000, 0.0001261200000000, 0.0004979700000000 ] - [ -0.0005450900000000, -0.0001528200000000, 0.0000176800000000 ] - [ -0.0007292000000000, 0.0001499000000000, 0.0000181500000000 ] - [ -0.0006542700000000, 0.0001514600000000, 0.0000209000000000 ] - [ -0.0008394900000000, -0.0001530100000000, 0.0000199500000000 ] - [ -0.0007275400000000, -0.0024556500000000, 0.0016392500000000 ] - [ -0.0000591500000000, -0.0001729900000000, 0.0004754000000000 ] - [ 0.0032409700000000, 0.0061834100000000, 0.0002327500000000 ] - [ 0.0005651900000000, -0.0013345100000000, -0.0004757600000000 ] - [ -0.0032596400000000, 0.0078017400000000, 0.0002049400000000 ] - [ -0.0005660000000000, 0.0002448500000000, -0.0004751300000000 ] - [ 0.0007194800000000, -0.0008614300000000, 0.0016409300000000 ] - [ 0.0000582100000000, 0.0014012000000000, 0.0004779900000000 ] - [ 0.0008767400000000, 0.0002072400000000, -0.0010959000000000 ] - [ 0.0005054500000000, 0.0002060000000000, -0.0010978000000000 ] - [ 0.0006300600000000, 0.0000155700000000, 0.0007410200000000 ] - [ 0.0007550200000000, 0.0000179800000000, 0.0007416500000000 ] - [ 0.0013291000000000, -0.0004017500000000, 0.0002413400000000 ] - [ 0.0010712400000000, 0.0007752100000000, 0.0002421000000000 ] - [ 0.0003128300000000, 0.0007751900000000, 0.0002439200000000 ] - [ 0.0000540600000000, -0.0004014000000000, 0.0002445600000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018815000000000, 0.0015334000000000, 0.0000000000000000 ] - [ -0.0004601600000000, 0.0019170400000000, 0.0000000000000000 ] - [ -0.0003813400000000, 0.0011073800000000, 0.0000000000000000 ] - [ -0.0004947200000000, 0.0015551100000000, 0.0000000000000000 ] - [ -0.0002664900000000, -0.0019011700000000, -0.0020127000000000 ] - [ -0.0005153000000000, -0.0014306100000000, -0.0000376000000000 ] - [ -0.0002664900000000, -0.0019011700000000, 0.0020127000000000 ] - [ -0.0005153000000000, -0.0014306100000000, 0.0000376000000000 ] - [ 0.0008488000000000, -0.0010049300000000, 0.0019996500000000 ] - [ 0.0005789800000000, -0.0014678300000000, 0.0000366200000000 ] - [ 0.0008488000000000, -0.0010049300000000, -0.0019996500000000 ] - [ 0.0005789800000000, -0.0014678300000000, -0.0000366200000000 ] - [ 0.0030208400000000, 0.0012860600000000, 0.0000000000000000 ] - [ 0.0006376500000000, 0.0009920000000000, 0.0000000000000000 ] - [ 0.0007135600000000, 0.0017947500000000, 0.0000000000000000 ] - [ 0.0005974500000000, 0.0013477100000000, 0.0000000000000000 ] - [ -0.0033758500000000, 0.0001213900000000, 0.0000000000000000 ] - [ -0.0007254400000000, 0.0016901900000000, 0.0000000000000000 ] - [ -0.0008870300000000, 0.0012740900000000, 0.0000000000000000 ] - [ -0.0005822100000000, 0.0014898000000000, 0.0000000000000000 ] - [ -0.0008132500000000, -0.0011868500000000, 0.0002587900000000 ] - [ -0.0009432000000000, -0.0017639400000000, 0.0002359300000000 ] - [ -0.0008132500000000, -0.0011868500000000, -0.0002587900000000 ] - [ -0.0009432000000000, -0.0017639400000000, -0.0002359300000000 ] - [ 0.0002804500000000, -0.0017121600000000, -0.0002570900000000 ] - [ 0.0001451800000000, -0.0011390600000000, -0.0002373300000000 ] - [ 0.0002804500000000, -0.0017121600000000, 0.0002570900000000 ] - [ 0.0001451800000000, -0.0011390600000000, 0.0002373300000000 ] - [ -0.0022753300000000, 0.0027618000000000, 0.0000000000000000 ] - [ 0.0003680300000000, 