# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ceb7367-e70d-49e3-9466-64f7f98c3a66/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 Ca3CdO4 / Cmmm (65) / materials id 755287](https://mdr.nims.go.jp/datasets/8c019d30-187e-4e1c-a574-abbff30b538a) ## 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: "Cmmm" number: 65 Hall_symbol: "-C 2 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.339090090000000, -4.746529540000000, 0.000000000000000 ] # a - [ 3.339090090000000, 4.746529540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.369368920000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: O # 5 coordinates: [ 0.253737860000000, 0.746262140000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.746251630000000, 0.746251630000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.253748370000000, 0.253748370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.746262140000000, 0.253737860000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.149741392572011, -0.105340121827199, 0.000000000000000 ] # a* - [ 0.149741392572011, 0.105340121827199, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.296791483433046 ] # c*unit_cell: lattice: - [ 6.678180180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.493059080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.369368920000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.246262140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.746251630000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.253748370000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.753737860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.746262140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 14 coordinates: [ 0.246251630000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.753748370000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.253737860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 12supercell: lattice: - [ 13.356360360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.493059080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.108106760000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.375000000000000, 0.750000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.875000000000000, 0.750000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 11 coordinates: [ 0.375000000000000, 0.750000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 12 coordinates: [ 0.875000000000000, 0.750000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 13 coordinates: [ 0.125000000000000, 0.750000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.625000000000000, 0.750000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.125000000000000, 0.750000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 18 coordinates: [ 0.625000000000000, 0.750000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 25 coordinates: [ 0.125000000000000, 0.250000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 26 coordinates: [ 0.625000000000000, 0.250000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 27 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 28 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 29 coordinates: [ 0.125000000000000, 0.250000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 30 coordinates: [ 0.625000000000000, 0.250000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 31 coordinates: [ 0.375000000000000, 0.250000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 32 coordinates: [ 0.875000000000000, 0.250000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 33 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 34 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 35 coordinates: [ 0.375000000000000, 0.250000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 36 coordinates: [ 0.875000000000000, 0.250000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 45 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 46 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 112.411000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.246262140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.246262140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.246262140000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.246262140000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.246262140000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.246262140000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.373125815000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.873125815000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.373125815000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.873125815000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.373125815000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.873125815000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.126874185000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.626874185000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.126874185000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.626874185000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.126874185000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.626874185000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.753737860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.753737860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.753737860000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.753737860000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.753737860000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.753737860000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.746262140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.746262140000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.746262140000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.746262140000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.746262140000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.746262140000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.123125815000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.623125815000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.123125815000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 82 coordinates: [ 0.623125815000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 83 coordinates: [ 0.123125815000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.623125815000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.376874185000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.876874185000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.376874185000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.876874185000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.376874185000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.876874185000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.253737860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.253737860000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.253737860000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.253737860000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.253737860000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.253737860000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 67born_effective_charge:- # 1 (Ca) - [ 2.579953970000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.511453720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.383756790000000 ]- # 2 (Ca) - [ 2.359008600000000, 0.136354210000000, 0.000000000000000 ] - [ 0.141506300000000, 2.367730310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375537680000000 ]- # 3 (Ca) - [ 2.359008600000000, -0.136354210000000, 0.000000000000000 ] - [ -0.141506300000000, 2.367730310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.375537680000000 ]- # 4 (Cd) - [ 2.154728340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.294628260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.443695000000000 ]- # 5 (O) - [ -2.299251340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.483832120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.325090780000000 ]- # 6 (O) - [ -2.427098420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.286939170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.464172790000000 ]- # 7 (O) - [ -2.427098420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.286939170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.464172790000000 ]- # 8 (O) - [ -2.299251340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.483832120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.325090780000000 ]dielectric_constant: - [ 4.285198240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.315186050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.350080880000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0852345800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0036616400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0091842500000000, 0.0000000000000000, -0.0000263200000000 ] - [ 0.0025125200000000, 0.0000000000000000, -0.0000013300000000 ] - [ -0.0091842500000000, 0.0000000000000000, 0.0000263200000000 ] - [ 0.0025125200000000, 0.0000000000000000, 0.0000013300000000 ] - [ 0.0000884200000000, -0.0096040800000000, 0.0050845200000000 ] - [ 0.0023148600000000, 0.0008131100000000, -0.0006268500000000 ] - [ -0.0014929400000000, -0.0008517800000000, 0.0000000000000000 ] - [ 0.0014962100000000, 0.0002944900000000, 0.0000000000000000 ] - [ 0.0000884200000000, -0.0096040800000000, -0.0050845200000000 ] - [ 0.0023148600000000, 0.0008131100000000, 0.0006268500000000 ] - [ 0.0001341700000000, 0.0095618000000000, -0.0050768700000000 ] - [ 0.0023228400000000, -0.0008153600000000, 0.0006395800000000 ] - [ -0.0015048900000000, 0.0008489100000000, 0.0000000000000000 ] - [ 0.0014994300000000, -0.0002901500000000, 0.0000000000000000 ] - [ 0.0001341700000000, 0.0095618000000000, 0.0050768700000000 ] - [ 0.0023228400000000, -0.0008153600000000, -0.0006395800000000 ] - [ 0.0002344200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002229000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001463000000000, 0.0000000000000000, -0.0003503700000000 ] - [ 0.0001258700000000, 0.0000000000000000, 0.0003521400000000 ] - [ 0.0001463000000000, 0.0000000000000000, 0.0003503700000000 ] - [ 0.0001258700000000, 0.0000000000000000, -0.0003521400000000 ] - [ 0.0001341700000000, -0.0095618000000000, -0.0050768700000000 ] - [ 0.0023228400000000, 0.0008153600000000, 0.0006395800000000 ] - [ -0.0015048900000000, -0.0008489100000000, 0.0000000000000000 ] - [ 0.0014994300000000, 0.0002901500000000, 0.0000000000000000 ] - [ 0.0001341700000000, -0.0095618000000000, 0.0050768700000000 ] - [ 0.0023228400000000, 0.0008153600000000, -0.0006395800000000 ] - [ 0.0000884200000000, 0.0096040800000000, 0.0050845200000000 ] - [ 0.0023148600000000, -0.0008131100000000, -0.0006268500000000 ] - [ -0.0014929400000000, 0.0008517800000000, 0.0000000000000000 ] - [ 0.0014962100000000, -0.0002944900000000, 0.0000000000000000 ] - [ 0.0000884200000000, 0.0096040800000000, -0.0050845200000000 ] - [ 0.0023148600000000, -0.0008131100000000, 0.0006268500000000 ] - [ 0.0149197000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0151312400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028846900000000, 0.0000000000000000, -0.0030768100000000 ] - [ 0.0028686600000000, 0.0000000000000000, 0.0030144200000000 ] - [ 0.0028846900000000, 0.0000000000000000, 0.0030768100000000 ] - [ 0.0028686600000000, 0.0000000000000000, -0.0030144200000000 ] - [ -0.0017151900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015948000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015148500000000, 0.0000000000000000, -0.0000399400000000 ] - [ 0.0013253200000000, 0.0000000000000000, -0.0000260500000000 ] - [ -0.0015148500000000, 0.0000000000000000, 0.0000399400000000 ] - [ 0.0013253200000000, 0.0000000000000000, 0.0000260500000000 ] - [ 0.0103585000000000, 0.0016973500000000, 0.0000000000000000 ] - [ -0.0022399600000000, 0.0017122200000000, 0.0000000000000000 ] - [ 0.0032364500000000, 0.0017123700000000, -0.0000129100000000 ] - [ -0.0018015900000000, 0.0017107600000000, -0.0000187300000000 ] - [ 0.0032364500000000, 0.0017123700000000, 0.0000129100000000 ] - [ -0.0018015900000000, 0.0017107600000000, 0.0000187300000000 ] - [ 0.0116156500000000, 0.0000000000000000, 0.0030259800000000 ] - [ -0.0019701300000000, 0.0000000000000000, 0.0007975400000000 ] - [ 0.0039907100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000683900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0116156500000000, 0.0000000000000000, -0.0030259800000000 ] - [ -0.0019701300000000, 0.0000000000000000, -0.0007975400000000 ] - [ 0.0080445700000000, 0.0000000000000000, -0.0024634200000000 ] - [ -0.0050300700000000, 0.0000000000000000, -0.0007745700000000 ] - [ 0.0009655500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0030992200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0080445700000000, 0.0000000000000000, 0.0024634200000000 ] - [ -0.0050300700000000, 0.0000000000000000, 0.0007745700000000 ] - [ 0.0103585000000000, -0.0016973500000000, 0.0000000000000000 ] - [ -0.0022399600000000, -0.0017122200000000, 0.0000000000000000 ] - [ 0.0032364500000000, -0.0017123700000000, -0.0000129100000000 ] - [ -0.0018015900000000, -0.0017107600000000, -0.0000187300000000 ] - [ 0.0032364500000000, -0.0017123700000000, 0.0000129100000000 ] - [ -0.0018015900000000, -0.0017107600000000, 0.0000187300000000 ] - [ -0.0022875000000000, -0.0014692300000000, 0.0000000000000000 ] - [ -0.0022944400000000, 0.0049177700000000, 0.0000000000000000 ] - [ -0.0008517600000000, 0.0003171800000000, 0.0011048700000000 ] - [ -0.0008435300000000, 0.0031073000000000, -0.0011382800000000 ] - [ -0.0008517600000000, 0.0003171800000000, -0.0011048700000000 ] - [ -0.0008435300000000, 0.0031073000000000, 0.0011382800000000 ] - [ 0.0029925900000000, 0.0000000000000000, 0.0002520400000000 ] - [ 0.0001422400000000, 0.0000000000000000, -0.0002998400000000 ] - [ 0.0025316000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004710900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029925900000000, 0.0000000000000000, -0.0002520400000000 ] - [ 0.0001422400000000, 0.0000000000000000, 0.0002998400000000 ] - [ -0.0000457400000000, 0.0000000000000000, -0.0002038400000000 ] - [ -0.0029194300000000, 0.0000000000000000, 0.0003361300000000 ] - [ -0.0005003500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0025620800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000457400000000, 0.0000000000000000, 0.0002038400000000 ] - [ -0.0029194300000000, 0.0000000000000000, -0.0003361300000000 ] - [ -0.0022875000000000, 0.0014692300000000, 0.0000000000000000 ] - [ -0.0022944400000000, -0.0049177700000000, 0.0000000000000000 ] - [ -0.0008517600000000, -0.0003171800000000, 0.0011048700000000 ] - [ -0.0008435300000000, -0.0031073000000000, -0.0011382800000000 ] - [ -0.0008517600000000, -0.0003171800000000, -0.0011048700000000 ] - [ -0.0008435300000000, -0.0031073000000000, 0.0011382800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0998236600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004518700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0041676100000000, -0.0000367100000000 ] - [ 0.0000000000000000, -0.0003269900000000, -0.0000055900000000 ] - [ 0.0000000000000000, -0.0041676100000000, 0.0000367100000000 ] - [ 0.0000000000000000, -0.0003269900000000, 0.0000055900000000 ] - [ -0.0097409000000000, 0.0068515000000000, -0.0097488600000000 ] - [ 0.0005961500000000, -0.0000258200000000, -0.0003274100000000 ] - [ -0.0006906300000000, -0.0000060700000000, 0.0000000000000000 ] - [ 0.0002584700000000, -0.0000060700000000, 0.0000000000000000 ] - [ -0.0097409000000000, 0.0068515000000000, 0.0097488600000000 ] - [ 0.0005961500000000, -0.0000258200000000, 0.0003274100000000 ] - [ 0.0097409000000000, 0.0068515000000000, -0.0097488600000000 ] - [ -0.0005961500000000, -0.0000258200000000, -0.0003274100000000 ] - [ 0.0006906300000000, -0.0000060700000000, 0.0000000000000000 ] - [ -0.0002584700000000, -0.0000060700000000, 0.0000000000000000 ] - [ 0.0097409000000000, 0.0068515000000000, 0.0097488600000000 ] - [ -0.0005961500000000, -0.0000258200000000, 0.0003274100000000 ] - [ -0.0000106300000000, 0.0021689300000000, 0.0000000000000000 ] - [ 0.0000106300000000, 0.0021689300000000, 0.0000000000000000 ] - [ -0.0000010900000000, 0.0008668200000000, 0.0000029100000000 ] - [ 0.0000010900000000, 0.0008668200000000, 0.0000029100000000 ] - [ -0.0000010900000000, 0.0008668200000000, -0.0000029100000000 ] - [ 0.0000010900000000, 0.0008668200000000, -0.0000029100000000 ] - [ -0.0098437900000000, 0.0068773900000000, 0.0098445800000000 ] - [ 0.0005956300000000, -0.0000277200000000, 0.0003296100000000 ] - [ -0.0007035700000000, -0.0000080200000000, 0.0000000000000000 ] - [ 0.0002581800000000, -0.0000090500000000, 0.0000000000000000 ] - [ -0.0098437900000000, 0.0068773900000000, -0.0098445800000000 ] - [ 0.0005956300000000, -0.0000277200000000, -0.0003296100000000 ] - [ 0.0098437900000000, 0.0068773900000000, 0.0098445800000000 ] - [ -0.0005956300000000, -0.0000277200000000, 0.0003296100000000 ] - [ 0.0007035700000000, -0.0000080200000000, 0.0000000000000000 ] - [ -0.0002581800000000, -0.0000090500000000, 0.0000000000000000 ] - [ 0.0098437900000000, 0.0068773900000000, -0.0098445800000000 ] - [ -0.0005956300000000, -0.0000277200000000, -0.0003296100000000 ] - [ 0.0000348000000000, -0.0031886900000000, 0.0000000000000000 ] - [ -0.0000348000000000, -0.0031886900000000, 0.0000000000000000 ] - [ 0.0000074200000000, -0.0005868100000000, -0.0000412000000000 ] - [ -0.0000074200000000, -0.0005868100000000, -0.0000412000000000 ] - [ 0.0000074200000000, -0.0005868100000000, 0.0000412000000000 ] - [ -0.0000074200000000, -0.0005868100000000, 0.0000412000000000 ] - [ 0.0000000000000000, 0.0128822300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004186800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021135100000000, -0.0000385100000000 ] - [ 0.0000000000000000, 0.0002738400000000, -0.0000309000000000 ] - [ 0.0000000000000000, 0.0021135100000000, 0.0000385100000000 ] - [ 0.0000000000000000, 0.0002738400000000, 0.0000309000000000 ] - [ 0.0000000000000000, 0.0137302800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017057800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011373500000000, -0.0028054400000000 ] - [ 0.0000000000000000, 0.0016914200000000, -0.0000946300000000 ] - [ 0.0000000000000000, 0.0011373500000000, 0.0028054400000000 ] - [ 0.0000000000000000, 0.0016914200000000, 0.0000946300000000 ] - [ 0.0015014100000000, 0.0087008200000000, 0.0000051500000000 ] - [ 0.0015104500000000, 0.0005202700000000, 0.0000218900000000 ] - [ 0.0015001900000000, 0.0008064700000000, 0.0000000000000000 ] - [ 0.0014958500000000, 0.0003707300000000, 0.0000000000000000 ] - [ 0.0015014100000000, 0.0087008200000000, -0.0000051500000000 ] - [ 0.0015104500000000, 0.0005202700000000, -0.0000218900000000 ] - [ -0.0015014100000000, 0.0087008200000000, 0.0000051500000000 ] - [ -0.0015104500000000, 0.0005202700000000, 0.0000218900000000 ] - [ -0.0015001900000000, 0.0008064700000000, 0.0000000000000000 ] - [ -0.0014958500000000, 0.0003707300000000, 0.0000000000000000 ] - [ -0.0015014100000000, 0.0087008200000000, -0.0000051500000000 ] - [ -0.0015104500000000, 0.0005202700000000, -0.0000218900000000 ] - [ 0.0000000000000000, 0.0086481100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0017077600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022813200000000, 0.0027491100000000 ] - [ 0.0000000000000000, -0.0017128000000000, 0.0000674400000000 ] - [ 0.0000000000000000, -0.0022813200000000, -0.0027491100000000 ] - [ 0.0000000000000000, -0.0017128000000000, -0.0000674400000000 ] - [ -0.0029517500000000, 0.0015107500000000, 0.0000000000000000 ] - [ 0.0029517500000000, 0.0015107500000000, 0.0000000000000000 ] - [ -0.0010677900000000, 0.0017811800000000, 0.0008374300000000 ] - [ 0.0010677900000000, 0.0017811800000000, 0.0008374300000000 ] - [ -0.0010677900000000, 0.0017811800000000, -0.0008374300000000 ] - [ 0.0010677900000000, 0.0017811800000000, -0.0008374300000000 ] - [ 0.0015053800000000, -0.0042573700000000, 0.0000259300000000 ] - [ 0.0015114700000000, -0.0005138400000000, 0.0000203900000000 ] - [ 0.0015041800000000, -0.0009487300000000, 0.0000000000000000 ] - [ 0.0014955000000000, -0.0003796500000000, 0.0000000000000000 ] - [ 0.0015053800000000, -0.0042573700000000, -0.0000259300000000 ] - [ 0.0015114700000000, -0.0005138400000000, -0.0000203900000000 ] - [ -0.0015053800000000, -0.0042573700000000, 0.0000259300000000 ] - [ -0.0015114700000000, -0.0005138400000000, 0.0000203900000000 ] - [ -0.0015041800000000, -0.0009487300000000, 0.0000000000000000 ] - [ -0.0014955000000000, -0.0003796500000000, 0.0000000000000000 ] - [ -0.0015053800000000, -0.0042573700000000, -0.0000259300000000 ] - [ -0.0015114700000000, -0.0005138400000000, -0.0000203900000000 ] - [ 0.0029822700000000, -0.0018793400000000, 0.0000000000000000 ] - [ -0.0029822700000000, -0.0018793400000000, 0.0000000000000000 ] - [ 0.0010777000000000, -0.0016161900000000, -0.0008745000000000 ] - [ -0.0010777000000000, -0.0016161900000000, -0.0008745000000000 ] - [ 0.0010777000000000, -0.0016161900000000, 0.0008745000000000 ] - [ -0.0010777000000000, -0.0016161900000000, 0.0008745000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0962649100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015786600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0201372400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007623200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0198270500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007608800000000 ] - [ 0.0049617800000000, -0.0092993900000000, 0.0011202600000000 ] - [ -0.0004940200000000, -0.0005644400000000, -0.0004838500000000 ] - [ 0.0000101100000000, -0.0000010700000000, 0.0025918700000000 ] - [ 0.0000000400000000, -0.0000001900000000, 0.0009632000000000 ] - [ -0.0049358400000000, 0.0092572100000000, 0.0011689000000000 ] - [ 0.0004910200000000, 0.0005628000000000, -0.0004754500000000 ] - [ -0.0049617800000000, -0.0092993900000000, 0.0011202600000000 ] - [ 0.0004940200000000, -0.0005644400000000, -0.0004838500000000 ] - [ -0.0000101100000000, -0.0000010700000000, 0.0025918700000000 ] - [ -0.0000000400000000, -0.0000001900000000, 0.0009632000000000 ] - [ 0.0049358400000000, 0.0092572100000000, 0.0011689000000000 ] - [ -0.0004910200000000, 0.0005628000000000, -0.0004754500000000 ] - [ 0.0000033100000000, 0.0000000000000000, -0.0009313300000000 ] - [ -0.0000033100000000, 0.0000000000000000, -0.0009313300000000 ] - [ -0.0003574300000000, 0.0000000000000000, 0.0004613200000000 ] - [ 0.0003574300000000, 0.0000000000000000, 0.0004613200000000 ] - [ 0.0003581000000000, 0.0000000000000000, 0.0004615200000000 ] - [ -0.0003581000000000, 0.0000000000000000, 0.0004615200000000 ] - [ -0.0049617800000000, 0.0092993900000000, 0.0011202600000000 ] - [ 0.0004940200000000, 0.0005644400000000, -0.0004838500000000 ] - [ -0.0000101100000000, 0.0000010700000000, 0.0025918700000000 ] - [ -0.0000000400000000, 0.0000001900000000, 0.0009632000000000 ] - [ 0.0049358400000000, -0.0092572100000000, 0.0011689000000000 ] - [ -0.0004910200000000, -0.0005628000000000, -0.0004754500000000 ] - [ 0.0049617800000000, 0.0092993900000000, 0.0011202600000000 ] - [ -0.0004940200000000, 0.0005644400000000, -0.0004838500000000 ] - [ 0.0000101100000000, 0.0000010700000000, 0.0025918700000000 ] - [ 0.0000000400000000, 0.0000001900000000, 0.0009632000000000 ] - [ -0.0049358400000000, -0.0092572100000000, 0.0011689000000000 ] - [ 0.0004910200000000, -0.0005628000000000, -0.0004754500000000 ] - [ 0.0000162900000000, 0.0000000000000000, -0.0083247200000000 ] - [ -0.0000162900000000, 0.0000000000000000, -0.0083247200000000 ] - [ -0.0024489800000000, 0.0000000000000000, 0.0034498400000000 ] - [ 0.0024489800000000, 0.0000000000000000, 0.0034498400000000 ] - [ 0.0024440600000000, 0.0000000000000000, 0.0035320100000000 ] - [ -0.0024440600000000, 0.0000000000000000, 0.0035320100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011198900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003332500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006028200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001361700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006904800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001974400000000 ] - [ 0.0000000000000000, 0.0016888900000000, 0.0095356100000000 ] - [ 0.0000000000000000, 0.0017159000000000, 0.0006103200000000 ] - [ 0.0000000000000000, -0.0011684200000000, -0.0029919300000000 ] - [ 0.0000000000000000, 0.0015027800000000, -0.0003254100000000 ] - [ 0.0000000000000000, 0.0045501800000000, -0.0029457700000000 ] - [ 0.0000000000000000, 0.0019176400000000, -0.0002940000000000 ] - [ 0.0019238800000000, 0.0000000000000000, 0.0109820800000000 ] - [ 0.0033920500000000, 0.0000000000000000, 0.0004885900000000 ] - [ 0.0014953600000000, 0.0000000000000000, -0.0051260900000000 ] - [ 0.0015123300000000, 0.0000000000000000, -0.0010192100000000 ] - [ 0.0016699000000000, 0.0000000000000000, 0.0103833000000000 ] - [ -0.0003493900000000, 0.0000000000000000, 0.0004508000000000 ] - [ -0.0019238800000000, 0.0000000000000000, 0.0109820800000000 ] - [ -0.0033920500000000, 0.0000000000000000, 0.0004885900000000 ] - [ -0.0014953600000000, 0.0000000000000000, -0.0051260900000000 ] - [ -0.0015123300000000, 0.0000000000000000, -0.0010192100000000 ] - [ -0.0016699000000000, 0.0000000000000000, 0.0103833000000000 ] - [ 0.0003493900000000, 0.0000000000000000, 0.0004508000000000 ] - [ 0.0000000000000000, -0.0016888900000000, 0.0095356100000000 ] - [ 0.0000000000000000, -0.0017159000000000, 0.0006103200000000 ] - [ 0.0000000000000000, 0.0011684200000000, -0.0029919300000000 ] - [ 0.0000000000000000, -0.0015027800000000, -0.0003254100000000 ] - [ 0.0000000000000000, -0.0045501800000000, -0.0029457700000000 ] - [ 0.0000000000000000, -0.0019176400000000, -0.0002940000000000 ] - [ -0.0000028400000000, 0.0017091200000000, 0.0025495100000000 ] - [ 0.0000028400000000, 0.0017091200000000, 0.0025495100000000 ] - [ 0.0009488600000000, 0.0028202100000000, -0.0013046900000000 ] - [ -0.0009488600000000, 0.0028202100000000, -0.0013046900000000 ] - [ -0.0009485900000000, 0.0005912600000000, -0.0012785800000000 ] - [ 0.0009485900000000, 0.0005912600000000, -0.0012785800000000 ] - [ 0.0016842500000000, 0.0000000000000000, 0.0007969700000000 ] - [ 0.0013972600000000, 0.0000000000000000, 0.0003079800000000 ] - [ 0.0015184000000000, 0.0000000000000000, -0.0015424300000000 ] - [ 0.0015087100000000, 0.0000000000000000, -0.0005765400000000 ] - [ 0.0013521400000000, 0.0000000000000000, 0.0007379500000000 ] - [ 0.0016542300000000, 0.0000000000000000, 0.0002680000000000 ] - [ -0.0016842500000000, 0.0000000000000000, 0.0007969700000000 ] - [ -0.0013972600000000, 0.0000000000000000, 0.0003079800000000 ] - [ -0.0015184000000000, 0.0000000000000000, -0.0015424300000000 ] - [ -0.0015087100000000, 0.0000000000000000, -0.0005765400000000 ] - [ -0.0013521400000000, 0.0000000000000000, 0.0007379500000000 ] - [ -0.0016542300000000, 0.0000000000000000, 0.0002680000000000 ] - [ -0.0000028400000000, -0.0017091200000000, 0.0025495100000000 ] - [ 0.0000028400000000, -0.0017091200000000, 0.0025495100000000 ] - [ 0.0009488600000000, -0.0028202100000000, -0.0013046900000000 ] - [ -0.0009488600000000, -0.0028202100000000, -0.0013046900000000 ] - [ -0.0009485900000000, -0.0005912600000000, -0.0012785800000000 ] - [ 0.0009485900000000, -0.0005912600000000, -0.0012785800000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001377300000000, -0.0097733900000000, 0.0049306000000000 ] - [ 0.0023108900000000, 0.0005911600000000, -0.0004983400000000 ] - [ 0.0001377300000000, -0.0097733900000000, -0.0049306000000000 ] - [ 0.0023108900000000, 0.0005911600000000, 0.0004983400000000 ] - [ -0.0014957700000000, -0.0007057800000000, 0.0000000000000000 ] - [ 0.0014878500000000, 0.0002572800000000, 0.0000000000000000 ] - [ -0.0923684200000000, 0.0097818800000000, 0.0000000000000000 ] - [ 0.0028671600000000, 0.0001339700000000, 0.0000000000000000 ] - [ -0.0086778500000000, -0.0003737600000000, -0.0000506800000000 ] - [ 0.0021721800000000, 0.0000328500000000, 0.0000028100000000 ] - [ -0.0086778500000000, -0.0003737600000000, 0.0000506800000000 ] - [ 0.0021721800000000, 0.0000328500000000, -0.0000028100000000 ] - [ 0.0204681800000000, -0.0001597200000000, 0.0000000000000000 ] - [ 0.0207588200000000, -0.0001495900000000, 0.0000000000000000 ] - [ 0.0028556800000000, -0.0001641900000000, -0.0032167700000000 ] - [ 0.0028537900000000, -0.0001669600000000, 0.0032251300000000 ] - [ 0.0028556800000000, -0.0001641900000000, 0.0032167700000000 ] - [ 0.0028537900000000, -0.0001669600000000, -0.0032251300000000 ] - [ 0.0023199300000000, 0.0005827300000000, 0.0004892900000000 ] - [ 0.0000929800000000, -0.0097966200000000, -0.0049659800000000 ] - [ 0.0023199300000000, 0.0005827300000000, -0.0004892900000000 ] - [ 0.0000929800000000, -0.0097966200000000, 0.0049659800000000 ] - [ 0.0014981100000000, 0.0002552800000000, 0.0000000000000000 ] - [ -0.0015021700000000, -0.0007057100000000, 0.0000000000000000 ] - [ 0.0001851100000000, 0.0003545100000000, 0.0000000000000000 ] - [ 0.0001873100000000, 0.0003482000000000, 0.0000000000000000 ] - [ 0.0001165800000000, 0.0002752800000000, -0.0003666300000000 ] - [ 0.0001233600000000, 0.0002782600000000, 0.0003655100000000 ] - [ 0.0001165800000000, 0.0002752800000000, 0.0003666300000000 ] - [ 0.0001233600000000, 0.0002782600000000, -0.0003655100000000 ] - [ -0.0020251200000000, 0.0006746300000000, 0.0000000000000000 ] - [ 0.0016250500000000, -0.0001501700000000, 0.0000000000000000 ] - [ -0.0015531400000000, 0.0005866200000000, -0.0000023800000000 ] - [ 0.0013253000000000, -0.0000477300000000, -0.0000001300000000 ] - [ -0.0015531400000000, 0.0005866200000000, 0.0000023800000000 ] - [ 0.0013253000000000, -0.0000477300000000, 0.0000001300000000 ] - [ 0.0017421600000000, -0.0005123300000000, 0.0005468600000000 ] - [ -0.0003409800000000, 0.0079929200000000, -0.0033908500000000 ] - [ 0.0017421600000000, -0.0005123300000000, -0.0005468600000000 ] - [ -0.0003409800000000, 0.0079929200000000, 0.0033908500000000 ] - [ 0.0011828400000000, -0.0002135000000000, 0.0000000000000000 ] - [ -0.0011861700000000, 0.0006077800000000, 0.0000000000000000 ] - [ -0.0003019800000000, 0.0079583100000000, 0.0034170600000000 ] - [ 0.0017459700000000, -0.0005130100000000, -0.0005191400000000 ] - [ -0.0003019800000000, 0.0079583100000000, -0.0034170600000000 ] - [ 0.0017459700000000, -0.0005130100000000, 0.0005191400000000 ] - [ -0.0011813000000000, 0.0006068000000000, 0.0000000000000000 ] - [ 0.0011860300000000, -0.0002115900000000, 0.0000000000000000 ] - [ 0.0012038800000000, 0.0020509700000000, -0.0001308300000000 ] - [ -0.0011772300000000, 0.0016436000000000, 0.0002900500000000 ] - [ 0.0012038800000000, 0.0020509700000000, 0.0001308300000000 ] - [ -0.0011772300000000, 0.0016436000000000, -0.0002900500000000 ] - [ 0.0009459900000000, 0.0014522500000000, 0.0000000000000000 ] - [ -0.0009435200000000, 0.0016171400000000, 0.0000000000000000 ] - [ 0.0115451900000000, 0.0003318900000000, 0.0000000000000000 ] - [ -0.0006544300000000, 0.0000208800000000, 0.0000000000000000 ] - [ 0.0048870000000000, -0.0001562600000000, -0.0002722000000000 ] - [ -0.0001667400000000, 0.0000056200000000, 0.0000034600000000 ] - [ 0.0048870000000000, -0.0001562600000000, 0.0002722000000000 ] - [ -0.0001667400000000, 0.0000056200000000, -0.0000034600000000 ] - [ -0.0039795500000000, 0.0027979300000000, 0.0000000000000000 ] - [ -0.0038311200000000, -0.0028536700000000, 0.0000000000000000 ] - [ -0.0020897200000000, 0.0009709400000000, 0.0010317500000000 ] - [ -0.0026643700000000, -0.0011117000000000, -0.0013267800000000 ] - [ -0.0020897200000000, 0.0009709400000000, -0.0010317500000000 ] - [ -0.0026643700000000, -0.0011117000000000, 0.0013267800000000 ] - [ 0.0101711900000000, -0.0031088800000000, 0.0000402000000000 ] - [ -0.0033688100000000, -0.0015919400000000, 0.0009993500000000 ] - [ 0.0101711900000000, -0.0031088800000000, -0.0000402000000000 ] - [ -0.0033688100000000, -0.0015919400000000, -0.0009993500000000 ] - [ 0.0019779800000000, -0.0015258700000000, 0.0000000000000000 ] - [ -0.0019164000000000, -0.0015999100000000, 0.0000000000000000 ] - [ -0.0033649300000000, 0.0018265100000000, -0.0009666300000000 ] - [ 0.0106791400000000, 0.0002989400000000, -0.0005406400000000 ] - [ -0.0033649300000000, 0.0018265100000000, 0.0009666300000000 ] - [ 0.0106791400000000, 0.0002989400000000, 0.0005406400000000 ] - [ -0.0019263200000000, 0.0018177100000000, 0.0000000000000000 ] - [ 0.0019818600000000, 0.0018988400000000, 0.0000000000000000 ] - [ -0.0007898800000000, -0.0028280600000000, 0.0000000000000000 ] - [ -0.0009518200000000, 0.0028269600000000, 0.0000000000000000 ] - [ 0.0003629000000000, -0.0011104900000000, 0.0013432700000000 ] - [ 0.0009530500000000, 0.0009696600000000, -0.0010121300000000 ] - [ 0.0003629000000000, -0.0011104900000000, -0.0013432700000000 ] - [ 0.0009530500000000, 0.0009696600000000, 0.0010121300000000 ] - [ 0.0084794800000000, 0.0003788900000000, 0.0000000000000000 ] - [ -0.0037000700000000, 0.0000261000000000, 0.0000000000000000 ] - [ 0.0018533000000000, -0.0001628700000000, 0.0003025900000000 ] - [ -0.0031953900000000, 0.0000115600000000, 0.0000122400000000 ] - [ 0.0018533000000000, -0.0001628700000000, -0.0003025900000000 ] - [ -0.0031953900000000, 0.0000115600000000, -0.0000122400000000 ] - [ -0.0011790300000000, -0.0017772200000000, -0.0002698100000000 ] - [ 0.0012114000000000, -0.0013660700000000, 0.0001426600000000 ] - [ -0.0011790300000000, -0.0017772200000000, 0.0002698100000000 ] - [ 0.0012114000000000, -0.0013660700000000, -0.0001426600000000 ] - [ -0.0009470100000000, -0.0018020500000000, 0.0000000000000000 ] - [ 0.0009456200000000, -0.0019682900000000, 0.0000000000000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0096297600000000, 0.0068744900000000, -0.0093246900000000 ] - [ 0.0008121600000000, -0.0000300900000000, -0.0005678000000000 ] - [ -0.0096297600000000, 0.0068744900000000, 0.0093246900000000 ] - [ 0.0008121600000000, -0.0000300900000000, 0.0005678000000000 ] - [ -0.0008582000000000, -0.0000121800000000, 0.0000000000000000 ] - [ 0.0002957400000000, -0.0000111800000000, 0.0000000000000000 ] - [ 0.0097798100000000, -0.0854919900000000, 0.0000000000000000 ] - [ 0.0001313500000000, -0.0004600000000000, 0.0000000000000000 ] - [ -0.0003757000000000, -0.0040644800000000, -0.0000429800000000 ] - [ 0.0000349600000000, -0.0002510200000000, -0.0000015400000000 ] - [ -0.0003757000000000, -0.0040644800000000, 0.0000429800000000 ] - [ 0.0000349600000000, -0.0002510200000000, 0.0000015400000000 ] - [ 0.0002000200000000, -0.0040790600000000, 0.0000000000000000 ] - [ 0.0001057500000000, -0.0040778500000000, 0.0000000000000000 ] - [ 0.0001802800000000, -0.0006909900000000, -0.0001192000000000 ] - [ 0.0001611300000000, -0.0006924800000000, 0.0001030600000000 ] - [ 0.0001802800000000, -0.0006909900000000, 0.0001192000000000 ] - [ 0.0001611300000000, -0.0006924800000000, -0.0001030600000000 ] - [ 0.0008113100000000, -0.0000254600000000, 0.0005618700000000 ] - [ -0.0095410700000000, 0.0068540000000000, 0.0092297900000000 ] - [ 0.0008113100000000, -0.0000254600000000, -0.0005618700000000 ] - [ -0.0095410700000000, 0.0068540000000000, -0.0092297900000000 ] - [ 0.0002966700000000, -0.0000073200000000, 0.0000000000000000 ] - [ -0.0008527200000000, -0.0000048700000000, 0.0000000000000000 ] - [ 0.0003433700000000, 0.0021212700000000, 0.0000000000000000 ] - [ 0.0003535200000000, 0.0021216400000000, 0.0000000000000000 ] - [ 0.0002758300000000, 0.0007477900000000, -0.0002160700000000 ] - [ 0.0002807400000000, 0.0007491100000000, 0.0002183000000000 ] - [ 0.0002758300000000, 0.0007477900000000, 0.0002160700000000 ] - [ 0.0002807400000000, 0.0007491100000000, -0.0002183000000000 ] - [ -0.0006754400000000, 0.0117446600000000, 0.0000000000000000 ] - [ 0.0001504100000000, 0.0004665300000000, 0.0000000000000000 ] - [ -0.0005851200000000, 0.0022637800000000, 0.0000035000000000 ] - [ 0.0000531100000000, 0.0002504800000000, -0.0000016900000000 ] - [ -0.0005851200000000, 0.0022637800000000, -0.0000035000000000 ] - [ 0.0000531100000000, 0.0002504800000000, 0.0000016900000000 ] - [ -0.0003671300000000, -0.0000143400000000, -0.0003215500000000 ] - [ 0.0075806800000000, 0.0040353100000000, -0.0079705400000000 ] - [ -0.0003671300000000, -0.0000143400000000, 0.0003215500000000 ] - [ 0.0075806800000000, 0.0040353100000000, 0.0079705400000000 ] - [ -0.0002365500000000, 0.0000025000000000, 0.0000000000000000 ] - [ 0.0008639100000000, -0.0000573700000000, 0.0000000000000000 ] - [ 0.0075074100000000, 0.0040235800000000, 0.0079314600000000 ] - [ -0.0003618100000000, -0.0000073800000000, 0.0003548400000000 ] - [ 0.0075074100000000, 0.0040235800000000, -0.0079314600000000 ] - [ -0.0003618100000000, -0.0000073800000000, -0.0003548400000000 ] - [ 0.0008593700000000, -0.0000444400000000, 0.0000000000000000 ] - [ -0.0002310700000000, 0.0000051000000000, 0.0000000000000000 ] - [ 0.0000595900000000, -0.0027068000000000, -0.0001954900000000 ] - [ -0.0001780900000000, 0.0010287000000000, 0.0000657300000000 ] - [ 0.0000595900000000, -0.0027068000000000, 0.0001954900000000 ] - [ -0.0001780900000000, 0.0010287000000000, -0.0000657300000000 ] - [ 0.0000840100000000, 0.0005982700000000, 0.0000000000000000 ] - [ -0.0000813400000000, 0.0013014000000000, 0.0000000000000000 ] - [ -0.0014302000000000, 0.0111186500000000, 0.0000000000000000 ] - [ 0.0013421500000000, 0.0000065100000000, 0.0000000000000000 ] - [ 0.0017634700000000, -0.0003053400000000, -0.0025985600000000 ] - [ 0.0013546000000000, 0.0000012700000000, -0.0000738200000000 ] - [ 0.0017634700000000, -0.0003053400000000, 0.0025985600000000 ] - [ 0.0013546000000000, 0.0000012700000000, 0.0000738200000000 ] - [ 0.0012566700000000, -0.0005005900000000, 0.0000000000000000 ] - [ -0.0045886600000000, -0.0001918900000000, 0.0000000000000000 ] - [ -0.0005961500000000, -0.0000226900000000, -0.0006157100000000 ] - [ -0.0019410000000000, 0.0001586200000000, -0.0003679200000000 ] - [ -0.0005961500000000, -0.0000226900000000, 0.0006157100000000 ] - [ -0.0019410000000000, 0.0001586200000000, 0.0003679200000000 ] - [ 0.0003314400000000, 0.0075321500000000, 0.0001895600000000 ] - [ -0.0001244300000000, -0.0010681900000000, 0.0000655200000000 ] - [ 0.0003314400000000, 0.0075321500000000, -0.0001895600000000 ] - [ -0.0001244300000000, -0.0010681900000000, -0.0000655200000000 ] - [ 0.0000531700000000, -0.0006651100000000, 0.0000000000000000 ] - [ -0.0000469300000000, -0.0012765000000000, 0.0000000000000000 ] - [ -0.0001364400000000, 0.0023371700000000, -0.0000511500000000 ] - [ 0.0003136900000000, 0.0109549900000000, -0.0001501700000000 ] - [ -0.0001364400000000, 0.0023371700000000, 0.0000511500000000 ] - [ 0.0003136900000000, 0.0109549900000000, 0.0001501700000000 ] - [ -0.0000507500000000, 0.0021278300000000, 0.0000000000000000 ] - [ 0.0000585200000000, 0.0027439000000000, 0.0000000000000000 ] - [ -0.0015465200000000, -0.0002048200000000, 0.0000000000000000 ] - [ 0.0042606300000000, -0.0005115700000000, 0.0000000000000000 ] - [ 0.0010760400000000, 0.0001496500000000, 0.0003893700000000 ] - [ 0.0024122600000000, -0.0000306800000000, 0.0006329600000000 ] - [ 0.0010760400000000, 0.0001496500000000, -0.0003893700000000 ] - [ 0.0024122600000000, -0.0000306800000000, -0.0006329600000000 ] - [ -0.0044216500000000, 0.0096661800000000, 0.0000000000000000 ] - [ -0.0016854200000000, 0.0000029900000000, 0.0000000000000000 ] - [ -0.0012516800000000, -0.0003174900000000, 0.0026030100000000 ] - [ -0.0016648700000000, -0.0000015100000000, 0.0000959100000000 ] - [ -0.0012516800000000, -0.0003174900000000, -0.0026030100000000 ] - [ -0.0016648700000000, -0.0000015100000000, -0.0000959100000000 ] - [ -0.0001769800000000, -0.0023760600000000, -0.0000496500000000 ] - [ 0.0000561500000000, -0.0061171800000000, 0.0002147800000000 ] - [ -0.0001769800000000, -0.0023760600000000, 0.0000496500000000 ] - [ 0.0000561500000000, -0.0061171800000000, -0.0002147800000000 ] - [ -0.0000813300000000, -0.0021035200000000, 0.0000000000000000 ] - [ 0.0000824100000000, -0.0028050100000000, 0.0000000000000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0050658200000000, -0.0097698800000000, 0.0011582800000000 ] - [ -0.0006353200000000, -0.0003230400000000, -0.0004761300000000 ] - [ -0.0050938100000000, 0.0098000200000000, 0.0011265600000000 ] - [ 0.0006289100000000, 0.0003255700000000, -0.0004784600000000 ] - [ -0.0000046500000000, 0.0000033600000000, 0.0025952300000000 ] - [ -0.0000062500000000, 0.0000008700000000, 0.0009577500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0902575000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008056400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0209524800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004304000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0206924100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004279700000000 ] - [ 0.0000503800000000, -0.0000005800000000, -0.0079534000000000 ] - [ -0.0000503800000000, 0.0000005800000000, -0.0079534000000000 ] - [ -0.0032346100000000, 0.0001096100000000, 0.0035254600000000 ] - [ 0.0032346100000000, -0.0001096100000000, 0.0035254600000000 ] - [ 0.0032109300000000, -0.0001097300000000, 0.0035362200000000 ] - [ -0.0032109300000000, 0.0001097300000000, 0.0035362200000000 ] - [ 0.0006353200000000, 0.0003230400000000, -0.0004761300000000 ] - [ -0.0050658200000000, 0.0097698800000000, 0.0011582800000000 ] - [ -0.0006289100000000, -0.0003255700000000, -0.0004784600000000 ] - [ 0.0050938100000000, -0.0098000200000000, 0.0011265600000000 ] - [ 0.0000062500000000, -0.0000008700000000, 0.0009577500000000 ] - [ 0.0000046500000000, -0.0000033600000000, 0.0025952300000000 ] - [ 0.0000008900000000, 0.0000012200000000, -0.0008736600000000 ] - [ -0.0000008900000000, -0.0000012200000000, -0.0008736600000000 ] - [ -0.0003660700000000, -0.0002145600000000, 0.0004379800000000 ] - [ 0.0003660700000000, 0.0002145600000000, 0.0004379800000000 ] - [ 0.0003512200000000, 0.0002147900000000, 0.0004486400000000 ] - [ -0.0003512200000000, -0.0002147900000000, 0.0004486400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013965500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002840200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006811100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001437000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007083100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001412200000000 ] - [ 0.0003585000000000, -0.0003332100000000, -0.0003800100000000 ] - [ -0.0031595900000000, -0.0079902600000000, 0.0001184300000000 ] - [ -0.0003595900000000, 0.0003288000000000, -0.0004188000000000 ] - [ 0.0031651300000000, 0.0080283500000000, 0.0000427600000000 ] - [ -0.0000018200000000, -0.0000018800000000, 0.0007957200000000 ] - [ 0.0000010700000000, 0.0000028500000000, 0.0028345200000000 ] - [ 0.0031595900000000, 0.0079902600000000, 0.0001184300000000 ] - [ -0.0003585000000000, 0.0003332100000000, -0.0003800100000000 ] - [ -0.0031651300000000, -0.0080283500000000, 0.0000427600000000 ] - [ 0.0003595900000000, -0.0003288000000000, -0.0004188000000000 ] - [ -0.0000010700000000, -0.0000028500000000, 0.0028345200000000 ] - [ 0.0000018200000000, 0.0000018800000000, 0.0007957200000000 ] - [ -0.0001222300000000, 0.0023350700000000, 0.0006619700000000 ] - [ 0.0001320200000000, 0.0017730400000000, 0.0002578700000000 ] - [ 0.0001136700000000, 0.0010754000000000, 0.0006559100000000 ] - [ -0.0001289100000000, 0.0016431900000000, 0.0002433800000000 ] - [ 0.0000008400000000, 0.0017071000000000, -0.0012558100000000 ] - [ -0.0000005700000000, 0.0017096100000000, -0.0005014400000000 ] - [ 0.0015316300000000, -0.0000255900000000, 0.0092212000000000 ] - [ 0.0015195100000000, 0.0000006600000000, 0.0004251200000000 ] - [ 0.0014994100000000, -0.0026186200000000, -0.0030062200000000 ] - [ 0.0015990000000000, -0.0000549300000000, -0.0001996600000000 ] - [ 0.0015267300000000, 0.0025886600000000, -0.0030181100000000 ] - [ 0.0014296500000000, 0.0000564500000000, -0.0002252700000000 ] - [ -0.0015236500000000, 0.0000019600000000, 0.0022553900000000 ] - [ -0.0015182400000000, -0.0000005000000000, 0.0029583500000000 ] - [ -0.0004712600000000, -0.0008134900000000, -0.0011337500000000 ] - [ -0.0029031700000000, -0.0009638800000000, -0.0014857100000000 ] - [ -0.0025597400000000, 0.0008151700000000, -0.0011624200000000 ] - [ -0.0001381400000000, 0.0009625100000000, -0.0015055500000000 ] - [ -0.0000943300000000, -0.0033313000000000, 0.0093378300000000 ] - [ 0.0009523400000000, -0.0017768700000000, 0.0007062500000000 ] - [ -0.0004192200000000, -0.0000739000000000, 0.0098418600000000 ] - [ -0.0009490100000000, -0.0016379200000000, 0.0006905900000000 ] - [ 0.0000145900000000, -0.0017067900000000, -0.0050845900000000 ] - [ 0.0000000600000000, -0.0017081400000000, -0.0013912100000000 ] - [ -0.0009523400000000, 0.0017768700000000, 0.0007062500000000 ] - [ 0.0000943300000000, 0.0033313000000000, 0.0093378300000000 ] - [ 0.0009490100000000, 0.0016379200000000, 0.0006905900000000 ] - [ 0.0004192200000000, 0.0000739000000000, 0.0098418600000000 ] - [ -0.0000000600000000, 0.0017081400000000, -0.0013912100000000 ] - [ -0.0000145900000000, 0.0017067900000000, -0.0050845900000000 ] - [ 0.0015182400000000, 0.0000005000000000, 0.0029583500000000 ] - [ 0.0015236500000000, -0.0000019600000000, 0.0022553900000000 ] - [ 0.0029031700000000, 0.0009638800000000, -0.0014857100000000 ] - [ 0.0004712600000000, 0.0008134900000000, -0.0011337500000000 ] - [ 0.0001381400000000, -0.0009625100000000, -0.0015055500000000 ] - [ 0.0025597400000000, -0.0008151700000000, -0.0011624200000000 ] - [ -0.0015316300000000, 0.0000255900000000, 0.0092212000000000 ] - [ -0.0015195100000000, -0.0000006600000000, 0.0004251200000000 ] - [ -0.0014994100000000, 0.0026186200000000, -0.0030062200000000 ] - [ -0.0015990000000000, 0.0000549300000000, -0.0001996600000000 ] - [ -0.0015267300000000, -0.0025886600000000, -0.0030181100000000 ] - [ -0.0014296500000000, -0.0000564500000000, -0.0002252700000000 ] - [ -0.0001320200000000, -0.0017730400000000, 0.0002578700000000 ] - [ 0.0001222300000000, -0.0023350700000000, 0.0006619700000000 ] - [ 0.0001289100000000, -0.0016431900000000, 0.0002433800000000 ] - [ -0.0001136700000000, -0.0010754000000000, 0.0006559100000000 ] - [ 0.0000005700000000, -0.0017096100000000, -0.0005014400000000 ] - [ -0.0000008400000000, -0.0017071000000000, -0.0012558100000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0151354300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0149134200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028824100000000, 0.0000000000000000, 0.0024505700000000 ] - [ 0.0028709100000000, 0.0000000000000000, -0.0024404500000000 ] - [ 0.0028824100000000, 0.0000000000000000, -0.0024505700000000 ] - [ 0.0028709100000000, 0.0000000000000000, 0.0024404500000000 ] - [ 0.0017421400000000, -0.0003655400000000, 0.0003627600000000 ] - [ -0.0003049800000000, 0.0075265500000000, -0.0031630700000000 ] - [ 0.0011853300000000, -0.0002319800000000, 0.0000000000000000 ] - [ -0.0011790000000000, 0.0008595100000000, 0.0000000000000000 ] - [ 0.0017421400000000, -0.0003655400000000, -0.0003627600000000 ] - [ -0.0003049800000000, 0.0075265500000000, 0.0031630700000000 ] - [ -0.0003409400000000, -0.0075583900000000, 0.0031658400000000 ] - [ 0.0017455300000000, 0.0003621500000000, -0.0003636900000000 ] - [ -0.0011880900000000, -0.0008661700000000, 0.0000000000000000 ] - [ 0.0011874600000000, 0.0002357900000000, 0.0000000000000000 ] - [ -0.0003409400000000, -0.0075583900000000, -0.0031658400000000 ] - [ 0.0017455300000000, 0.0003621500000000, 0.0003636900000000 ] - [ -0.0017202300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015938300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015243700000000, 0.0000000000000000, 0.0000015100000000 ] - [ 0.0013310500000000, 0.0000000000000000, 0.0000011000000000 ] - [ -0.0015243700000000, 0.0000000000000000, -0.0000015100000000 ] - [ 0.0013310500000000, 0.0000000000000000, -0.0000011000000000 ] - [ -0.0003409400000000, 0.0075583900000000, 0.0031658400000000 ] - [ 0.0017455300000000, -0.0003621500000000, -0.0003636900000000 ] - [ -0.0011880900000000, 0.0008661700000000, 0.0000000000000000 ] - [ 0.0011874600000000, -0.0002357900000000, 0.0000000000000000 ] - [ -0.0003409400000000, 0.0075583900000000, -0.0031658400000000 ] - [ 0.0017455300000000, -0.0003621500000000, 0.0003636900000000 ] - [ 0.0017421400000000, 0.0003655400000000, 0.0003627600000000 ] - [ -0.0003049800000000, -0.0075265500000000, -0.0031630700000000 ] - [ 0.0011853300000000, 0.0002319800000000, 0.0000000000000000 ] - [ -0.0011790000000000, -0.0008595100000000, 0.0000000000000000 ] - [ 0.0017421400000000, 0.0003655400000000, -0.0003627600000000 ] - [ -0.0003049800000000, -0.0075265500000000, 0.0031630700000000 ] - [ -0.0700913500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021887300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0097536400000000, 0.0000000000000000, -0.0000382700000000 ] - [ 0.0019717800000000, 0.0000000000000000, -0.0000367200000000 ] - [ -0.0097536400000000, 0.0000000000000000, 0.0000382700000000 ] - [ 0.0019717800000000, 0.0000000000000000, 0.0000367200000000 ] - [ 0.0000640700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000749900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000666400000000, 0.0000000000000000, 0.0002204600000000 ] - [ 0.0000691900000000, 0.0000000000000000, -0.0002915500000000 ] - [ 0.0000666400000000, 0.0000000000000000, -0.0002204600000000 ] - [ 0.0000691900000000, 0.0000000000000000, 0.0002915500000000 ] - [ -0.0020343000000000, -0.0010957500000000, 0.0000000000000000 ] - [ -0.0020258100000000, 0.0044896600000000, 0.0000000000000000 ] - [ -0.0007016200000000, 0.0004403900000000, -0.0008080900000000 ] - [ -0.0007012000000000, 0.0029773800000000, 0.0007768600000000 ] - [ -0.0007016200000000, 0.0004403900000000, 0.0008080900000000 ] - [ -0.0007012000000000, 0.0029773800000000, -0.0007768600000000 ] - [ -0.0013651600000000, 0.0000000000000000, -0.0005355000000000 ] - [ 0.0112875900000000, 0.0000000000000000, -0.0012985400000000 ] - [ -0.0006881100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025292500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013651600000000, 0.0000000000000000, 0.0005355000000000 ] - [ 0.0112875900000000, 0.0000000000000000, 0.0012985400000000 ] - [ 0.0086711500000000, 0.0000000000000000, 0.0018427600000000 ] - [ -0.0044120500000000, 0.0000000000000000, 0.0005694400000000 ] - [ -0.0004839000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0037221500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0086711500000000, 0.0000000000000000, -0.0018427600000000 ] - [ -0.0044120500000000, 0.0000000000000000, -0.0005694400000000 ] - [ -0.0020343000000000, 0.0010957500000000, 0.0000000000000000 ] - [ -0.0020258100000000, -0.0044896600000000, 0.0000000000000000 ] - [ -0.0007016200000000, -0.0004403900000000, -0.0008080900000000 ] - [ -0.0007012000000000, -0.0029773800000000, 0.0007768600000000 ] - [ -0.0007016200000000, -0.0004403900000000, 0.0008080900000000 ] - [ -0.0007012000000000, -0.0029773800000000, -0.0007768600000000 ] - [ 0.0075911300000000, 0.0017294800000000, 0.0000000000000000 ] - [ -0.0017025600000000, 0.0017063100000000, 0.0000000000000000 ] - [ 0.0031009200000000, 0.0017113700000000, -0.0000148600000000 ] - [ -0.0014801500000000, 0.0017102700000000, -0.0000174400000000 ] - [ 0.0031009200000000, 0.0017113700000000, 0.0000148600000000 ] - [ -0.0014801500000000, 0.0017102700000000, 0.0000174400000000 ] - [ 0.0028078100000000, 0.0000000000000000, -0.0000723100000000 ] - [ 0.0002627700000000, 0.0000000000000000, 0.0002993700000000 ] - [ 0.0025389500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005020300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028078100000000, 0.0000000000000000, 0.0000723100000000 ] - [ 0.0002627700000000, 0.0000000000000000, -0.0002993700000000 ] - [ -0.0027859300000000, 0.0000000000000000, -0.0002617800000000 ] - [ -0.0002480400000000, 0.0000000000000000, 0.0001220300000000 ] - [ -0.0025166800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004895500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0027859300000000, 0.0000000000000000, 0.0002617800000000 ] - [ -0.0002480400000000, 0.0000000000000000, -0.0001220300000000 ] - [ 0.0075911300000000, -0.0017294800000000, 0.0000000000000000 ] - [ -0.0017025600000000, -0.0017063100000000, 0.0000000000000000 ] - [ 0.0031009200000000, -0.0017113700000000, -0.0000148600000000 ] - [ -0.0014801500000000, -0.0017102700000000, -0.0000174400000000 ] - [ 0.0031009200000000, -0.0017113700000000, 0.0000148600000000 ] - [ -0.0014801500000000, -0.0017102700000000, 0.0000174400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000252900000000, -0.0032012400000000, 0.0000000000000000 ] - [ 0.0000252900000000, -0.0032012400000000, 0.0000000000000000 ] - [ -0.0000003100000000, -0.0005859300000000, -0.0000044100000000 ] - [ 0.0000003100000000, -0.0005859300000000, -0.0000044100000000 ] - [ -0.0000003100000000, -0.0005859300000000, 0.0000044100000000 ] - [ 0.0000003100000000, -0.0005859300000000, 0.0000044100000000 ] - [ -0.0005127300000000, -0.0000066500000000, -0.0003331700000000 ] - [ 0.0079368500000000, 0.0040249300000000, -0.0079804000000000 ] - [ -0.0002130900000000, 0.0000074600000000, 0.0000000000000000 ] - [ 0.0006088300000000, -0.0000475200000000, 0.0000000000000000 ] - [ -0.0005127300000000, -0.0000066500000000, 0.0003331700000000 ] - [ 0.0079368500000000, 0.0040249300000000, 0.0079804000000000 ] - [ -0.0079368500000000, 0.0040249300000000, -0.0079804000000000 ] - [ 0.0005127300000000, -0.0000066500000000, -0.0003331700000000 ] - [ -0.0006088300000000, -0.0000475200000000, 0.0000000000000000 ] - [ 0.0002130900000000, 0.0000074600000000, 0.0000000000000000 ] - [ -0.0079368500000000, 0.0040249300000000, 0.0079804000000000 ] - [ 0.0005127300000000, -0.0000066500000000, 0.0003331700000000 ] - [ 0.0000000000000000, 0.0129051900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004231000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021019000000000, 0.0000093200000000 ] - [ 0.0000000000000000, 0.0002730800000000, 0.0000006100000000 ] - [ 0.0000000000000000, 0.0021019000000000, -0.0000093200000000 ] - [ 0.0000000000000000, 0.0002730800000000, -0.0000006100000000 ] - [ 0.0080084300000000, 0.0040354900000000, 0.0080554600000000 ] - [ -0.0005078800000000, -0.0000095100000000, 0.0003303100000000 ] - [ 0.0005987500000000, -0.0000510300000000, 0.0000000000000000 ] - [ -0.0002116600000000, 0.0000015300000000, 0.0000000000000000 ] - [ 0.0080084300000000, 0.0040354900000000, -0.0080554600000000 ] - [ -0.0005078800000000, -0.0000095100000000, -0.0003303100000000 ] - [ 0.0005078800000000, -0.0000095100000000, 0.0003303100000000 ] - [ -0.0080084300000000, 0.0040354900000000, 0.0080554600000000 ] - [ 0.0002116600000000, 0.0000015300000000, 0.0000000000000000 ] - [ -0.0005987500000000, -0.0000510300000000, 0.0000000000000000 ] - [ 0.0005078800000000, -0.0000095100000000, -0.0003303100000000 ] - [ -0.0080084300000000, 0.0040354900000000, -0.0080554600000000 ] - [ 0.0000000000000000, -0.0622785900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003690300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0026809000000000, -0.0000621000000000 ] - [ 0.0000000000000000, -0.0002334800000000, -0.0000347500000000 ] - [ 0.0000000000000000, -0.0026809000000000, 0.0000621000000000 ] - [ 0.0000000000000000, -0.0002334800000000, 0.0000347500000000 ] - [ 0.0000006200000000, 0.0018225200000000, 0.0000000000000000 ] - [ -0.0000006200000000, 0.0018225200000000, 0.0000000000000000 ] - [ 0.0000006400000000, 0.0006085600000000, -0.0000338600000000 ] - [ -0.0000006400000000, 0.0006085600000000, -0.0000338600000000 ] - [ 0.0000006400000000, 0.0006085600000000, 0.0000338600000000 ] - [ -0.0000006400000000, 0.0006085600000000, 0.0000338600000000 ] - [ -0.0027980000000000, 0.0013219100000000, 0.0000000000000000 ] - [ 0.0027980000000000, 0.0013219100000000, 0.0000000000000000 ] - [ -0.0008852700000000, 0.0017985600000000, -0.0007237700000000 ] - [ 0.0008852700000000, 0.0017985600000000, -0.0007237700000000 ] - [ -0.0008852700000000, 0.0017985600000000, 0.0007237700000000 ] - [ 0.0008852700000000, 0.0017985600000000, 0.0007237700000000 ] - [ 0.0015265900000000, 0.0004180400000000, 0.0000223500000000 ] - [ 0.0015388900000000, 0.0065792200000000, 0.0000042200000000 ] - [ 0.0015103400000000, 0.0003421200000000, 0.0000000000000000 ] - [ 0.0015039500000000, 0.0007253000000000, 0.0000000000000000 ] - [ 0.0015265900000000, 0.0004180400000000, -0.0000223500000000 ] - [ 0.0015388900000000, 0.0065792200000000, -0.0000042200000000 ] - [ -0.0015388900000000, 0.0065792200000000, 0.0000042200000000 ] - [ -0.0015265900000000, 0.0004180400000000, 0.0000223500000000 ] - [ -0.0015039500000000, 0.0007253000000000, 0.0000000000000000 ] - [ -0.0015103400000000, 0.0003421200000000, 0.0000000000000000 ] - [ -0.0015388900000000, 0.0065792200000000, -0.0000042200000000 ] - [ -0.0015265900000000, 0.0004180400000000, -0.0000223500000000 ] - [ 0.0027782100000000, -0.0021027400000000, 0.0000000000000000 ] - [ -0.0027782100000000, -0.0021027400000000, 0.0000000000000000 ] - [ 0.0008781300000000, -0.0016250900000000, 0.0006871600000000 ] - [ -0.0008781300000000, -0.0016250900000000, 0.0006871600000000 ] - [ 0.0008781300000000, -0.0016250900000000, -0.0006871600000000 ] - [ -0.0008781300000000, -0.0016250900000000, -0.0006871600000000 ] - [ 0.0000000000000000, 0.0062073600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017179500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0015411400000000, 0.0023685000000000 ] - [ 0.0000000000000000, 0.0017159400000000, 0.0000731500000000 ] - [ 0.0000000000000000, 0.0015411400000000, -0.0023685000000000 ] - [ 0.0000000000000000, 0.0017159400000000, -0.0000731500000000 ] - [ 0.0015123200000000, -0.0034418600000000, 