# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ceb8b43d-89bc-447f-bb17-60658c248d0a/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 SnI2 / C2/m (12) / materials id 27194](https://mdr.nims.go.jp/datasets/674ceca3-4b0b-4521-b477-eafb6eb180ea) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.066530225000000, -2.193625420000000, -0.039216355000000 ] # a - [ 7.066530225000000, 2.193625420000000, -0.039216355000000 ] # b - [ -0.391965300000000, 0.000000000000000, 10.714586470000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.263342660000000, 0.263342660000000, 0.303305210000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.736657340000000, 0.736657340000000, 0.696694790000000 ] mass: 118.710000 - symbol: I # 4 coordinates: [ 0.079239190000000, 0.079239190000000, 0.729633090000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.920760810000000, 0.920760810000000, 0.270366910000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.360089000000000, 0.360089000000000, 0.561659420000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.639911000000000, 0.639911000000000, 0.438340580000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.350696700000000, 0.350696700000000, 0.922013180000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.649303300000000, 0.649303300000000, 0.077986820000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.070770450755494, -0.227933171926864, 0.002588953016449 ] # a* - [ 0.070770450755494, 0.227933171926864, 0.002588953016449 ] # b* - [ 0.000518052493787, 0.000000000000000, 0.093349665094554 ] # c*unit_cell: lattice: - [ 14.133060450000000, 0.000000000000000, -0.078432710000000 ] # a - [ 0.000000000000000, 4.387250840000000, 0.000000000000000 ] # b - [ -0.391965300000000, 0.000000000000000, 10.714586470000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.263342660000000, 0.000000000000000, 0.303305210000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.236657340000000, 0.500000000000000, 0.696694790000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.763342660000000, 0.500000000000000, 0.303305210000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 6 coordinates: [ 0.736657340000000, 0.000000000000000, 0.696694790000000 ] mass: 118.710000 reduced_to: 3 - symbol: I # 7 coordinates: [ 0.079239190000000, 0.000000000000000, 0.729633090000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.420760810000000, 0.500000000000000, 0.270366910000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.360089000000000, 0.000000000000000, 0.561659420000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.139911000000000, 0.500000000000000, 0.438340580000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.350696700000000, 0.000000000000000, 0.922013180000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.149303300000000, 0.500000000000000, 0.077986820000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.579239190000000, 0.500000000000000, 0.729633090000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 14 coordinates: [ 0.920760810000000, 0.000000000000000, 0.270366910000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 15 coordinates: [ 0.860089000000000, 0.500000000000000, 0.561659420000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 16 coordinates: [ 0.639911000000000, 0.000000000000000, 0.438340580000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 17 coordinates: [ 0.850696700000000, 0.500000000000000, 0.922013180000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 18 coordinates: [ 0.649303300000000, 0.000000000000000, 0.077986820000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 14.133060450000000, 0.000000000000000, -0.078432710000000 ] # a - [ 0.000000000000000, 17.549003360000000, 0.000000000000000 ] # b - [ -0.783930600000000, 0.000000000000000, 21.429172940000001 ] # c points: - symbol: Sn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 8 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 9 coordinates: [ 0.263342660000000, 0.000000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.263342660000000, 0.250000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.263342660000000, 0.500000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.263342660000000, 0.750000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 13 coordinates: [ 0.263342660000000, 0.000000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 