0.0012142200000000, 0.0000000000000000 ] - [ 0.0002015400000000, 0.0016253900000000, 0.0000000000000000 ] - [ 0.0005113400000000, 0.0014131200000000, 0.0000000000000000 ] - [ 0.0008603500000000, 0.0005591300000000, 0.0000030600000000 ] - [ 0.0051329500000000, 0.0005674400000000, -0.0000177800000000 ] - [ 0.0008603500000000, 0.0005591300000000, -0.0000030600000000 ] - [ 0.0051329500000000, 0.0005674400000000, 0.0000177800000000 ] - [ 0.0168598400000000, -0.0009372400000000, 0.0000000000000000 ] - [ 0.0013594600000000, -0.0005537400000000, 0.0000000000000000 ] - [ 0.0018252300000000, -0.0005660900000000, 0.0000000000000000 ] - [ 0.0002779500000000, -0.0005575100000000, 0.0000000000000000 ] - [ -0.0019735600000000, 0.0005580600000000, 0.0000047700000000 ] - [ -0.0002130300000000, 0.0005620800000000, 0.0000010600000000 ] - [ -0.0019735600000000, 0.0005580600000000, -0.0000047700000000 ] - [ -0.0002130300000000, 0.0005620800000000, -0.0000010600000000 ] - [ -0.0028190400000000, -0.0005564500000000, 0.0000000000000000 ] - [ -0.0002267900000000, -0.0005621300000000, 0.0000000000000000 ] - [ -0.0010718000000000, -0.0005587000000000, 0.0000000000000000 ] - [ -0.0002057600000000, -0.0005601900000000, 0.0000000000000000 ] - [ 0.0002447100000000, 0.0002483000000000, 0.0003351500000000 ] - [ -0.0005785200000000, -0.0000708000000000, 0.0000366400000000 ] - [ 0.0014498500000000, 0.0002733100000000, -0.0005152800000000 ] - [ -0.0004810300000000, -0.0000400200000000, -0.0000024900000000 ] - [ 0.0014498500000000, 0.0002733100000000, 0.0005152800000000 ] - [ -0.0004810300000000, -0.0000400200000000, 0.0000024900000000 ] - [ 0.0002447100000000, 0.0002483000000000, -0.0003351500000000 ] - [ -0.0005785200000000, -0.0000708000000000, -0.0000366400000000 ] - [ -0.0162994100000000, -0.0003242100000000, 0.0000000000000000 ] - [ -0.0003542300000000, -0.0007925300000000, 0.0000000000000000 ] - [ -0.0013948000000000, -0.0007858500000000, 0.0000000000000000 ] - [ -0.0001087900000000, -0.0007922200000000, 0.0000000000000000 ] - [ -0.0015817000000000, 0.0007917000000000, 0.0000004900000000 ] - [ -0.0009409700000000, 0.0007859500000000, 0.0000015000000000 ] - [ -0.0015817000000000, 0.0007917000000000, -0.0000004900000000 ] - [ -0.0009409700000000, 0.0007859500000000, -0.0000015000000000 ] - [ 0.0016240200000000, -0.0002468500000000, -0.0003369600000000 ] - [ 0.0008043500000000, 0.0000690300000000, -0.0000377900000000 ] - [ 0.0028339000000000, -0.0002747300000000, 0.0005201300000000 ] - [ 0.0008994200000000, 0.0000397100000000, 0.0000037100000000 ] - [ 0.0028339000000000, -0.0002747300000000, -0.0005201300000000 ] - [ 0.0008994200000000, 0.0000397100000000, -0.0000037100000000 ] - [ 0.0016240200000000, -0.0002468500000000, 0.0003369600000000 ] - [ 0.0008043500000000, 0.0000690300000000, 0.0000377900000000 ] - [ -0.0008556500000000, -0.0000426000000000, -0.0000589900000000 ] - [ -0.0013761200000000, 0.0002628500000000, -0.0007217500000000 ] - [ -0.0014823600000000, -0.0008347500000000, 0.0005667800000000 ] - [ -0.0031298900000000, 0.0051381900000000, 0.0032418200000000 ] - [ -0.0014823600000000, -0.0008347500000000, -0.0005667800000000 ] - [ -0.0031298900000000, 0.0051381900000000, -0.0032418200000000 ] - [ -0.0008556500000000, -0.0000426000000000, 0.0000589900000000 ] - [ -0.0013761200000000, 0.0002628500000000, 0.0007217500000000 ] - [ 0.0009483200000000, -0.0007909000000000, 0.0000000000000000 ] - [ 0.0009488100000000, -0.0007829300000000, 0.0000000000000000 ] - [ 0.0003097800000000, -0.0007893900000000, 0.0000000000000000 ] - [ 0.0003092300000000, -0.0007895400000000, 0.0000000000000000 ] - [ 0.0010023100000000, 0.0007921200000000, -0.0000031100000000 ] - [ 0.0001753800000000, 0.0007873300000000, -0.0000002200000000 ] - [ 0.0010023100000000, 0.0007921200000000, 0.0000031100000000 ] - [ 0.0001753800000000, 0.0007873300000000, 0.0000002200000000 ] - [ 0.0005266800000000, 0.0000410100000000, 0.0000582000000000 ] - [ 0.0000073100000000, -0.0002584300000000, 0.0007271000000000 ] - [ -0.0001010300000000, 0.0008293800000000, -0.0005641000000000 ] - [ -0.0017164600000000, -0.0051427600000000, -0.0032584800000000 ] - [ -0.0001010300000000, 0.0008293800000000, 0.0005641000000000 ] - [ -0.0017164600000000, -0.0051427600000000, 0.0032584800000000 ] - [ 0.0005266800000000, 0.0000410100000000, -0.0000582000000000 ] - [ 0.0000073100000000, -0.0002584300000000, -0.0007271000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003319600000000, 0.0042596100000000, 0.0000000000000000 ] - [ 0.0001352800000000, -0.0006091700000000, 0.0000000000000000 ] - [ -0.0006940000000000, 0.0017936800000000, 0.0000000000000000 ] - [ -0.0003163300000000, 0.0008256100000000, 0.0000000000000000 ] - [ -0.0008842200000000, 0.0013140800000000, -0.0007972900000000 ] - [ -0.0004908800000000, -0.0025480700000000, 0.0000082000000000 ] - [ -0.0008842200000000, 0.0013140800000000, 0.0007972900000000 ] - [ -0.0004908800000000, -0.0025480700000000, -0.0000082000000000 ] - [ 0.0008842200000000, 0.0013140800000000, -0.0007972900000000 ] - [ 0.0004908800000000, -0.0025480700000000, 0.0000082000000000 ] - [ 0.0008842200000000, 0.0013140800000000, 0.0007972900000000 ] - [ 0.0004908800000000, -0.0025480700000000, -0.0000082000000000 ] - [ -0.0003319600000000, 0.0042596100000000, 0.0000000000000000 ] - [ -0.0001352800000000, -0.0006091700000000, 0.0000000000000000 ] - [ 0.0006940000000000, 0.0017936800000000, 0.0000000000000000 ] - [ 0.0003163300000000, 0.0008256100000000, 0.0000000000000000 ] - [ -0.0018997600000000, 0.0032395600000000, 0.0000000000000000 ] - [ -0.0002602800000000, 0.0002749300000000, 0.0000000000000000 ] - [ -0.0007960200000000, 0.0022731200000000, 0.0000000000000000 ] - [ -0.0004390000000000, 0.0008803300000000, 0.0000000000000000 ] - [ -0.0001264300000000, -0.0019041100000000, -0.0005959900000000 ] - [ -0.0013497900000000, -0.0015487900000000, 0.0004065200000000 ] - [ -0.0001264300000000, -0.0019041100000000, 0.0005959900000000 ] - [ -0.0013497900000000, -0.0015487900000000, -0.0004065200000000 ] - [ 0.0001264300000000, -0.0019041100000000, -0.0005959900000000 ] - [ 0.0013497900000000, -0.0015487900000000, 0.0004065200000000 ] - [ 0.0001264300000000, -0.0019041100000000, 0.0005959900000000 ] - [ 0.0013497900000000, -0.0015487900000000, -0.0004065200000000 ] - [ 0.0018997600000000, 0.0032395600000000, 0.0000000000000000 ] - [ 0.0002602800000000, 0.0002749300000000, 0.0000000000000000 ] - [ 0.0007960200000000, 0.0022731200000000, 0.0000000000000000 ] - [ 0.0004390000000000, 0.0008803300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016617400000000, -0.0015249700000000 ] - [ 0.0000000000000000, -0.0013652900000000, 0.0078804600000000 ] - [ 