0.0000160400000000 ] - [ 0.0015217600000000, -0.0004980800000000, 0.0000195900000000 ] - [ 0.0015067600000000, -0.0007452000000000, 0.0000000000000000 ] - [ 0.0015080400000000, -0.0003001800000000, 0.0000000000000000 ] - [ 0.0015123200000000, -0.0034418600000000, -0.0000160400000000 ] - [ 0.0015217600000000, -0.0004980800000000, -0.0000195900000000 ] - [ -0.0015217600000000, -0.0004980800000000, 0.0000195900000000 ] - [ -0.0015123200000000, -0.0034418600000000, 0.0000160400000000 ] - [ -0.0015080400000000, -0.0003001800000000, 0.0000000000000000 ] - [ -0.0015067600000000, -0.0007452000000000, 0.0000000000000000 ] - [ -0.0015217600000000, -0.0004980800000000, -0.0000195900000000 ] - [ -0.0015123200000000, -0.0034418600000000, -0.0000160400000000 ] - [ 0.0000000000000000, 0.0040215500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016901200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018538800000000, -0.0024177900000000 ] - [ 0.0000000000000000, -0.0017007600000000, -0.0001053600000000 ] - [ 0.0000000000000000, -0.0018538800000000, 0.0024177900000000 ] - [ 0.0000000000000000, -0.0017007600000000, 0.0001053600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000177500000000, 0.0000000000000000, -0.0083283600000000 ] - [ 0.0000177500000000, 0.0000000000000000, -0.0083283600000000 ] - [ 0.0030594700000000, 0.0000000000000000, 0.0034901100000000 ] - [ -0.0030594700000000, 0.0000000000000000, 0.0034901100000000 ] - [ -0.0030323600000000, 0.0000000000000000, 0.0034947900000000 ] - [ 0.0030323600000000, 0.0000000000000000, 0.0034947900000000 ] - [ 0.0005295900000000, -0.0003377500000000, -0.0003830900000000 ] - [ -0.0034087700000000, -0.0079656700000000, 0.0000768000000000 ] - [ -0.0000011200000000, 0.0000017500000000, 0.0007580800000000 ] - [ 0.0000000200000000, -0.0000070000000000, 0.0027985500000000 ] - [ -0.0005399400000000, 0.0003378300000000, -0.0003770800000000 ] - [ 0.0034028200000000, 0.0079337200000000, 0.0001171000000000 ] - [ 0.0034087700000000, -0.0079656700000000, 0.0000768000000000 ] - [ -0.0005295900000000, -0.0003377500000000, -0.0003830900000000 ] - [ -0.0000000200000000, -0.0000070000000000, 0.0027985500000000 ] - [ 0.0000011200000000, 0.0000017500000000, 0.0007580800000000 ] - [ -0.0034028200000000, 0.0079337200000000, 0.0001171000000000 ] - [ 0.0005399400000000, 0.0003378300000000, -0.0003770800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011208700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003355700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006451900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001656400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006507800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001693500000000 ] - [ 0.0034087700000000, 0.0079656700000000, 0.0000768000000000 ] - [ -0.0005295900000000, 0.0003377500000000, -0.0003830900000000 ] - [ -0.0000000200000000, 0.0000070000000000, 0.0027985500000000 ] - [ 0.0000011200000000, -0.0000017500000000, 0.0007580800000000 ] - [ -0.0034028200000000, -0.0079337200000000, 0.0001171000000000 ] - [ 0.0005399400000000, -0.0003378300000000, -0.0003770800000000 ] - [ 0.0005295900000000, 0.0003377500000000, -0.0003830900000000 ] - [ -0.0034087700000000, 0.0079656700000000, 0.0000768000000000 ] - [ -0.0000011200000000, -0.0000017500000000, 0.0007580800000000 ] - [ 0.0000000200000000, 0.0000070000000000, 0.0027985500000000 ] - [ -0.0005399400000000, -0.0003378300000000, -0.0003770800000000 ] - [ 0.0034028200000000, -0.0079337200000000, 0.0001171000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0668386100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009547700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0163506100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004574300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0162110000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005281500000000 ] - [ -0.0000039200000000, 0.0000000000000000, -0.0007612400000000 ] - [ 0.0000039200000000, 0.0000000000000000, -0.0007612400000000 ] - [ 0.0002597800000000, 0.0000000000000000, 0.0003490100000000 ] - [ -0.0002597800000000, 0.0000000000000000, 0.0003490100000000 ] - [ -0.0002595200000000, 0.0000000000000000, 0.0004234000000000 ] - [ 0.0002595200000000, 0.0000000000000000, 0.0004234000000000 ] - [ 0.0000025800000000, 0.0017096200000000, 0.0022719200000000 ] - [ -0.0000025800000000, 0.0017096200000000, 0.0022719200000000 ] - [ -0.0008977800000000, 0.0005829700000000, -0.0011319600000000 ] - [ 0.0008977800000000, 0.0005829700000000, -0.0011319600000000 ] - [ 0.0008921700000000, 0.0028348300000000, -0.0011077100000000 ] - [ -0.0008921700000000, 0.0028348300000000, -0.0011077100000000 ] - [ 0.0004468900000000, 0.0000000000000000, 0.0007262400000000 ] - [ -0.0014168300000000, 0.0000000000000000, 0.0078937800000000 ] - [ 0.0015127100000000, 0.0000000000000000, -0.0015996500000000 ] - [ 0.0015172400000000, 0.0000000000000000, -0.0050703800000000 ] - [ 0.0026044600000000, 0.0000000000000000, 0.0006828800000000 ] - [ 0.0039145600000000, 0.0000000000000000, 0.0074164000000000 ] - [ 0.0014168300000000, 0.0000000000000000, 0.0078937800000000 ] - [ -0.0004468900000000, 0.0000000000000000, 0.0007262400000000 ] - [ -0.0015172400000000, 0.0000000000000000, -0.0050703800000000 ] - [ -0.0015127100000000, 0.0000000000000000, -0.0015996500000000 ] - [ -0.0039145600000000, 0.0000000000000000, 0.0074164000000000 ] - [ -0.0026044600000000, 0.0000000000000000, 0.0006828800000000 ] - [ 0.0000025800000000, -0.0017096200000000, 0.0022719200000000 ] - [ -0.0000025800000000, -0.0017096200000000, 0.0022719200000000 ] - [ -0.0008977800000000, -0.0005829700000000, -0.0011319600000000 ] - [ 0.0008977800000000, -0.0005829700000000, -0.0011319600000000 ] - [ 0.0008921700000000, -0.0028348300000000, -0.0011077100000000 ] - [ -0.0008921700000000, -0.0028348300000000, -0.0011077100000000 ] - [ 0.0000000000000000, 0.0017228400000000, 0.0076399100000000 ] - [ 0.0000000000000000, 0.0017075600000000, 0.0004676500000000 ] - [ 0.0000000000000000, 0.0044848700000000, -0.0027827500000000 ] - [ 0.0000000000000000, 0.0017424900000000, -0.0002526900000000 ] - [ 0.0000000000000000, -0.0010393700000000, -0.0027517900000000 ] - [ 0.0000000000000000, 0.0016800600000000, -0.0002208900000000 ] - [ 0.0013685900000000, 0.0000000000000000, 0.0008222200000000 ] - [ 0.0017569700000000, 0.0000000000000000, 0.0003011700000000 ] - [ 0.0015070000000000, 0.0000000000000000, -0.0014078200000000 ] - [ 0.0015114600000000, 0.0000000000000000, -0.0005651200000000 ] - [ 0.0016831700000000, 0.0000000000000000, 0.0007647100000000 ] - [ 0.0012894600000000, 0.0000000000000000, 0.0002590200000000 ] - [ -0.0017569700000000, 0.0000000000000000, 0.0003011700000000 ] - [ -0.0013685900000000, 0.0000000000000000, 0.0008222200000000 ] - [ -0.0015114600000000, 0.0000000000000000, -0.0005651200000000 ] - [ -0.0015070000000000, 0.0000000000000000, -0.0014078200000000 ] - [ -0.0012894600000000, 0.0000000000000000, 0.0002590200000000 ] - [ -0.0016831700000000, 0.0000000000000000, 0.0007647100000000 ] - [ 0.0000000000000000, -0.0017228400000000, 0.0076399100000000 ] - [ 0.0000000000000000, -0.0017075600000000, 0.0004676500000000 ] - [ 0.0000000000000000, -0.0044848700000000, -0.0027827500000000 ] - [ 0.0000000000000000, -0.0017424900000000, -0.0002526900000000 ] - [ 0.0000000000000000, 0.0010393700000000, -0.0027517900000000 ] - [ 0.0000000000000000, -0.0016800600000000, -0.0002208900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0103584400000000, -0.0000005800000000, 0.0000000000000000 ] - [ -0.0022426900000000, -0.0000032900000000, 0.0000000000000000 ] - [ 0.0032440500000000, 0.0000020400000000, 0.0000073900000000 ] - [ -0.0018105800000000, -0.0000060800000000, 0.0000017900000000 ] - [ 0.0032440500000000, 0.0000020400000000, -0.0000073900000000 ] - [ -0.0018105800000000, -0.0000060800000000, -0.0000017900000000 ] - [ 0.0012071300000000, 0.0000608900000000, -0.0001179800000000 ] - [ -0.0011785700000000, -0.0001761700000000, 0.0001246000000000 ] - [ 0.0009470500000000, 0.0000846900000000, 0.0000000000000000 ] - [ -0.0009509000000000, -0.0000833000000000, 0.0000000000000000 ] - [ 0.0012071300000000, 0.0000608900000000, 0.0001179800000000 ] - [ -0.0011785700000000, -0.0001761700000000, -0.0001246000000000 ] - [ 0.0011974700000000, -0.0000522100000000, 0.0001128900000000 ] - [ -0.0011681100000000, 0.0001750200000000, -0.0001326200000000 ] - [ 0.0009403700000000, -0.0000859900000000, 0.0000000000000000 ] - [ -0.0009399800000000, 0.0000858600000000, 0.0000000000000000 ] - [ 0.0011974700000000, -0.0000522100000000, -0.0001128900000000 ] - [ -0.0011681100000000, 0.0001750200000000, 0.0001326200000000 ] - [ -0.0022965600000000, 0.0029577100000000, 0.0000000000000000 ] - [ -0.0022826200000000, -0.0029811300000000, 0.0000000000000000 ] - [ -0.0008498200000000, 0.0010613100000000, 0.0009542600000000 ] - [ -0.0008428200000000, -0.0010762000000000, -0.0009470900000000 ] - [ -0.0008498200000000, 0.0010613100000000, -0.0009542600000000 ] - [ -0.0008428200000000, -0.0010762000000000, 0.0009470900000000 ] - [ 0.0101956700000000, 0.0003235800000000, 0.0000856200000000 ] - [ -0.0033743600000000, -0.0001263700000000, -0.0009597800000000 ] - [ 0.0019656400000000, 0.0000589300000000, 0.0000000000000000 ] - [ -0.0019224100000000, -0.0000530700000000, 0.0000000000000000 ] - [ 0.0101956700000000, 0.0003235800000000, -0.0000856200000000 ] - [ -0.0033743600000000, -0.0001263700000000, 0.0009597800000000 ] - [ 0.0106479500000000, -0.0003161700000000, 0.0004039200000000 ] - [ -0.0033559900000000, 0.0001289100000000, 0.0009488100000000 ] - [ 0.0019813200000000, -0.0000573100000000, 0.0000000000000000 ] - [ -0.0019102800000000, 0.0000511100000000, 0.0000000000000000 ] - [ 0.0106479500000000, -0.0003161700000000, -0.0004039200000000 ] - [ -0.0033559900000000, 0.0001289100000000, -0.0009488100000000 ] - [ -0.0020306900000000, -0.0027738400000000, 0.0000000000000000 ] - [ -0.0020297500000000, 0.0028002300000000, 0.0000000000000000 ] - [ -0.0007044500000000, -0.0008806000000000, 0.0008631500000000 ] - [ -0.0006998200000000, 0.0008880900000000, -0.0009299000000000 ] - [ -0.0007044500000000, -0.0008806000000000, -0.0008631500000000 ] - [ -0.0006998200000000, 0.0008880900000000, 0.0009299000000000 ] - [ 0.0075924400000000, 0.0000048100000000, 0.0000000000000000 ] - [ -0.0016982400000000, -0.0000047300000000, 0.0000000000000000 ] - [ 0.0031025300000000, 0.0000004600000000, -0.0000310400000000 ] - [ -0.0014789500000000, -0.0000032600000000, -0.0000347400000000 ] - [ 0.0031025300000000, 0.0000004600000000, 0.0000310400000000 ] - [ -0.0014789500000000, -0.0000032600000000, 0.0000347400000000 ] - [ -0.0743576900000000, 0.0016715000000000, 0.0000000000000000 ] - [ 0.0030701400000000, 0.0017036000000000, 0.0000000000000000 ] - [ -0.0057487100000000, 0.0017071800000000, -0.0000252200000000 ] - [ 0.0024530500000000, 0.0017044300000000, -0.0000135400000000 ] - [ -0.0057487100000000, 0.0017071800000000, 0.0000252200000000 ] - [ 0.0024530500000000, 0.0017044300000000, 0.0000135400000000 ] - [ 0.0009035000000000, -0.0044316100000000, 0.0024377000000000 ] - [ 0.0033939800000000, 0.0005834100000000, -0.0003432700000000 ] - [ 0.0000415500000000, -0.0002685800000000, 0.0000000000000000 ] - [ 0.0027697300000000, 0.0003644300000000, 0.0000000000000000 ] - [ 0.0009035000000000, -0.0044316100000000, -0.0024377000000000 ] - [ 0.0033939800000000, 0.0005834100000000, 0.0003432700000000 ] - [ -0.0020954200000000, 0.0044178700000000, -0.0024040900000000 ] - [ 0.0003573700000000, -0.0005833200000000, 0.0003892600000000 ] - [ -0.0029570100000000, 0.0002592100000000, 0.0000000000000000 ] - [ -0.0002336100000000, -0.0003634100000000, 0.0000000000000000 ] - [ -0.0020954200000000, 0.0044178700000000, 0.0024040900000000 ] - [ 0.0003573700000000, -0.0005833200000000, -0.0003892600000000 ] - [ -0.0019558000000000, -0.0016934300000000, 0.0000000000000000 ] - [ 0.0013182900000000, -0.0017029100000000, 0.0000000000000000 ] - [ -0.0018322600000000, -0.0017077800000000, -0.0000172600000000 ] - [ 0.0012196600000000, -0.0017034800000000, -0.0000136400000000 ] - [ -0.0018322600000000, -0.0017077800000000, 0.0000172600000000 ] - [ 0.0012196600000000, -0.0017034800000000, 0.0000136400000000 ] - [ 0.0005142200000000, 0.0016337200000000, 0.0000000000000000 ] - [ 0.0004998200000000, 0.0017729700000000, 0.0000000000000000 ] - [ 0.0003573500000000, 0.0017024000000000, -0.0004444100000000 ] - [ 0.0003457700000000, 0.0017093300000000, 0.0004137100000000 ] - [ 0.0003573500000000, 0.0017024000000000, 0.0004444100000000 ] - [ 0.0003457700000000, 0.0017093300000000, -0.0004137100000000 ] - [ 0.0010474800000000, -0.0046944100000000, -0.0027119800000000 ] - [ 0.0031637900000000, 0.0005118900000000, 0.0003373400000000 ] - [ 0.0004798000000000, -0.0002198900000000, 0.0000000000000000 ] - [ 0.0028173800000000, 0.0003666600000000, 0.0000000000000000 ] - [ 0.0010474800000000, -0.0046944100000000, 0.0027119800000000 ] - [ 0.0031637900000000, 0.0005118900000000, -0.0003373400000000 ] - [ -0.0020260300000000, 0.0047102500000000, 0.0027332800000000 ] - [ 0.0001401800000000, -0.0005100100000000, -0.0002913800000000 ] - [ -0.0025352400000000, 0.0002303000000000, 0.0000000000000000 ] - [ -0.0001843300000000, -0.0003644200000000, 0.0000000000000000 ] - [ -0.0020260300000000, 0.0047102500000000, -0.0027332800000000 ] - [ 0.0001401800000000, -0.0005100100000000, 0.0002913800000000 ] - [ 0.0096268400000000, -0.0016057400000000, 0.0000000000000000 ] - [ 0.0097230900000000, -0.0018012700000000, 0.0000000000000000 ] - [ 0.0035546200000000, -0.0016754800000000, -0.0036883300000000 ] - [ 0.0035751800000000, -0.0017353400000000, 0.0036743500000000 ] - [ 0.0035546200000000, -0.0016754800000000, 0.0036883300000000 ] - [ 0.0035751800000000, -0.0017353400000000, -0.0036743500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0104205500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000031200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005815400000000, 0.0028559800000000 ] - [ 0.0000000000000000, -0.0000196400000000, 0.0002106900000000 ] - [ 0.0000000000000000, -0.0005815400000000, -0.0028559800000000 ] - [ 0.0000000000000000, -0.0000196400000000, -0.0002106900000000 ] - [ 0.0003285800000000, -0.0044072100000000, 0.0006163100000000 ] - [ -0.0000673600000000, -0.0006769400000000, 0.0000593900000000 ] - [ -0.0002632700000000, -0.0011010000000000, 0.0000000000000000 ] - [ -0.0000973700000000, -0.0004026700000000, 0.0000000000000000 ] - [ 0.0003285800000000, -0.0044072100000000, -0.0006163100000000 ] - [ -0.0000673600000000, -0.0006769400000000, -0.0000593900000000 ] - [ -0.0003285800000000, -0.0044072100000000, 0.0006163100000000 ] - [ 0.0000673600000000, -0.0006769400000000, 0.0000593900000000 ] - [ 0.0002632700000000, -0.0011010000000000, 0.0000000000000000 ] - [ 0.0000973700000000, -0.0004026700000000, 0.0000000000000000 ] - [ -0.0003285800000000, -0.0044072100000000, -0.0006163100000000 ] - [ 0.0000673600000000, -0.0006769400000000, -0.0000593900000000 ] - [ 0.0031999800000000, -0.0001731800000000, 0.0000000000000000 ] - [ -0.0031999800000000, -0.0001731800000000, 0.0000000000000000 ] - [ 0.0013951700000000, 0.0000835300000000, -0.0011125700000000 ] - [ -0.0013951700000000, 0.0000835300000000, -0.0011125700000000 ] - [ 0.0013951700000000, 0.0000835300000000, 0.0011125700000000 ] - [ -0.0013951700000000, 0.0000835300000000, 0.0011125700000000 ] - [ -0.0014045800000000, 0.0092335900000000, 0.0016294400000000 ] - [ 0.0001189600000000, 0.0006383700000000, 0.0000679500000000 ] - [ 0.0001825100000000, 0.0010383700000000, 0.0000000000000000 ] - [ 0.0001029800000000, 0.0004274100000000, 0.0000000000000000 ] - [ -0.0014045800000000, 0.0092335900000000, -0.0016294400000000 ] - [ 0.0001189600000000, 0.0006383700000000, -0.0000679500000000 ] - [ 0.0014045800000000, 0.0092335900000000, 0.0016294400000000 ] - [ -0.0001189600000000, 0.0006383700000000, 0.0000679500000000 ] - [ -0.0001825100000000, 0.0010383700000000, 0.0000000000000000 ] - [ -0.0001029800000000, 0.0004274100000000, 0.0000000000000000 ] - [ 0.0014045800000000, 0.0092335900000000, -0.0016294400000000 ] - [ -0.0001189600000000, 0.0006383700000000, -0.0000679500000000 ] - [ -0.0027802900000000, -0.0003876700000000, 0.0000000000000000 ] - [ 0.0027802900000000, -0.0003876700000000, 0.0000000000000000 ] - [ -0.0012636000000000, 0.0000733600000000, 0.0010931700000000 ] - [ 0.0012636000000000, 0.0000733600000000, 0.0010931700000000 ] - [ -0.0012636000000000, 0.0000733600000000, -0.0010931700000000 ] - [ 0.0012636000000000, 0.0000733600000000, -0.0010931700000000 ] - [ 0.0000000000000000, 0.0057600500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000080900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001417300000000, -0.0028081000000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0000602300000000 ] - [ 0.0000000000000000, -0.0001417300000000, 0.0028081000000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0000602300000000 ] - [ 0.0000000000000000, -0.0688534100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012290900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011891800000000, -0.0003444900000000 ] - [ 0.0000000000000000, 0.0012599500000000, -0.0000629700000000 ] - [ 0.0000000000000000, -0.0011891800000000, 0.0003444900000000 ] - [ 0.0000000000000000, 0.0012599500000000, 0.0000629700000000 ] - [ -0.0040266900000000, 0.0030708800000000, -0.0051906500000000 ] - [ 0.0021578800000000, -0.0000081600000000, -0.0000377000000000 ] - [ 0.0014488500000000, 0.0000049200000000, 0.0000000000000000 ] - [ 0.0015914700000000, 0.0000297700000000, 0.0000000000000000 ] - [ -0.0040266900000000, 0.0030708800000000, 0.0051906500000000 ] - [ 0.0021578800000000, -0.0000081600000000, 0.0000377000000000 ] - [ 0.0040266900000000, 0.0030708800000000, -0.0051906500000000 ] - [ -0.0021578800000000, -0.0000081600000000, -0.0000377000000000 ] - [ -0.0014488500000000, 0.0000049200000000, 0.0000000000000000 ] - [ -0.0015914700000000, 0.0000297700000000, 0.0000000000000000 ] - [ 0.0040266900000000, 0.0030708800000000, 0.0051906500000000 ] - [ -0.0021578800000000, -0.0000081600000000, 0.0000377000000000 ] - [ 0.0000000000000000, 0.0098448100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012194900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003977800000000, -0.0000596900000000 ] - [ 0.0000000000000000, -0.0012793400000000, -0.0000791100000000 ] - [ 0.0000000000000000, 0.0003977800000000, 0.0000596900000000 ] - [ 0.0000000000000000, -0.0012793400000000, 0.0000791100000000 ] - [ 0.0000576800000000, 0.0035950800000000, 0.0000000000000000 ] - [ -0.0000576800000000, 0.0035950800000000, 0.0000000000000000 ] - [ -0.0000074300000000, 0.0032516100000000, -0.0000885000000000 ] - [ 0.0000074300000000, 0.0032516100000000, -0.0000885000000000 ] - [ -0.0000074300000000, 0.0032516100000000, 0.0000885000000000 ] - [ 0.0000074300000000, 0.0032516100000000, 0.0000885000000000 ] - [ -0.0044281200000000, 0.0037162600000000, 0.0057655700000000 ] - [ 0.0022394100000000, -0.0000375600000000, 0.0000643100000000 ] - [ 0.0013370700000000, -0.0000933500000000, 0.0000000000000000 ] - [ 0.0020990300000000, 0.0000375200000000, 0.0000000000000000 ] - [ -0.0044281200000000, 0.0037162600000000, -0.0057655700000000 ] - [ 0.0022394100000000, -0.0000375600000000, -0.0000643100000000 ] - [ 0.0044281200000000, 0.0037162600000000, 0.0057655700000000 ] - [ -0.0022394100000000, -0.0000375600000000, 0.0000643100000000 ] - [ -0.0013370700000000, -0.0000933500000000, 0.0000000000000000 ] - [ -0.0020990300000000, 0.0000375200000000, 0.0000000000000000 ] - [ 0.0044281200000000, 0.0037162600000000, -0.0057655700000000 ] - [ -0.0022394100000000, -0.0000375600000000, -0.0000643100000000 ] - [ 0.0001180100000000, -0.0044401300000000, 0.0000000000000000 ] - [ -0.0001180100000000, -0.0044401300000000, 0.0000000000000000 ] - [ 0.0000417900000000, -0.0027250200000000, -0.0001073500000000 ] - [ -0.0000417900000000, -0.0027250200000000, -0.0001073500000000 ] - [ 0.0000417900000000, -0.0027250200000000, 0.0001073500000000 ] - [ -0.0000417900000000, -0.0027250200000000, 0.0001073500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0119584600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000019000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005618000000000, -0.0028660600000000 ] - [ 0.0000000000000000, 0.0000043900000000, -0.0002044900000000 ] - [ 0.0000000000000000, 0.0005618000000000, 0.0028660600000000 ] - [ 0.0000000000000000, 0.0000043900000000, 0.0002044900000000 ] - [ -0.0003473200000000, 0.0044139900000000, -0.0006456400000000 ] - [ 0.0000692100000000, 0.0006736500000000, -0.0000689100000000 ] - [ 0.0002569500000000, 0.0011008500000000, 0.0000000000000000 ] - [ 0.0000899300000000, 0.0004028300000000, 0.0000000000000000 ] - [ -0.0003473200000000, 0.0044139900000000, 0.0006456400000000 ] - [ 0.0000692100000000, 0.0006736500000000, 0.0000689100000000 ] - [ 0.0003473200000000, 0.0044139900000000, -0.0006456400000000 ] - [ -0.0000692100000000, 0.0006736500000000, -0.0000689100000000 ] - [ -0.0002569500000000, 0.0011008500000000, 0.0000000000000000 ] - [ -0.0000899300000000, 0.0004028300000000, 0.0000000000000000 ] - [ 0.0003473200000000, 0.0044139900000000, 0.0006456400000000 ] - [ -0.0000692100000000, 0.0006736500000000, 0.0000689100000000 ] - [ -0.0031885000000000, 0.0002012400000000, 0.0000000000000000 ] - [ 0.0031885000000000, 0.0002012400000000, 0.0000000000000000 ] - [ -0.0013897200000000, -0.0000801700000000, 0.0011147600000000 ] - [ 0.0013897200000000, -0.0000801700000000, 0.0011147600000000 ] - [ -0.0013897200000000, -0.0000801700000000, -0.0011147600000000 ] - [ 0.0013897200000000, -0.0000801700000000, -0.0011147600000000 ] - [ 0.0014062000000000, -0.0092515900000000, -0.0016305600000000 ] - [ -0.0001160900000000, -0.0006333800000000, -0.0000675000000000 ] - [ -0.0001943400000000, -0.0010369600000000, 0.0000000000000000 ] - [ -0.0001132500000000, -0.0004267300000000, 0.0000000000000000 ] - [ 0.0014062000000000, -0.0092515900000000, 0.0016305600000000 ] - [ -0.0001160900000000, -0.0006333800000000, 0.0000675000000000 ] - [ -0.0014062000000000, -0.0092515900000000, -0.0016305600000000 ] - [ 0.0001160900000000, -0.0006333800000000, -0.0000675000000000 ] - [ 0.0001943400000000, -0.0010369600000000, 0.0000000000000000 ] - [ 0.0001132500000000, -0.0004267300000000, 0.0000000000000000 ] - [ -0.0014062000000000, -0.0092515900000000, 0.0016305600000000 ] - [ 0.0001160900000000, -0.0006333800000000, 0.0000675000000000 ] - [ 0.0027969100000000, 0.0003876200000000, 0.0000000000000000 ] - [ -0.0027969100000000, 0.0003876200000000, 0.0000000000000000 ] - [ 0.0012723500000000, -0.0000962700000000, -0.0011644900000000 ] - [ -0.0012723500000000, -0.0000962700000000, -0.0011644900000000 ] - [ 0.0012723500000000, -0.0000962700000000, 0.0011644900000000 ] - [ -0.0012723500000000, -0.0000962700000000, 0.0011644900000000 ] - [ 0.0000000000000000, -0.0044590400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000136300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001670900000000, 0.0027139600000000 ] - [ 0.0000000000000000, -0.0000108200000000, 0.0000002200000000 ] - [ 0.0000000000000000, 0.0001670900000000, -0.0027139600000000 ] - [ 0.0000000000000000, -0.0000108200000000, -0.0000002200000000 ] - [ 0.0000000000000000, 0.0726582000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0021832700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0045935200000000, 0.0002771400000000 ] - [ 0.0000000000000000, 0.0021481200000000, 0.0000311700000000 ] - [ 0.0000000000000000, 0.0045935200000000, -0.0002771400000000 ] - [ 0.0000000000000000, 0.0021481200000000, -0.0000311700000000 ] - [ 0.0071273000000000, -0.0030553500000000, 0.0052811800000000 ] - [ 0.0008841400000000, 0.0000122200000000, 0.0000777300000000 ] - [ 0.0015697700000000, 0.0000123400000000, 0.0000000000000000 ] - [ 0.0014271900000000, -0.0000196900000000, 0.0000000000000000 ] - [ 0.0071273000000000, -0.0030553500000000, -0.0052811800000000 ] - [ 0.0008841400000000, 0.0000122200000000, -0.0000777300000000 ] - [ -0.0071273000000000, -0.0030553500000000, 0.0052811800000000 ] - [ -0.0008841400000000, 0.0000122200000000, 0.0000777300000000 ] - [ -0.0015697700000000, 0.0000123400000000, 0.0000000000000000 ] - [ -0.0014271900000000, -0.0000196900000000, 0.0000000000000000 ] - [ -0.0071273000000000, -0.0030553500000000, -0.0052811800000000 ] - [ -0.0008841400000000, 0.0000122200000000, -0.0000777300000000 ] - [ 0.0000000000000000, -0.0133892800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022020600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0037984400000000, 0.0000321900000000 ] - [ 0.0000000000000000, -0.0021415300000000, 0.0000387000000000 ] - [ 0.0000000000000000, -0.0037984400000000, -0.0000321900000000 ] - [ 0.0000000000000000, -0.0021415300000000, -0.0000387000000000 ] - [ -0.0000770300000000, -0.0001780000000000, 0.0000000000000000 ] - [ 0.0000770300000000, -0.0001780000000000, 0.0000000000000000 ] - [ -0.0000069300000000, 0.0001554200000000, 0.0000563300000000 ] - [ 0.0000069300000000, 0.0001554200000000, 0.0000563300000000 ] - [ -0.0000069300000000, 0.0001554200000000, -0.0000563300000000 ] - [ 0.0000069300000000, 0.0001554200000000, -0.0000563300000000 ] - [ 0.0073896100000000, -0.0037154600000000, -0.0056474300000000 ] - [ 0.0008214700000000, 0.0000377700000000, -0.0000237500000000 ] - [ 0.0016820500000000, 0.0000799500000000, 0.0000000000000000 ] - [ 0.0009186700000000, -0.0000380600000000, 0.0000000000000000 ] - [ 0.0073896100000000, -0.0037154600000000, 0.0056474300000000 ] - [ 0.0008214700000000, 0.0000377700000000, 0.0000237500000000 ] - [ -0.0073896100000000, -0.0037154600000000, -0.0056474300000000 ] - [ -0.0008214700000000, 0.0000377700000000, -0.0000237500000000 ] - [ -0.0016820500000000, 0.0000799500000000, 0.0000000000000000 ] - [ -0.0009186700000000, -0.0000380600000000, 0.0000000000000000 ] - [ -0.0073896100000000, -0.0037154600000000, 0.0056474300000000 ] - [ -0.0008214700000000, 0.0000377700000000, 0.0000237500000000 ] - [ -0.0000736600000000, 0.0010426300000000, 0.0000000000000000 ] - [ 0.0000736600000000, 0.0010426300000000, 0.0000000000000000 ] - [ -0.0000145800000000, -0.0006911700000000, 0.0000497200000000 ] - [ 0.0000145800000000, -0.0006911700000000, 0.0000497200000000 ] - [ -0.0000145800000000, -0.0006911700000000, -0.0000497200000000 ] - [ 0.0000145800000000, -0.0006911700000000, -0.0000497200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000006900000000, 0.0095419100000000 ] - [ 0.0000000000000000, 0.0000011600000000, 0.0006087100000000 ] - [ 0.0000000000000000, 0.0027847900000000, -0.0029664700000000 ] - [ 0.0000000000000000, 0.0000885900000000, -0.0003027900000000 ] - [ 0.0000000000000000, -0.0027592300000000, -0.0029785200000000 ] - [ 0.0000000000000000, -0.0000820700000000, -0.0003167800000000 ] - [ -0.0001318400000000, -0.0002030700000000, 0.0006685800000000 ] - [ 0.0002774800000000, 0.0000579800000000, 0.0002554200000000 ] - [ -0.0000024400000000, 0.0000028400000000, -0.0012636900000000 ] - [ 0.0000031600000000, -0.0000011500000000, -0.0005157500000000 ] - [ 0.0001377300000000, 0.0002091000000000, 0.0006566500000000 ] - [ -0.0002760900000000, -0.0000599600000000, 0.0002601000000000 ] - [ 0.0001318400000000, -0.0002030700000000, 0.0006685800000000 ] - [ -0.0002774800000000, 0.0000579800000000, 0.0002554200000000 ] - [ 0.0000024400000000, 0.0000028400000000, -0.0012636900000000 ] - [ -0.0000031600000000, -0.0000011500000000, -0.0005157500000000 ] - [ -0.0001377300000000, 0.0002091000000000, 0.0006566500000000 ] - [ 0.0002760900000000, -0.0000599600000000, 0.0002601000000000 ] - [ -0.0000073600000000, -0.0000058000000000, 0.0025531500000000 ] - [ 0.0000073600000000, -0.0000058000000000, 0.0025531500000000 ] - [ 0.0011204800000000, -0.0008585500000000, -0.0012866400000000 ] - [ -0.0011204800000000, -0.0008585500000000, -0.0012866400000000 ] - [ -0.0011255500000000, 0.0008564600000000, -0.0012999400000000 ] - [ 0.0011255500000000, 0.0008564600000000, -0.0012999400000000 ] - [ -0.0005421400000000, -0.0001642600000000, 0.0098227000000000 ] - [ -0.0009838500000000, -0.0000587600000000, 0.0007052100000000 ] - [ 0.0000140300000000, -0.0000040900000000, -0.0050942000000000 ] - [ 0.0000013600000000, -0.0000017700000000, -0.0014116000000000 ] - [ 0.0000430900000000, 0.0001725800000000, 0.0093641700000000 ] - [ 0.0009786200000000, 0.0000605600000000, 0.0007121500000000 ] - [ 0.0005421400000000, -0.0001642600000000, 0.0098227000000000 ] - [ 0.0009838500000000, -0.0000587600000000, 0.0007052100000000 ] - [ -0.0000140300000000, -0.0000040900000000, -0.0050942000000000 ] - [ -0.0000013600000000, -0.0000017700000000, -0.0014116000000000 ] - [ -0.0000430900000000, 0.0001725800000000, 0.0093641700000000 ] - [ -0.0009786200000000, 0.0000605600000000, 0.0007121500000000 ] - [ -0.0000041300000000, 0.0000045100000000, 0.0022728500000000 ] - [ 0.0000041300000000, 0.0000045100000000, 0.0022728500000000 ] - [ 0.0007937200000000, 0.0007121400000000, -0.0011522400000000 ] - [ -0.0007937200000000, 