14 coordinates: [ 0.263342660000000, 0.250000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 15 coordinates: [ 0.263342660000000, 0.500000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 16 coordinates: [ 0.263342660000000, 0.750000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 17 coordinates: [ 0.236657340000000, 0.125000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.236657340000000, 0.375000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 19 coordinates: [ 0.236657340000000, 0.625000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 20 coordinates: [ 0.236657340000000, 0.875000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 21 coordinates: [ 0.236657340000000, 0.125000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 22 coordinates: [ 0.236657340000000, 0.375000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 23 coordinates: [ 0.236657340000000, 0.625000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 24 coordinates: [ 0.236657340000000, 0.875000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 25 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 26 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 27 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 28 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 29 coordinates: [ 0.500000000000000, 0.125000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 30 coordinates: [ 0.500000000000000, 0.375000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 31 coordinates: [ 0.500000000000000, 0.625000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 32 coordinates: [ 0.500000000000000, 0.875000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 33 coordinates: [ 0.763342660000000, 0.125000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 34 coordinates: [ 0.763342660000000, 0.375000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 35 coordinates: [ 0.763342660000000, 0.625000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 36 coordinates: [ 0.763342660000000, 0.875000000000000, 0.151652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 37 coordinates: [ 0.763342660000000, 0.125000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 38 coordinates: [ 0.763342660000000, 0.375000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 39 coordinates: [ 0.763342660000000, 0.625000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 40 coordinates: [ 0.763342660000000, 0.875000000000000, 0.651652605000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 41 coordinates: [ 0.736657340000000, 0.000000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 42 coordinates: [ 0.736657340000000, 0.250000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 43 coordinates: [ 0.736657340000000, 0.500000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 44 coordinates: [ 0.736657340000000, 0.750000000000000, 0.348347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 45 coordinates: [ 0.736657340000000, 0.000000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 46 coordinates: [ 0.736657340000000, 0.250000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 47 coordinates: [ 0.736657340000000, 0.500000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 48 coordinates: [ 0.736657340000000, 0.750000000000000, 0.848347395000000 ] mass: 118.710000 reduced_to: 17 - symbol: I # 49 coordinates: [ 0.079239190000000, 0.000000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.079239190000000, 0.250000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.079239190000000, 0.500000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.079239190000000, 0.750000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.079239190000000, 0.000000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.079239190000000, 0.250000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.079239190000000, 0.500000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.079239190000000, 0.750000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.420760810000000, 0.125000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.420760810000000, 0.375000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.420760810000000, 0.625000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.420760810000000, 0.875000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.420760810000000, 0.125000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.420760810000000, 