0.0000000000000000, -0.0016617400000000, 0.0015249700000000 ] - [ 0.0000000000000000, -0.0013652900000000, -0.0078804600000000 ] - [ 0.0000000000000000, 0.1787552200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0038891300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021850500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021638900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024545800000000, -0.0010922700000000 ] - [ 0.0000000000000000, -0.0008690400000000, 0.0001281900000000 ] - [ 0.0000000000000000, 0.0024545800000000, 0.0010922700000000 ] - [ 0.0000000000000000, -0.0008690400000000, -0.0001281900000000 ] - [ 0.0000000000000000, 0.0005189800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015332700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001999600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013062100000000, 0.0000000000000000 ] - [ -0.0006014700000000, -0.0004762100000000, 0.0002079600000000 ] - [ -0.0007624700000000, 0.0006652400000000, 0.0000430200000000 ] - [ 0.0001282700000000, -0.0012798800000000, -0.0008504300000000 ] - [ -0.0008934200000000, 0.0008355300000000, 0.0002073800000000 ] - [ 0.0001282700000000, -0.0012798800000000, 0.0008504300000000 ] - [ -0.0008934200000000, 0.0008355300000000, -0.0002073800000000 ] - [ -0.0006014700000000, -0.0004762100000000, -0.0002079600000000 ] - [ -0.0007624700000000, 0.0006652400000000, -0.0000430200000000 ] - [ 0.0000000000000000, -0.2152852000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016536800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0028658600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006827400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021924100000000, 0.0027460700000000 ] - [ 0.0000000000000000, 0.0033043000000000, -0.0012583700000000 ] - [ 0.0000000000000000, 0.0021924100000000, -0.0027460700000000 ] - [ 0.0000000000000000, 0.0033043000000000, 0.0012583700000000 ] - [ 0.0006014700000000, -0.0004762100000000, 0.0002079600000000 ] - [ 0.0007624700000000, 0.0006652400000000, 0.0000430200000000 ] - [ -0.0001282700000000, -0.0012798800000000, -0.0008504300000000 ] - [ 0.0008934200000000, 0.0008355300000000, 0.0002073800000000 ] - [ -0.0001282700000000, -0.0012798800000000, 0.0008504300000000 ] - [ 0.0008934200000000, 0.0008355300000000, -0.0002073800000000 ] - [ 0.0006014700000000, -0.0004762100000000, -0.0002079600000000 ] - [ 0.0007624700000000, 0.0006652400000000, -0.0000430200000000 ] - [ -0.0009566800000000, 0.0009205300000000, 0.0006127100000000 ] - [ -0.0002040800000000, -0.0010619700000000, -0.0016627500000000 ] - [ -0.0005331300000000, 0.0019438500000000, -0.0005418800000000 ] - [ 0.0036605500000000, 0.0055386500000000, 0.0070409700000000 ] - [ -0.0005331300000000, 0.0019438500000000, 0.0005418800000000 ] - [ 0.0036605500000000, 0.0055386500000000, -0.0070409700000000 ] - [ -0.0009566800000000, 0.0009205300000000, -0.0006127100000000 ] - [ -0.0002040800000000, -0.0010619700000000, 0.0016627500000000 ] - [ 0.0000000000000000, -0.0004760600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004849100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006835800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006891500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008833700000000, -0.0000290700000000 ] - [ 0.0000000000000000, 0.0019835200000000, 