0.0007121400000000, -0.0011522400000000 ] - [ -0.0007942800000000, -0.0007064100000000, -0.0010880400000000 ] - [ 0.0007942800000000, -0.0007064100000000, -0.0010880400000000 ] - [ 0.0000000000000000, 0.0000056200000000, 0.0076417800000000 ] - [ 0.0000000000000000, -0.0000014500000000, 0.0004710900000000 ] - [ 0.0000000000000000, -0.0023982400000000, -0.0027999900000000 ] - [ 0.0000000000000000, -0.0000919500000000, -0.0002698900000000 ] - [ 0.0000000000000000, 0.0023785400000000, -0.0027340100000000 ] - [ 0.0000000000000000, 0.0000864200000000, -0.0002062300000000 ] - [ 0.0000000000000000, 0.0016581600000000, -0.0734374100000000 ] - [ 0.0000000000000000, 0.0016999500000000, -0.0005767500000000 ] - [ 0.0000000000000000, 0.0020193600000000, 0.0104695800000000 ] - [ 0.0000000000000000, 0.0017411500000000, 0.0003404600000000 ] - [ 0.0000000000000000, 0.0013795600000000, 0.0104198000000000 ] - [ 0.0000000000000000, 0.0016585800000000, 0.0003786400000000 ] - [ 0.0042482900000000, -0.0044768500000000, -0.0000110200000000 ] - [ 0.0009167800000000, -0.0001155900000000, -0.0003663300000000 ] - [ 0.0015043400000000, -0.0000058700000000, 0.0021567800000000 ] - [ 0.0014997800000000, -0.0000023100000000, 0.0007456800000000 ] - [ -0.0012270500000000, 0.0044621200000000, -0.0000225000000000 ] - [ 0.0021100700000000, 0.0001141700000000, -0.0004052700000000 ] - [ -0.0042482900000000, -0.0044768500000000, -0.0000110200000000 ] - [ -0.0009167800000000, -0.0001155900000000, -0.0003663300000000 ] - [ -0.0015043400000000, -0.0000058700000000, 0.0021567800000000 ] - [ -0.0014997800000000, -0.0000023100000000, 0.0007456800000000 ] - [ 0.0012270500000000, 0.0044621200000000, -0.0000225000000000 ] - [ -0.0021100700000000, 0.0001141700000000, -0.0004052700000000 ] - [ 0.0000000000000000, -0.0016865400000000, -0.0014530900000000 ] - [ 0.0000000000000000, -0.0017002700000000, -0.0003618300000000 ] - [ 0.0000000000000000, -0.0017450700000000, 0.0009021600000000 ] - [ 0.0000000000000000, -0.0017570200000000, 0.0001699900000000 ] - [ 0.0000000000000000, -0.0016481200000000, 0.0009389900000000 ] - [ 0.0000000000000000, -0.0016499000000000, 0.0001998300000000 ] - [ 0.0000043600000000, 0.0016982000000000, -0.0011854500000000 ] - [ -0.0000043600000000, 0.0016982000000000, -0.0011854500000000 ] - [ -0.0004290000000000, 0.0017720400000000, 0.0006238200000000 ] - [ 0.0004290000000000, 0.0017720400000000, 0.0006238200000000 ] - [ 0.0004343800000000, 0.0016222600000000, 0.0006561300000000 ] - [ -0.0004343800000000, 0.0016222600000000, 0.0006561300000000 ] - [ -0.0011205600000000, 0.0047033500000000, 0.0002449700000000 ] - [ 0.0018897800000000, 0.0000915700000000, -0.0003463700000000 ] - [ 0.0014996600000000, 0.0000058200000000, 0.0023082000000000 ] - [ 0.0015017500000000, 0.0000017600000000, 0.0008225400000000 ] - [ 0.0041643200000000, -0.0046881500000000, 0.0002417700000000 ] - [ 0.0011397700000000, -0.0000904400000000, -0.0003852600000000 ] - [ 0.0011205600000000, 0.0047033500000000, 0.0002449700000000 ] - [ -0.0018897800000000, 0.0000915700000000, -0.0003463700000000 ] - [ -0.0014996600000000, 0.0000058200000000, 0.0023082000000000 ] - [ -0.0015017500000000, 0.0000017600000000, 0.0008225400000000 ] - [ -0.0041643200000000, -0.0046881500000000, 0.0002417700000000 ] - [ -0.0011397700000000, -0.0000904400000000, -0.0003852600000000 ] - [ 0.0000091000000000, -0.0016916200000000, -0.0049523800000000 ] - [ -0.0000091000000000, -0.0016916200000000, -0.0049523800000000 ] - [ -0.0036914900000000, -0.0017797700000000, 0.0044321200000000 ] - [ 0.0036914900000000, -0.0017797700000000, 0.0044321200000000 ] - [ 0.0036690600000000, -0.0016237300000000, 0.0044440900000000 ] - [ -0.0036690600000000, -0.0016237300000000, 0.0044440900000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0096048800000000, 0.0000000000000000, -0.0001279000000000 ] - [ -0.0035023000000000, 0.0000000000000000, 0.0018790700000000 ] - [ 0.0096048800000000, 0.0000000000000000, 0.0001279000000000 ] - [ -0.0035023000000000, 0.0000000000000000, -0.0018790700000000 ] - [ 0.0024688000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015843600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0099932600000000, -0.0029158300000000, 0.0000000000000000 ] - [ -0.0021753900000000, -0.0001678900000000, 0.0000000000000000 ] - [ 0.0033654400000000, 0.0002514400000000, 0.0000053800000000 ] - [ -0.0016765600000000, -0.0001525800000000, -0.0000897700000000 ] - [ 0.0033654400000000, 0.0002514400000000, -0.0000053800000000 ] - [ -0.0016765600000000, -0.0001525800000000, 0.0000897700000000 ] - [ -0.0024621800000000, -0.0027440000000000, 0.0000000000000000 ] - [ -0.0023035600000000, 0.0030760400000000, 0.0000000000000000 ] - [ -0.0005731500000000, -0.0009019700000000, 0.0010310800000000 ] - [ -0.0011434200000000, 0.0004316800000000, -0.0013882400000000 ] - [ -0.0005731500000000, -0.0009019700000000, -0.0010310800000000 ] - [ -0.0011434200000000, 0.0004316800000000, 0.0013882400000000 ] - [ -0.0013886800000000, 0.0000000000000000, -0.0001307800000000 ] - [ 0.0014785600000000, 0.0000000000000000, 0.0001616700000000 ] - [ -0.0013886800000000, 0.0000000000000000, 0.0001307800000000 ] - [ 0.0014785600000000, 0.0000000000000000, -0.0001616700000000 ] - [ -0.0010407700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010129900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024621800000000, 0.0027440000000000, 0.0000000000000000 ] - [ -0.0023035600000000, -0.0030760400000000, 0.0000000000000000 ] - [ -0.0005731500000000, 0.0009019700000000, 0.0010310800000000 ] - [ -0.0011434200000000, -0.0004316800000000, -0.0013882400000000 ] - [ -0.0005731500000000, 0.0009019700000000, -0.0010310800000000 ] - [ -0.0011434200000000, -0.0004316800000000, 0.0013882400000000 ] - [ 0.0099932600000000, 0.0029158300000000, 0.0000000000000000 ] - [ -0.0021753900000000, 0.0001678900000000, 0.0000000000000000 ] - [ 0.0033654400000000, -0.0002514400000000, 0.0000053800000000 ] - [ -0.0016765600000000, 0.0001525800000000, -0.0000897700000000 ] - [ 0.0033654400000000, -0.0002514400000000, -0.0000053800000000 ] - [ -0.0016765600000000, 0.0001525800000000, 0.0000897700000000 ] - [ -0.0028829200000000, 0.0000000000000000, -0.0010553600000000 ] - [ 0.0102140700000000, 0.0000000000000000, -0.0029132100000000 ] - [ -0.0028829200000000, 0.0000000000000000, 0.0010553600000000 ] - [ 0.0102140700000000, 0.0000000000000000, 0.0029132100000000 ] - [ -0.0022027500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010268400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012736700000000, 0.0000000000000000, -0.0001432900000000 ] - [ -0.0012595000000000, 0.0000000000000000, 0.0002523400000000 ] - [ 0.0012736700000000, 0.0000000000000000, 0.0001432900000000 ] - [ -0.0012595000000000, 0.0000000000000000, -0.0002523400000000 ] - [ 0.0010225200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010042600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005818800000000, -0.0038466900000000, 0.0027476900000000 ] - [ 0.0018779400000000, 0.0023573400000000, -0.0005915800000000 ] - [ -0.0005818800000000, -0.0038466900000000, -0.0027476900000000 ] - [ 0.0018779400000000, 0.0023573400000000, 0.0005915800000000 ] - [ -0.0014560200000000, 0.0016542100000000, 0.0000000000000000 ] - [ 0.0012709100000000, 0.0018007500000000, 0.0000000000000000 ] - [ -0.0673900900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051060600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0045107200000000, 0.0000000000000000, 0.0006557500000000 ] - [ 0.0036740200000000, 0.0000000000000000, 0.0003563800000000 ] - [ -0.0045107200000000, 0.0000000000000000, -0.0006557500000000 ] - [ 0.0036740200000000, 0.0000000000000000, -0.0003563800000000 ] - [ 0.0087675400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0093193500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018317800000000, 0.0000000000000000, -0.0039371500000000 ] - [ -0.0007237600000000, 0.0000000000000000, 0.0015145100000000 ] - [ 0.0018317800000000, 0.0000000000000000, 0.0039371500000000 ] - [ -0.0007237600000000, 0.0000000000000000, -0.0015145100000000 ] - [ -0.0005818800000000, 0.0038466900000000, 0.0027476900000000 ] - [ 0.0018779400000000, -0.0023573400000000, -0.0005915800000000 ] - [ -0.0005818800000000, 0.0038466900000000, -0.0027476900000000 ] - [ 0.0018779400000000, -0.0023573400000000, 0.0005915800000000 ] - [ -0.0014560200000000, -0.0016542100000000, 0.0000000000000000 ] - [ 0.0012709100000000, -0.0018007500000000, 0.0000000000000000 ] - [ 0.0016488200000000, 0.0024232600000000, 0.0003812900000000 ] - [ -0.0004986600000000, -0.0042068900000000, -0.0026337100000000 ] - [ 0.0016488200000000, 0.0024232600000000, -0.0003812900000000 ] - [ -0.0004986600000000, -0.0042068900000000, 0.0026337100000000 ] - [ 0.0013169500000000, 0.0023072800000000, 0.0000000000000000 ] - [ -0.0010296300000000, 0.0015453800000000, 0.0000000000000000 ] - [ 0.0023656200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023647800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020128700000000, 0.0000000000000000, -0.0007139100000000 ] - [ 0.0020125400000000, 0.0000000000000000, 0.0007166200000000 ] - [ 0.0020128700000000, 0.0000000000000000, 0.0007139100000000 ] - [ 0.0020125400000000, 0.0000000000000000, -0.0007166200000000 ] - [ -0.0040944400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001060200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0038484700000000, 0.0000000000000000, -0.0000922800000000 ] - [ -0.0000993700000000, 0.0000000000000000, 0.0000975900000000 ] - [ -0.0038484700000000, 0.0000000000000000, 0.0000922800000000 ] - [ -0.0000993700000000, 0.0000000000000000, -0.0000975900000000 ] - [ 0.0016488200000000, -0.0024232600000000, 0.0003812900000000 ] - [ -0.0004986600000000, 0.0042068900000000, -0.0026337100000000 ] - [ 0.0016488200000000, -0.0024232600000000, -0.0003812900000000 ] - [ -0.0004986600000000, 0.0042068900000000, 0.0026337100000000 ] - [ 0.0013169500000000, -0.0023072800000000, 0.0000000000000000 ] - [ -0.0010296300000000, -0.0015453800000000, 0.0000000000000000 ]- atom: 55 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0100529500000000, 0.0000000000000000, -0.0003846600000000 ] - [ 0.0034911800000000, 0.0000000000000000, -0.0018620000000000 ] - [ -0.0100529500000000, 0.0000000000000000, 0.0003846600000000 ] - [ 0.0034911800000000, 0.0000000000000000, 0.0018620000000000 ] - [ -0.0024772300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015740600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100283600000000, 0.0029358300000000, 0.0000000000000000 ] - [ 0.0021869200000000, 0.0001716700000000, 0.0000000000000000 ] - [ -0.0033733800000000, -0.0002572000000000, -0.0000106400000000 ] - [ 0.0016873800000000, 0.0001524800000000, 0.0000919900000000 ] - [ -0.0033733800000000, -0.0002572000000000, 0.0000106400000000 ] - [ 0.0016873800000000, 0.0001524800000000, -0.0000919900000000 ] - [ 0.0024642600000000, 0.0027769500000000, 0.0000000000000000 ] - [ 0.0023144500000000, -0.0030541400000000, 0.0000000000000000 ] - [ 0.0005577700000000, 0.0009101000000000, -0.0010410500000000 ] - [ 0.0011619300000000, -0.0004323700000000, 0.0013862500000000 ] - [ 0.0005577700000000, 0.0009101000000000, 0.0010410500000000 ] - [ 0.0011619300000000, -0.0004323700000000, -0.0013862500000000 ] - [ 0.0013853700000000, 0.0000000000000000, 0.0001271700000000 ] - [ -0.0014657200000000, 0.0000000000000000, -0.0001756500000000 ] - [ 0.0013853700000000, 0.0000000000000000, -0.0001271700000000 ] - [ -0.0014657200000000, 0.0000000000000000, 0.0001756500000000 ] - [ 0.0010497600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010128200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024642600000000, -0.0027769500000000, 0.0000000000000000 ] - [ 0.0023144500000000, 0.0030541400000000, 0.0000000000000000 ] - [ 0.0005577700000000, -0.0009101000000000, -0.0010410500000000 ] - [ 0.0011619300000000, 0.0004323700000000, 0.0013862500000000 ] - [ 0.0005577700000000, -0.0009101000000000, 0.0010410500000000 ] - [ 0.0011619300000000, 0.0004323700000000, -0.0013862500000000 ] - [ -0.0100283600000000, -0.0029358300000000, 0.0000000000000000 ] - [ 0.0021869200000000, -0.0001716700000000, 0.0000000000000000 ] - [ -0.0033733800000000, 0.0002572000000000, -0.0000106400000000 ] - [ 0.0016873800000000, -0.0001524800000000, 0.0000919900000000 ] - [ -0.0033733800000000, 0.0002572000000000, 0.0000106400000000 ] - [ 0.0016873800000000, -0.0001524800000000, -0.0000919900000000 ] - [ 0.0028938900000000, 0.0000000000000000, 0.0010998100000000 ] - [ -0.0097497600000000, 0.0000000000000000, 0.0024197800000000 ] - [ 0.0028938900000000, 0.0000000000000000, -0.0010998100000000 ] - [ -0.0097497600000000, 0.0000000000000000, -0.0024197800000000 ] - [ 0.0022050800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010166500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012882700000000, 0.0000000000000000, 0.0001736800000000 ] - [ 0.0012687100000000, 0.0000000000000000, -0.0002173200000000 ] - [ -0.0012882700000000, 0.0000000000000000, -0.0001736800000000 ] - [ 0.0012687100000000, 0.0000000000000000, 0.0002173200000000 ] - [ -0.0010228600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010128900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006146100000000, 0.0072972300000000, -0.0027330500000000 ] - [ -0.0018793400000000, 0.0010737600000000, 0.0006040100000000 ] - [ 0.0006146100000000, 0.0072972300000000, 0.0027330500000000 ] - [ -0.0018793400000000, 0.0010737600000000, -0.0006040100000000 ] - [ 0.0014635400000000, 0.0017634300000000, 0.0000000000000000 ] - [ -0.0012741000000000, 0.0016239700000000, 0.0000000000000000 ] - [ 0.0703784800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0020593800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0075673600000000, 0.0000000000000000, -0.0006487600000000 ] - [ -0.0006422100000000, 0.0000000000000000, -0.0003318300000000 ] - [ 0.0075673600000000, 0.0000000000000000, 0.0006487600000000 ] - [ -0.0006422100000000, 0.0000000000000000, 0.0003318300000000 ] - [ -0.0119246900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0122433100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0048911500000000, 0.0000000000000000, 0.0039875900000000 ] - [ -0.0023386900000000, 0.0000000000000000, -0.0015056100000000 ] - [ -0.0048911500000000, 0.0000000000000000, -0.0039875900000000 ] - [ -0.0023386900000000, 0.0000000000000000, 0.0015056100000000 ] - [ 0.0006146100000000, -0.0072972300000000, -0.0027330500000000 ] - [ -0.0018793400000000, -0.0010737600000000, 0.0006040100000000 ] - [ 