0.375000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.420760810000000, 0.625000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.420760810000000, 0.875000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.360089000000000, 0.000000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.360089000000000, 0.250000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.360089000000000, 0.500000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.360089000000000, 0.750000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.360089000000000, 0.000000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.360089000000000, 0.250000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.360089000000000, 0.500000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.360089000000000, 0.750000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.139911000000000, 0.125000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.139911000000000, 0.375000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.139911000000000, 0.625000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.139911000000000, 0.875000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.139911000000000, 0.125000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.139911000000000, 0.375000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.139911000000000, 0.625000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.139911000000000, 0.875000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.350696700000000, 0.000000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.350696700000000, 0.250000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.350696700000000, 0.500000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.350696700000000, 0.750000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.350696700000000, 0.000000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.350696700000000, 0.250000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.350696700000000, 0.500000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.350696700000000, 0.750000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.149303300000000, 0.125000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.149303300000000, 0.375000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.149303300000000, 0.625000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.149303300000000, 0.875000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.149303300000000, 0.125000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.149303300000000, 0.375000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.149303300000000, 0.625000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.149303300000000, 0.875000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.579239190000000, 0.125000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 98 coordinates: [ 0.579239190000000, 0.375000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 99 coordinates: [ 0.579239190000000, 0.625000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 100 coordinates: [ 0.579239190000000, 0.875000000000000, 0.364816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 101 coordinates: [ 0.579239190000000, 0.125000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 102 coordinates: [ 0.579239190000000, 0.375000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 103 coordinates: [ 0.579239190000000, 0.625000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 104 coordinates: [ 0.579239190000000, 0.875000000000000, 0.864816545000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 105 coordinates: [ 0.920760810000000, 0.000000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 106 coordinates: [ 0.920760810000000, 0.250000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 107 coordinates: [ 0.920760810000000, 0.500000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 108 coordinates: [ 0.920760810000000, 0.750000000000000, 0.135183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 109 coordinates: [ 0.920760810000000, 0.000000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 110 coordinates: [ 0.920760810000000, 0.250000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 111 coordinates: [ 0.920760810000000, 0.500000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 112 coordinates: [ 0.920760810000000, 0.750000000000000, 