0.0000748700000000 ] - [ 0.0000000000000000, -0.0008833700000000, 0.0000290700000000 ] - [ 0.0000000000000000, 0.0019835200000000, -0.0000748700000000 ] - [ 0.0009566800000000, 0.0009205300000000, 0.0006127100000000 ] - [ 0.0002040800000000, -0.0010619700000000, -0.0016627500000000 ] - [ 0.0005331300000000, 0.0019438500000000, -0.0005418800000000 ] - [ -0.0036605500000000, 0.0055386500000000, 0.0070409700000000 ] - [ 0.0005331300000000, 0.0019438500000000, 0.0005418800000000 ] - [ -0.0036605500000000, 0.0055386500000000, -0.0070409700000000 ] - [ 0.0009566800000000, 0.0009205300000000, -0.0006127100000000 ] - [ 0.0002040800000000, -0.0010619700000000, 0.0016627500000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015660500000000, -0.0015457900000000, 0.0000000000000000 ] - [ -0.0012256100000000, 0.0035039900000000, 0.0000000000000000 ] - [ -0.0004005900000000, 0.0011000100000000, 0.0000000000000000 ] - [ -0.0007791100000000, 0.0020755800000000, 0.0000000000000000 ] - [ -0.0002240100000000, -0.0042263600000000, 0.0007800100000000 ] - [ -0.0006036900000000, -0.0003515200000000, -0.0000066900000000 ] - [ -0.0002240100000000, -0.0042263600000000, -0.0007800100000000 ] - [ -0.0006036900000000, -0.0003515200000000, 0.0000066900000000 ] - [ 0.0002240100000000, -0.0042263600000000, 0.0007800100000000 ] - [ 0.0006036900000000, -0.0003515200000000, -0.0000066900000000 ] - [ 0.0002240100000000, -0.0042263600000000, -0.0007800100000000 ] - [ 0.0006036900000000, -0.0003515200000000, 0.0000066900000000 ] - [ 0.0015660500000000, -0.0015457900000000, 0.0000000000000000 ] - [ 0.0012256100000000, 0.0035039900000000, 0.0000000000000000 ] - [ 0.0004005900000000, 0.0011000100000000, 0.0000000000000000 ] - [ 0.0007791100000000, 0.0020755800000000, 0.0000000000000000 ] - [ 0.0008156900000000, -0.0003253300000000, 0.0000000000000000 ] - [ -0.0008375600000000, 0.0026306200000000, 0.0000000000000000 ] - [ -0.0002918600000000, 0.0006309400000000, 0.0000000000000000 ] - [ -0.0006572700000000, 0.0020206500000000, 0.0000000000000000 ] - [ -0.0009714200000000, -0.0009986100000000, 0.0006017500000000 ] - [ 0.0002527300000000, -0.0013493700000000, -0.0004080300000000 ] - [ -0.0009714200000000, -0.0009986100000000, -0.0006017500000000 ] - [ 0.0002527300000000, -0.0013493700000000, 0.0004080300000000 ] - [ 0.0009714200000000, -0.0009986100000000, 0.0006017500000000 ] - [ -0.0002527300000000, -0.0013493700000000, -0.0004080300000000 ] - [ 0.0009714200000000, -0.0009986100000000, -0.0006017500000000 ] - [ -0.0002527300000000, -0.0013493700000000, 0.0004080300000000 ] - [ -0.0008156900000000, -0.0003253300000000, 0.0000000000000000 ] - [ 0.0008375600000000, 0.0026306200000000, 0.0000000000000000 ] - [ 0.0002918600000000, 0.0006309400000000, 0.0000000000000000 ] - [ 0.0006572700000000, 0.0020206500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0027767000000000, 0.0015374700000000 ] - [ 0.0000000000000000, 0.0024919900000000, -0.0078614800000000 ] - [ 0.0000000000000000, 0.0027767000000000, -0.0015374700000000 ] - [ 0.0000000000000000, 0.0024919900000000, 0.0078614800000000 ] - [ 0.0000000000000000, -0.1698365100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0027805500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0032870900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010462100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013390100000000, 