0.0006146100000000, -0.0072972300000000, 0.0027330500000000 ] - [ -0.0018793400000000, -0.0010737600000000, -0.0006040100000000 ] - [ 0.0014635400000000, -0.0017634300000000, 0.0000000000000000 ] - [ -0.0012741000000000, -0.0016239700000000, 0.0000000000000000 ] - [ -0.0016487900000000, 0.0009898000000000, -0.0003691200000000 ] - [ 0.0004747800000000, 0.0076026900000000, 0.0026476700000000 ] - [ -0.0016487900000000, 0.0009898000000000, 0.0003691200000000 ] - [ 0.0004747800000000, 0.0076026900000000, -0.0026476700000000 ] - [ -0.0013139500000000, 0.0011141800000000, 0.0000000000000000 ] - [ 0.0010251100000000, 0.0018806900000000, 0.0000000000000000 ] - [ 0.0006845200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006818400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010290200000000, 0.0000000000000000, 0.0007342500000000 ] - [ 0.0010240800000000, 0.0000000000000000, -0.0006947100000000 ] - [ 0.0010290200000000, 0.0000000000000000, -0.0007342500000000 ] - [ 0.0010240800000000, 0.0000000000000000, 0.0006947100000000 ] - [ 0.0010541800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0031549400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008144100000000, 0.0000000000000000, 0.0001068400000000 ] - [ -0.0029375500000000, 0.0000000000000000, -0.0000746300000000 ] - [ 0.0008144100000000, 0.0000000000000000, -0.0001068400000000 ] - [ -0.0029375500000000, 0.0000000000000000, 0.0000746300000000 ] - [ -0.0016487900000000, -0.0009898000000000, -0.0003691200000000 ] - [ 0.0004747800000000, -0.0076026900000000, 0.0026476700000000 ] - [ -0.0016487900000000, -0.0009898000000000, 0.0003691200000000 ] - [ 0.0004747800000000, -0.0076026900000000, -0.0026476700000000 ] - [ -0.0013139500000000, -0.0011141800000000, 0.0000000000000000 ] - [ 0.0010251100000000, -0.0018806900000000, 0.0000000000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000000300000000, 0.0086988400000000, 0.0000065500000000 ] - [ 0.0000103700000000, 0.0005228200000000, -0.0000089000000000 ] - [ -0.0000000300000000, 0.0086988400000000, -0.0000065500000000 ] - [ 0.0000103700000000, 0.0005228200000000, 0.0000089000000000 ] - [ -0.0000115800000000, 0.0008055200000000, 0.0000000000000000 ] - [ 0.0000080400000000, 0.0003706100000000, 0.0000000000000000 ] - [ 0.0003599200000000, 0.0097032600000000, 0.0000000000000000 ] - [ 0.0000209100000000, 0.0000024200000000, 0.0000000000000000 ] - [ -0.0001621000000000, -0.0003241200000000, 0.0026023900000000 ] - [ 0.0000060800000000, -0.0000028600000000, 0.0000541800000000 ] - [ -0.0001621000000000, -0.0003241200000000, -0.0026023900000000 ] - [ 0.0000060800000000, -0.0000028600000000, -0.0000541800000000 ] - [ -0.0028005600000000, -0.0005141900000000, 0.0000000000000000 ] - [ 0.0028344400000000, -0.0002097100000000, 0.0000000000000000 ] - [ -0.0009603600000000, -0.0000294800000000, 0.0008141600000000 ] - [ 0.0011062400000000, 0.0001474600000000, 0.0009662000000000 ] - [ -0.0009603600000000, -0.0000294800000000, -0.0008141600000000 ] - [ 0.0011062400000000, 0.0001474600000000, -0.0009662000000000 ] - [ 0.0000028900000000, -0.0005148900000000, -0.0000002600000000 ] - [ -0.0000153800000000, -0.0042606800000000, 0.0000116200000000 ] - [ 0.0000028900000000, -0.0005148900000000, 0.0000002600000000 ] - [ -0.0000153800000000, -0.0042606800000000, -0.0000116200000000 ] - [ -0.0000007700000000, -0.0003797200000000, 0.0000000000000000 ] - [ -0.0000019700000000, -0.0009486200000000, 0.0000000000000000 ] - [ 0.0028286900000000, -0.0004979600000000, 0.0000000000000000 ] - [ -0.0028584300000000, -0.0001879400000000, 0.0000000000000000 ] - [ 0.0009789800000000, -0.0000238000000000, -0.0008175500000000 ] - [ -0.0011177000000000, 0.0001582400000000, -0.0009683400000000 ] - [ 0.0009789800000000, -0.0000238000000000, 0.0008175500000000 ] - [ -0.0011177000000000, 0.0001582400000000, 0.0009683400000000 ] - [ -0.0003450500000000, 0.0110808500000000, 0.0000000000000000 ] - [ -0.0000256800000000, 0.0000065700000000, 0.0000000000000000 ] - [ 0.0001629200000000, -0.0002991800000000, -0.0026151400000000 ] - [ -0.0000114100000000, -0.0000001400000000, -0.0000577500000000 ] - [ 0.0001629200000000, -0.0002991800000000, 0.0026151400000000 ] - [ -0.0000114100000000, -0.0000001400000000, 0.0000577500000000 ] - [ -0.0000032800000000, 0.0004167900000000, 0.0000176300000000 ] - [ -0.0000065000000000, 0.0065825800000000, 0.0000250700000000 ] - [ -0.0000032800000000, 0.0004167900000000, -0.0000176300000000 ] - [ -0.0000065000000000, 0.0065825800000000, -0.0000250700000000 ] - [ -0.0000059000000000, 0.0003426200000000, 0.0000000000000000 ] - [ 0.0000096100000000, 0.0007234000000000, 0.0000000000000000 ] - [ 0.0000089400000000, -0.0034365000000000, 0.0000301300000000 ] - [ 0.0000019900000000, -0.0005005300000000, 0.0000187500000000 ] - [ 0.0000089400000000, -0.0034365000000000, -0.0000301300000000 ] - [ 0.0000019900000000, -0.0005005300000000, -0.0000187500000000 ] - [ -0.0000002600000000, -0.0007517300000000, 0.0000000000000000 ] - [ 0.0000032800000000, -0.0002999000000000, 0.0000000000000000 ] - [ -0.0044449900000000, 0.0047553100000000, -0.0044851500000000 ] - [ 0.0005830800000000, 0.0016842300000000, -0.0001061300000000 ] - [ -0.0044449900000000, 0.0047553100000000, 0.0044851500000000 ] - [ 0.0005830800000000, 0.0016842300000000, 0.0001061300000000 ] - [ -0.0002635100000000, 0.0016810800000000, 0.0000000000000000 ] - [ 0.0003666700000000, 0.0017246100000000, 0.0000000000000000 ] - [ 0.0014555300000000, -0.0726951200000000, 0.0000000000000000 ] - [ 0.0015096100000000, -0.0002583100000000, 0.0000000000000000 ] - [ 0.0015143200000000, -0.0022907500000000, -0.0000161300000000 ] - [ 0.0015037700000000, -0.0002637500000000, 0.0000096900000000 ] - [ 0.0015143200000000, -0.0022907500000000, 0.0000161300000000 ] - [ 0.0015037700000000, -0.0002637500000000, -0.0000096900000000 ] - [ -0.0014926000000000, -0.0022821300000000, 0.0000000000000000 ] - [ -0.0015431200000000, -0.0023739200000000, 0.0000000000000000 ] - [ -0.0014966100000000, -0.0005183300000000, 0.0000025900000000 ] - [ -0.0015102800000000, -0.0008554300000000, 0.0000084300000000 ] - [ -0.0014966100000000, -0.0005183300000000, -0.0000025900000000 ] - [ -0.0015102800000000, -0.0008554300000000, -0.0000084300000000 ] - [ 0.0044034400000000, 0.0013754400000000, 0.0044533700000000 ] - [ -0.0005838800000000, -0.0017044700000000, 0.0001230100000000 ] - [ 0.0044034400000000, 0.0013754400000000, -0.0044533700000000 ] - [ -0.0005838800000000, -0.0017044700000000, -0.0001230100000000 ] - [ 0.0002683900000000, -0.0016879300000000, 0.0000000000000000 ] - [ -0.0003665000000000, -0.0016771000000000, 0.0000000000000000 ] - [ 0.0005105200000000, 0.0016655900000000, 0.0000987300000000 ] - [ -0.0046753800000000, 0.0054258800000000, 0.0046756800000000 ] - [ 0.0005105200000000, 0.0016655900000000, -0.0000987300000000 ] - [ -0.0046753800000000, 0.0054258800000000, -0.0046756800000000 ] - [ 0.0003696000000000, 0.0017453300000000, 0.0000000000000000 ] - [ -0.0002296300000000, 0.0016081800000000, 0.0000000000000000 ] - [ 0.0014986100000000, 0.0014140600000000, 0.0000000000000000 ] - [ 0.0015224300000000, 0.0014148700000000, 0.0000000000000000 ] - [ 0.0015009200000000, 0.0010208100000000, 0.0000137700000000 ] - [ 0.0015151100000000, 0.0010205800000000, 0.0000133100000000 ] - [ 0.0015009200000000, 0.0010208100000000, -0.0000137700000000 ] - [ 0.0015151100000000, 0.0010205800000000, -0.0000133100000000 ] - [ -0.0015134600000000, 0.0143628300000000, 0.0000000000000000 ] - [ -0.0015122600000000, 0.0002765600000000, 0.0000000000000000 ] - [ -0.0015051600000000, 0.0015082200000000, 0.0000177400000000 ] - [ -0.0015050600000000, 0.0002568600000000, 0.0000115500000000 ] - [ -0.0015051600000000, 0.0015082200000000, -0.0000177400000000 ] - [ -0.0015050600000000, 0.0002568600000000, -0.0000115500000000 ] - [ -0.0005134400000000, -0.0017444400000000, -0.0000847200000000 ] - [ 0.0047307800000000, 0.0020096400000000, -0.0047152900000000 ] - [ -0.0005134400000000, -0.0017444400000000, 0.0000847200000000 ] - [ 0.0047307800000000, 0.0020096400000000, 0.0047152900000000 ] - [ -0.0003707200000000, -0.0016722100000000, 0.0000000000000000 ] - [ 0.0002286300000000, -0.0017861700000000, 0.0000000000000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0024567300000000, 0.0000000000000000, 0.0104247300000000 ] - [ 0.0007898600000000, 0.0000000000000000, 0.0004637000000000 ] - [ -0.0030334200000000, 0.0000000000000000, 0.0109454100000000 ] - [ -0.0007798600000000, 0.0000000000000000, 0.0004786700000000 ] - [ 0.0000023800000000, 0.0000000000000000, -0.0051322400000000 ] - [ 0.0000039500000000, 0.0000000000000000, -0.0010217200000000 ] - [ -0.0000024800000000, 0.0000139000000000, 0.0091978200000000 ] - [ 0.0000003800000000, -0.0000001400000000, 0.0004011000000000 ] - [ 0.0002848700000000, 0.0026131200000000, -0.0029969900000000 ] - [ 0.0000048800000000, 0.0000859800000000, -0.0001997500000000 ] - [ -0.0002887400000000, -0.0025890200000000, -0.0030024600000000 ] - [ -0.0000022900000000, -0.0000850000000000, -0.0002004500000000 ] - [ -0.0000031000000000, -0.0000021500000000, 0.0022337800000000 ] - [ 0.0000016900000000, -0.0000062100000000, 0.0029326500000000 ] - [ 0.0010254900000000, 0.0006320500000000, -0.0011350000000000 ] - [ -0.0013381500000000, 0.0003772500000000, -0.0014793300000000 ] - [ -0.0010160500000000, -0.0006166900000000, -0.0011380300000000 ] - [ 0.0013328700000000, -0.0003790500000000, -0.0014846200000000 ] - [ -0.0003157300000000, 0.0000000000000000, 0.0002881600000000 ] - [ 0.0002296500000000, 0.0000000000000000, 0.0007648300000000 ] - [ 0.0003152100000000, 0.0000000000000000, 0.0002928100000000 ] - [ -0.0002216200000000, 0.0000000000000000, 0.0007756100000000 ] - [ -0.0000007400000000, 0.0000000000000000, -0.0005800200000000 ] - [ -0.0000004900000000, 0.0000000000000000, -0.0015473600000000 ] - [ -0.0000031000000000, 0.0000021500000000, 0.0022337800000000 ] - [ 0.0000016900000000, 0.0000062100000000, 0.0029326500000000 ] - [ 0.0010254900000000, -0.0006320500000000, -0.0011350000000000 ] - [ -0.0013381500000000, -0.0003772500000000, -0.0014793300000000 ] - [ -0.0010160500000000, 0.0006166900000000, -0.0011380300000000 ] - [ 0.0013328700000000, 0.0003790500000000, -0.0014846200000000 ] - [ -0.0000024800000000, -0.0000139000000000, 0.0091978200000000 ] - [ 0.0000003800000000, 0.0000001400000000, 0.0004011000000000 ] - [ 0.0002848700000000, -0.0026131200000000, -0.0029969900000000 ] - [ 0.0000048800000000, -0.0000859800000000, -0.0001997500000000 ] - [ -0.0002887400000000, 0.0025890200000000, -0.0030024600000000 ] - [ -0.0000022900000000, 0.0000850000000000, -0.0002004500000000 ] - [ -0.0005497300000000, 0.0000000000000000, 0.0007025200000000 ] - [ -0.0013068000000000, 0.0000000000000000, 0.0074293100000000 ] - [ 0.0005562000000000, 0.0000000000000000, 0.0006745100000000 ] - [ 0.0018373600000000, 0.0000000000000000, 0.0078457100000000 ] - [ 0.0000046600000000, 0.0000000000000000, -0.0015673500000000 ] - [ -0.0000165000000000, 0.0000000000000000, -0.0050308000000000 ] - [ -0.0001056400000000, 0.0000000000000000, 0.0007855200000000 ] - [ 0.0002854000000000, 0.0000000000000000, 0.0002820500000000 ] - [ 0.0000917700000000, 0.0000000000000000, 0.0007606100000000 ] - [ -0.0002785400000000, 0.0000000000000000, 0.0002479200000000 ] - [ -0.0000019500000000, 0.0000000000000000, -0.0013685000000000 ] - [ 0.0000041300000000, 0.0000000000000000, -0.0005308800000000 ] - [ 0.0024207000000000, -0.0035204300000000, 0.0000002600000000 ] - [ -0.0003660500000000, 0.0016447500000000, -0.0003836200000000 ] - [ -0.0024239700000000, 0.0069509700000000, -0.0000474700000000 ] - [ 0.0003686200000000, 0.0017621300000000, -0.0004025700000000 ] - [ -0.0000031000000000, 0.0017100100000000, 0.0021721700000000 ] - [ 0.0000015900000000, 0.0017038600000000, 0.0007617300000000 ] - [ 0.0015807000000000, 0.0000000000000000, -0.0703752700000000 ] - [ 0.0015143600000000, 0.0000000000000000, -0.0003487100000000 ] - [ 0.0008518700000000, 0.0000000000000000, 0.0129416000000000 ] - [ 0.0011578600000000, 0.0000000000000000, 0.0000999500000000 ] - [ 0.0021688100000000, 0.0000000000000000, 0.0128077500000000 ] - [ 0.0018576000000000, 0.0000000000000000, 0.0000804500000000 ] - [ -0.0014948800000000, 0.0000000000000000, -0.0043353300000000 ] - [ -0.0015197200000000, 0.0000000000000000, -0.0057319100000000 ] - [ -0.0054810000000000, 0.0000000000000000, 0.0044291300000000 ] - [ 0.0000010100000000, 0.0000000000000000, 0.0012732700000000 ] - [ 0.0024316100000000, 0.0000000000000000, 0.0043848700000000 ] - [ -0.0030308400000000, 0.0000000000000000, 0.0012717600000000 ] - [ 0.0024207000000000, 0.0035204300000000, 0.0000002600000000 ] - [ -0.0003660500000000, -0.0016447500000000, -0.0003836200000000 ] - [ -0.0024239700000000, -0.0069509700000000, -0.0000474700000000 ] - [ 0.0003686200000000, -0.0017621300000000, -0.0004025700000000 ] - [ -0.0000031000000000, -0.0017100100000000, 0.0021721700000000 ] - [ 0.0000015900000000, -0.0017038600000000, 0.0007617300000000 ] - [ 0.0003129500000000, 0.0017466200000000, -0.0003633400000000 ] - [ -0.0027214300000000, 0.0073935700000000, 0.0002580200000000 ] - [ -0.0003177900000000, 0.0016581800000000, -0.0003826600000000 ] - [ 0.0027256400000000, -0.0040154500000000, 0.0002155700000000 ] - [ -0.0000027600000000, 0.0017007700000000, 0.0008389000000000 ] - [ 0.0000046300000000, 0.0016995000000000, 0.0023231200000000 ] - [ 0.0015173500000000, 0.0000000000000000, -0.0015357800000000 ] - [ 0.0015128700000000, 0.0000000000000000, -0.0015394900000000 ] - [ 0.0008001100000000, 0.0000000000000000, 0.0008195100000000 ] - [ 0.0022280400000000, 0.0000000000000000, 0.0008228500000000 ] - [ 0.0022211300000000, 0.0000000000000000, 0.0008027300000000 ] - [ 0.0007937600000000, 0.0000000000000000, 0.0008030800000000 ] - [ -0.0015105300000000, 0.0000000000000000, -0.0018647700000000 ] - [ -0.0015172300000000, 0.0000000000000000, -0.0002700200000000 ] - [ -0.0016033800000000, 0.0000000000000000, 0.0012889700000000 ] - [ -0.0014232900000000, 0.0000000000000000, 0.0001505700000000 ] - [ -0.0014155100000000, 0.0000000000000000, 0.0012756900000000 ] - [ -0.0016037900000000, 0.0000000000000000, 0.0001282500000000 ] - [ 0.0003129500000000, -0.0017466200000000, -0.0003633400000000 ] - [ -0.0027214300000000, -0.0073935700000000, 0.0002580200000000 ] - [ -0.0003177900000000, -0.0016581800000000, -0.0003826600000000 ] - [ 0.0027256400000000, 0.0040154500000000, 0.0002155700000000 ] - [ -0.0000027600000000, -0.0017007700000000, 0.0008389000000000 ] - [ 0.0000046300000000, -0.0016995000000000, 0.0023231200000000 ]