0.0010989400000000 ] - [ 0.0000000000000000, 0.0019896400000000, -0.0001260300000000 ] - [ 0.0000000000000000, -0.0013390100000000, -0.0010989400000000 ] - [ 0.0000000000000000, 0.0019896400000000, 0.0001260300000000 ] - [ 0.0000000000000000, -0.0016555800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004211300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009274400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001896600000000, 0.0000000000000000 ] - [ -0.0007763800000000, 0.0004840600000000, -0.0002074800000000 ] - [ -0.0006188000000000, -0.0006672700000000, -0.0000451600000000 ] - [ -0.0015094500000000, 0.0012915500000000, 0.0008570900000000 ] - [ -0.0004882400000000, -0.0008369000000000, -0.0002071300000000 ] - [ -0.0015094500000000, 0.0012915500000000, -0.0008570900000000 ] - [ -0.0004882400000000, -0.0008369000000000, 0.0002071300000000 ] - [ -0.0007763800000000, 0.0004840600000000, 0.0002074800000000 ] - [ -0.0006188000000000, -0.0006672700000000, 0.0000451600000000 ] - [ 0.0000000000000000, 0.2037942600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0032331200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012849200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022592500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006055900000000, -0.0027620400000000 ] - [ 0.0000000000000000, -0.0017264200000000, 0.0012547100000000 ] - [ 0.0000000000000000, -0.0006055900000000, 0.0027620400000000 ] - [ 0.0000000000000000, -0.0017264200000000, -0.0012547100000000 ] - [ 0.0007763800000000, 0.0004840600000000, -0.0002074800000000 ] - [ 0.0006188000000000, -0.0006672700000000, -0.0000451600000000 ] - [ 0.0015094500000000, 0.0012915500000000, 0.0008570900000000 ] - [ 0.0004882400000000, -0.0008369000000000, -0.0002071300000000 ] - [ 0.0015094500000000, 0.0012915500000000, -0.0008570900000000 ] - [ 0.0004882400000000, -0.0008369000000000, 0.0002071300000000 ] - [ 0.0007763800000000, 0.0004840600000000, 0.0002074800000000 ] - [ 0.0006188000000000, -0.0006672700000000, 0.0000451600000000 ] - [ -0.0004223100000000, -0.0009200000000000, -0.0006152100000000 ] - [ -0.0011754000000000, 0.0010523500000000, 0.0016546100000000 ] - [ -0.0008492900000000, -0.0019483300000000, 0.0005469800000000 ] - [ -0.0049648000000000, -0.0054787000000000, -0.0069440500000000 ] - [ -0.0008492900000000, -0.0019483300000000, -0.0005469800000000 ] - [ -0.0049648000000000, -0.0054787000000000, 0.0069440500000000 ] - [ -0.0004223100000000, -0.0009200000000000, 0.0006152100000000 ] - [ -0.0011754000000000, 0.0010523500000000, -0.0016546100000000 ] - [ 0.0000000000000000, -0.0010938400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011021600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008844300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008915300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024547300000000, 0.0000269700000000 ] - [ 0.0000000000000000, -0.0004074100000000, -0.0000759600000000 ] - [ 0.0000000000000000, 0.0024547300000000, -0.0000269700000000 ] - [ 0.0000000000000000, -0.0004074100000000, 0.0000759600000000 ] - [ 0.0004223100000000, -0.0009200000000000, -0.0006152100000000 ] - [ 0.0011754000000000, 0.0010523500000000, 0.0016546100000000 ] - [ 0.0008492900000000, -0.0019483300000000, 0.0005469800000000 ] - [ 0.0049648000000000, -0.0054787000000000, -0.0069440500000000 ] - [ 0.0008492900000000, -0.0019483300000000, -0.0005469800000000 ] - [ 0.0049648000000000, -0.0054787000000000, 0.0069440500000000 ] - [ 0.0004223100000000, -0.0009200000000000, 0.0006152100000000 ] - [ 0.0011754000000000, 0.0010523500000000, -0.0016546100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005495400000000, 0.0014478100000000, 0.0019785900000000 ] - [ -0.0005523000000000, 0.0014551000000000, 0.0006320500000000 ] - [ -0.0005478800000000, 0.0014557000000000, -0.0009198700000000 ] - [ -0.0003116200000000, 0.0013826100000000, -0.0003778300000000 ] - [ -0.0026865300000000, -0.0022629600000000, -0.0016022400000000 ] - [ -0.0006384100000000, -0.0013187600000000, 0.0000275800000000 ] - [ 0.0015761600000000, -0.0006380300000000, -0.0015669000000000 ] - [ -0.0004617000000000, -0.0015354300000000, -0.0000176300000000 ] - [ 0.0026865300000000, -0.0022629600000000, -0.0016022400000000 ] - [ 0.0006384100000000, -0.0013187600000000, 0.0000275800000000 ] - [ -0.0015761600000000, -0.0006380300000000, -0.0015669000000000 ] - [ 0.0004617000000000, -0.0015354300000000, -0.0000176300000000 ] - [ 0.0005495400000000, 0.0014478100000000, 0.0019785900000000 ] - [ 0.0005523000000000, 0.0014551000000000, 0.0006320500000000 ] - [ 0.0005478800000000, 0.0014557000000000, -0.0009198700000000 ] - [ 0.0003116200000000, 0.0013826100000000, -0.0003778300000000 ] - [ -0.0005406600000000, 0.0014503800000000, 0.0013019300000000 ] - [ -0.0005446700000000, 0.0014537700000000, 0.0001138200000000 ] - [ -0.0005321300000000, 0.0014252700000000, -0.0008243900000000 ] - [ -0.0005361000000000, 0.0014762800000000, -0.0001221900000000 ] - [ -0.0004415100000000, -0.0016747200000000, 0.0000228800000000 ] - [ -0.0001330000000000, -0.0011178800000000, -0.0001170100000000 ] - [ -0.0006468700000000, -0.0012116000000000, 0.0000234300000000 ] - [ -0.0009275100000000, -0.0018042300000000, -0.0001597800000000 ] - [ 0.0004415100000000, -0.0016747200000000, 0.0000228800000000 ] - [ 0.0001330000000000, -0.0011178800000000, -0.0001170100000000 ] - [ 0.0006468700000000, -0.0012116000000000, 0.0000234300000000 ] - [ 0.0009275100000000, -0.0018042300000000, -0.0001597800000000 ] - [ 0.0005406600000000, 0.0014503800000000, 0.0013019300000000 ] - [ 0.0005446700000000, 0.0014537700000000, 0.0001138200000000 ] - [ 0.0005321300000000, 0.0014252700000000, -0.0008243900000000 ] - [ 0.0005361000000000, 0.0014762800000000, -0.0001221900000000 ] - [ 0.0000000000000000, -0.0012809300000000, 0.0001665700000000 ] - [ 0.0000000000000000, 0.0028182100000000, -0.0036779300000000 ] - [ 0.0000000000000000, 0.0024274700000000, 0.0001569000000000 ] - [ 0.0000000000000000, -0.0017600600000000, -0.0037332600000000 ] - [ 0.0000000000000000, -0.0009682800000000, 0.0179429600000000 ] - [ 0.0000000000000000, -0.0005650500000000, 0.0007208500000000 ] - [ 0.0000000000000000, -0.0006294800000000, -0.0034355700000000 ] - [ 0.0000000000000000, -0.0004841100000000, -0.0008820400000000 ] - [ 0.0000000000000000, 0.0004290000000000, 0.0001463300000000 ] - [ 0.0000000000000000, 0.0006391300000000, 0.0000527200000000 ] - [ 0.0000000000000000, 0.0007076800000000, 0.0001601900000000 ] - [ 0.0000000000000000, 0.0005169500000000, -0.0000350700000000 ] - [ 0.0000000000000000, -0.0005589200000000, 0.0017792600000000 ] - [ 0.0000000000000000, -0.0005672200000000, 0.0004362500000000 ] - [ 0.0000000000000000, -0.0005568100000000, -0.0021704700000000 ] - [ 0.0000000000000000, -0.0005832700000000, -0.0004595100000000 ] - [ 0.0000066500000000, 0.0005287800000000, 0.0009622600000000 ] - [ -0.0006032400000000, -0.0000963500000000, 0.0001287300000000 ] - [ -0.0011867800000000, -0.0003764400000000, -0.0007981900000000 ] - [ -0.0007295100000000, 0.0000748400000000, -0.0001658900000000 ] - [ -0.0001997800000000, 0.0003767500000000, -0.0007923100000000 ] - [ -0.0006661200000000, -0.0000644000000000, -0.0001747100000000 ] - [ -0.0013991400000000, -0.0005303200000000, 0.0009614000000000 ] - [ -0.0006710300000000, 0.0000549800000000, 0.0002113600000000 ] - [ 0.0000000000000000, -0.0003805200000000, -0.0173117200000000 ] - [ 0.0000000000000000, -0.0007797400000000, -0.0002166800000000 ] - [ 0.0000000000000000, -0.0007706300000000, 0.0023502400000000 ] - [ 0.0000000000000000, -0.0009826800000000, 0.0002718800000000 ] - [ 0.0000000000000000, 0.0035286700000000, 0.0008961500000000 ] - [ 0.0000000000000000, -0.0004459500000000, 0.0004398900000000 ] - [ 0.0000000000000000, -0.0019801000000000, 0.0008926800000000 ] - [ 0.0000000000000000, 0.0020672400000000, 0.0005519400000000 ] - [ -0.0000066500000000, 0.0005287800000000, 0.0009622600000000 ] - [ 0.0006032400000000, -0.0000963500000000, 0.0001287300000000 ] - [ 0.0011867800000000, -0.0003764400000000, -0.0007981900000000 ] - [ 0.0007295100000000, 0.0000748400000000, -0.0001658900000000 ] - [ 0.0001997800000000, 0.0003767500000000, -0.0007923100000000 ] - [ 0.0006661200000000, -0.0000644000000000, -0.0001747100000000 ] - [ 0.0013991400000000, -0.0005303200000000, 0.0009614000000000 ] - [ 0.0006710300000000, 0.0000549800000000, 0.0002113600000000 ] - [ -0.0008518700000000, 0.0003763800000000, 0.0004677200000000 ] - [ -0.0006607200000000, -0.0002693800000000, 0.0016174200000000 ] - [ -0.0005402000000000, -0.0002404100000000, -0.0004753500000000 ] - [ 0.0010806200000000, 0.0054754100000000, 0.0002029500000000 ] - [ -0.0008484900000000, 0.0002477300000000, -0.0004750500000000 ] - [ -0.0024743500000000, -0.0054544200000000, 0.0002348000000000 ] - [ -0.0005479900000000, -0.0003959200000000, 0.0004859400000000 ] - [ -0.0006733600000000, 0.0003898700000000, 0.0016635400000000 ] - [ 0.0000000000000000, -0.0007818100000000, -0.0003702400000000 ] - [ 0.0000000000000000, -0.0007779800000000, -0.0003711600000000 ] - [ 0.0000000000000000, -0.0007837900000000, 0.0004367200000000 ] - [ 0.0000000000000000, -0.0007799100000000, 0.0004375800000000 ] - [ 0.0000000000000000, 0.0007556100000000, -0.0000345400000000 ] - [ 0.0000000000000000, 0.0008509700000000, -0.0000032600000000 ] - [ 0.0000000000000000, 0.0008141700000000, -0.0000381300000000 ] - [ 0.0000000000000000, 0.0007012900000000, 0.0000063200000000 ] - [ 0.0008518700000000, 0.0003763800000000, 0.0004677200000000 ] - [ 0.0006607200000000, -0.0002693800000000, 0.0016174200000000 ] - [ 0.0005402000000000, -0.0002404100000000, -0.0004753500000000 ] - [ -0.0010806200000000, 0.0054754100000000, 0.0002029500000000 ] - [ 0.0008484900000000, 0.0002477300000000, -0.0004750500000000 ] - [ 0.0024743500000000, -0.0054544200000000, 0.0002348000000000 ] - [ 0.0005479900000000, -0.0003959200000000, 0.0004859400000000 ] - [ 0.0006733600000000, 0.0003898700000000, 0.0016635400000000 ]