0.635183455000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 113 coordinates: [ 0.860089000000000, 0.125000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 114 coordinates: [ 0.860089000000000, 0.375000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 115 coordinates: [ 0.860089000000000, 0.625000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 116 coordinates: [ 0.860089000000000, 0.875000000000000, 0.280829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 117 coordinates: [ 0.860089000000000, 0.125000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 118 coordinates: [ 0.860089000000000, 0.375000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 119 coordinates: [ 0.860089000000000, 0.625000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 120 coordinates: [ 0.860089000000000, 0.875000000000000, 0.780829710000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 121 coordinates: [ 0.639911000000000, 0.000000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 122 coordinates: [ 0.639911000000000, 0.250000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 123 coordinates: [ 0.639911000000000, 0.500000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 124 coordinates: [ 0.639911000000000, 0.750000000000000, 0.219170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 125 coordinates: [ 0.639911000000000, 0.000000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 126 coordinates: [ 0.639911000000000, 0.250000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 127 coordinates: [ 0.639911000000000, 0.500000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 128 coordinates: [ 0.639911000000000, 0.750000000000000, 0.719170290000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 129 coordinates: [ 0.850696700000000, 0.125000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 130 coordinates: [ 0.850696700000000, 0.375000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 131 coordinates: [ 0.850696700000000, 0.625000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 132 coordinates: [ 0.850696700000000, 0.875000000000000, 0.461006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 133 coordinates: [ 0.850696700000000, 0.125000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 134 coordinates: [ 0.850696700000000, 0.375000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 135 coordinates: [ 0.850696700000000, 0.625000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 136 coordinates: [ 0.850696700000000, 0.875000000000000, 0.961006590000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 137 coordinates: [ 0.649303300000000, 0.000000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 138 coordinates: [ 0.649303300000000, 0.250000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 139 coordinates: [ 0.649303300000000, 0.500000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 140 coordinates: [ 0.649303300000000, 0.750000000000000, 0.038993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 141 coordinates: [ 0.649303300000000, 0.000000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 142 coordinates: [ 0.649303300000000, 0.250000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 143 coordinates: [ 0.649303300000000, 0.500000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 144 coordinates: [ 0.649303300000000, 0.750000000000000, 0.538993410000000 ] mass: 126.904470 reduced_to: 89born_effective_charge:- # 1 (Sn) - [ 4.098907180000000, 0.000000000000000, -1.398028820000000 ] - [ 0.000000000000000, 4.592469280000000, 0.000000000000000 ] - [ 0.409943260000000, -0.000000000000000, 4.139294780000000 ]- # 2 (Sn) - [ 3.032930940000000, 0.000000000000000, 0.378115330000000 ] - [ 0.000000000000000, 5.059404200000000, -0.000000000000000 ] - [ -0.596797300000000, 0.000000000000000, 3.857942400000000 ]- # 3 (Sn) - [ 3.032930940000000, 0.000000000000000, 0.378115330000000 ] - [ 0.000000000000000, 5.059404200000000, -0.000000000000000 ] - [ -0.596797300000000, 0.000000000000000, 3.857942400000000 ]- # 4 (I) - [ -2.145010140000000, -0.000000000000000, 1.325723390000000 ] - [ -0.000000000000000, -2.188022940000000, -0.000000000000000 ] - [ 1.467974410000000, -0.000000000000000, -1.886981840000000 ]- # 5 (I) - [ -2.145010140000000, -0.000000000000000, 1.325723390000000 ] - [ -0.000000000000000, -2.188022940000000, -0.000000000000000 ] - [ 1.467974410000000, -0.000000000000000, -1.886981840000000 ]- # 6 (I) - [ -0.946725010000000, -0.000000000000000, 0.037795190000000 ] - [ -0.000000000000000, -2.008324820000000, -0.000000000000000 ] - [ 0.221249260000000, -0.000000000000000, -2.252017730000000 ]- # 7 (I) - [ -0.946725010000000, -0.000000000000000, 0.037795190000000 ] - [ -0.000000000000000, -2.008324820000000, -0.000000000000000 ] - [ 0.221249260000000, -0.000000000000000, -2.252017730000000 ]- # 8 (I) - [ -1.990649380000000, -0.000000000000000, -1.042619500000000 ] - [ -0.000000000000000, -3.159291080000000, 0.000000000000000 ] - [ -1.297398000000000, 0.000000000000000, -1.788590210000000 ]- # 9 (I) - [ -1.990649380000000, -0.000000000000000, -1.042619500000000 ] - [ -0.000000000000000, -3.159291080000000, 0.000000000000000 ] - [ -1.297398000000000, 0.000000000000000, -1.788590210000000 ]dielectric_constant: - [ 7.952384150000000, 0.000000000000000, -0.054641910000000 ] - [ 0.000000000000000, 9.857973579999999, 0.000000000000000 ] - [ -0.054633820000000, 0.000000000000000, 8.906033280000001 ]displacements:- atom: 1 displacement: [ 0.0099998460137362, 0.0000000000000000, -0.0000554950589234 ] forces: - [ -0.0308750200000000, 0.0000000000000000, -0.0009777300000000 ] - [ -0.0072612500000000, 0.0000015400000000, -0.0024505200000000 ] - [ -0.0001995900000000, 0.0000000000000000, 0.0000745600000000 ] - [ -0.0072612500000000, -0.0000015400000000, -0.0024505200000000 ] - [ -0.0004302700000000, 0.0000000000000000, 0.0001961100000000 ] - [ -0.0003117300000000, -0.0000002300000000, 0.0001998300000000 ] - [ -0.0002158200000000, 0.0000000000000000, 0.0001964600000000 ] - [ -0.0003117300000000, 0.0000002300000000, 0.0001998300000000 ] - [ 0.0018147700000000, 0.0000000000000000, 0.0084728800000000 ] - [ 0.0010735300000000, 0.0018389600000000, 0.0076351300000000 ] - [ -0.0002896100000000, 0.0000000000000000, 0.0053932800000000 ] - [ 0.0010735300000000, -0.0018389600000000, 0.0076351300000000 ] - [ 0.0000658600000000, 0.0000000000000000, 0.0052747300000000 ] - [ 0.0000290600000000, 0.0003695000000000, 0.0054125000000000 ] - [ -0.0002064300000000, 0.0000000000000000, 0.0056995700000000 ] - [ 0.0000290600000000, -0.0003695000000000, 0.0054125000000000 ] - [ 0.0001291600000000, 0.0000778400000000, -0.0051156200000000 ] - [ 0.0001479400000000, 0.0002074700000000, -0.0055231500000000 ] - [ 0.0001479400000000, -0.0002074700000000, -0.0055231500000000 ] - [ 0.0001291600000000, -0.0000778400000000, -0.0051156200000000 ] - [ 0.0021545800000000, 0.0019934200000000, -0.0070382400000000 ] - [ 0.0001809200000000, 0.0002998000000000, -0.0056644100000000 ] - [ 0.0001809200000000, -0.0002998000000000, -0.0056644100000000 ] - [ 0.0021545800000000, -0.0019934200000000, -0.0070382400000000 ] - [ 0.0018978700000000, 0.0000040500000000, -0.0001358000000000 ] - [ 0.0006872800000000, -0.0000008900000000, -0.0001356700000000 ] - [ 0.0006872800000000, 0.0000008900000000, -0.0001356700000000 ] - [ 0.0018978700000000, -0.0000040500000000, -0.0001358000000000 ] - [ 0.0004510200000000, 0.0000004700000000, -0.0000865200000000 ] - [ 0.0002891000000000, 0.0000000600000000, -0.0001665300000000 ] - [ 0.0002891000000000, -0.0000000600000000, -0.0001665300000000 ] - [ 0.0004510200000000, -0.0000004700000000, -0.0000865200000000 ] - [ 0.0017782500000000, -0.0020061600000000, 0.0044311900000000 ] - [ -0.0002045400000000, -0.0002998700000000, 0.0058017300000000 ] - [ -0.0002045400000000, 0.0002998700000000, 0.0058017300000000 ] - [ 0.0017782500000000, 0.0020061600000000, 0.0044311900000000 ] - [ -0.0002579300000000, -0.0000766200000000, 0.0063447000000000 ] - [ -0.0002383000000000, -0.0002076300000000, 0.0059398600000000 ] - [ -0.0002383000000000, 0.0002076300000000, 0.0059398600000000 ] - [ -0.0002579300000000, 0.0000766200000000, 0.0063447000000000 ] - [ 0.0004514000000000, 0.0000000000000000, -0.0061913100000000 ] - [ 0.0004143000000000, -0.0003711000000000, -0.0060527900000000 ] - [ 0.0001785100000000, 0.0000000000000000, -0.0057632300000000 ] - [ 0.0004143000000000, 0.0003711000000000, -0.0060527900000000 ] - [ 0.0021914300000000, 0.0000000000000000, -0.0029989100000000 ] - [ 0.0014587800000000, -0.0018429700000000, -0.0038213500000000 ] - [ 0.0000954900000000, 0.0000000000000000, -0.0060700500000000 ] - [ 0.0014587800000000, 0.0018429700000000, -0.0038213500000000 ] - [ 0.0059158400000000, 0.0000000000000000, -0.0016525300000000 ] - [ 0.0058369700000000, -0.0001135500000000, -0.0015930800000000 ] - [ 0.0058103700000000, 0.0000000000000000, -0.0015614800000000 ] - [ 0.0058369700000000, 0.0001135500000000, -0.0015930800000000 ] - [ 0.0061161400000000, 0.0000000000000000, -0.0047644300000000 ] - [ 0.0058151600000000, -0.0002761500000000, -0.0014629000000000 ] - [ 0.0057371700000000, 0.0000000000000000, -0.0014760000000000 ] - [ 0.0058151600000000, 0.0002761500000000, -0.0014629000000000 ] - [ -0.0062915300000000, -0.0002784200000000, 0.0016269600000000 ] - [ -0.0061388600000000, -0.0003774900000000, 0.0016681800000000 ] - [ -0.0061388600000000, 0.0003774900000000, 0.0016681800000000 ] - [ -0.0062915300000000, 0.0002784200000000, 0.0016269600000000 ] - [ -0.0058599200000000, -0.0000667200000000, 0.0015483600000000 ] - [ -0.0058705700000000, -0.0001607300000000, 0.0015641700000000 ] - [ -0.0058705700000000, 0.0001607300000000, 0.0015641700000000 ] - [ -0.0058599200000000, 0.0000667200000000, 0.0015483600000000 ] - [ -0.0006907900000000, 0.0000000000000000, -0.0037560200000000 ] - [ -0.0006204400000000, -0.0000118200000000, -0.0036168900000000 ] - [ -0.0004170200000000, 0.0000000000000000, -0.0027175100000000 ] - [ -0.0006204400000000, 0.0000118200000000, -0.0036168900000000 ] - [ -0.0005903600000000, 0.0000000000000000, -0.0025310600000000 ] - [ -0.0006667200000000, -0.0005530800000000, -0.0024762800000000 ] - [ -0.0005013700000000, 0.0000000000000000, -0.0028618400000000 ] - [ -0.0006667200000000, 0.0005530800000000, -0.0024762800000000 ] - [ 0.0002103600000000, -0.0002192900000000, 0.0024648100000000 ] - [ 0.0006418200000000, -0.0003274400000000, 0.0026007200000000 ] - [ 0.0006418200000000, 0.0003274400000000, 0.0026007200000000 ] - [ 0.0002103600000000, 0.0002192900000000, 0.0024648100000000 ] - [ 0.0001586200000000, -0.0003308400000000, 0.0033711500000000 ] - [ 0.0004518400000000, -0.0000454400000000, 0.0028780500000000 ] - [ 0.0004518400000000, 0.0000454400000000, 0.0028780500000000 ] - [ 0.0001586200000000, 0.0003308400000000, 0.0033711500000000 ] - [ 0.0032462900000000, 0.0000000000000000, -0.0030757800000000 ] - [ 0.0033146600000000, -0.0000436100000000, -0.0030019500000000 ] - [ 0.0033721900000000, 0.0000000000000000, -0.0028183700000000 ] - [ 0.0033146600000000, 0.0000436100000000, -0.0030019500000000 ] - [ 0.0027109200000000, 0.0000000000000000, -0.0031596400000000 ] - [ 0.0028062800000000, -0.0001428200000000, -0.0029620300000000 ] - [ 0.0032735900000000, 0.0000000000000000, -0.0028945900000000 ] - [ 0.0028062800000000, 0.0001428200000000, -0.0029620300000000 ] - [ 0.0042568100000000, 0.0027082100000000, 0.0043599200000000 ] - [ -0.0025516500000000, 0.0005925900000000, 0.0032936700000000 ] - [ -0.0025516500000000, -0.0005925900000000, 0.0032936700000000 ] - [ 0.0042568100000000, -0.0027082100000000, 0.0043599200000000 ] - [ -0.0033423100000000, 0.0000041200000000, 0.0029541000000000 ] - [ -0.0033911900000000, -0.0000245000000000, 0.0028285800000000 ] - [ -0.0033911900000000, 0.0000245000000000, 0.0028285800000000 ] - [ -0.0033423100000000, -0.0000041200000000, 0.0029541000000000 ] - [ 0.0054706300000000, 0.0000665400000000, -0.0012600900000000 ] - [ 0.0054598200000000, 0.0001618900000000, -0.0012440600000000 ] - [ 0.0054598200000000, -0.0001618900000000, -0.0012440600000000 ] - [ 0.0054706300000000, -0.0000665400000000, -0.0012600900000000 ] - [ 0.0050387800000000, 0.0002771600000000, -0.0011830200000000 ] - [ 0.0051926600000000, 0.0003779100000000, -0.0011397100000000 ] - [ 0.0051926600000000, -0.0003779100000000, -0.0011397100000000 ] - [ 0.0050387800000000, -0.0002771600000000, -0.0011830200000000 ] - [ -0.0052637300000000, 0.0000000000000000, -0.0018865500000000 ] - [ -0.0055133000000000, 0.0002763800000000, 0.0013432300000000 ] - [ -0.0055924200000000, 0.0000000000000000, 0.0013321700000000 ] - [ -0.0055133000000000, -0.0002763800000000, 0.0013432300000000 ] - [ -0.0054152200000000, 0.0000000000000000, 0.0011565100000000 ] - [ -0.0054939500000000, 0.0001131900000000, 0.0012158600000000 ] - [ -0.0055208800000000, 0.0000000000000000, 0.0012472500000000 ] - [ -0.0054939500000000, -0.0001131900000000, 0.0012158600000000 ] - [ -0.0007916000000000, 0.0003329800000000, -0.0023841200000000 ] - [ -0.0004963200000000, 0.0000454300000000, -0.0028781300000000 ] - [ -0.0004963200000000, -0.0000454300000000, -0.0028781300000000 ] - [ -0.0007916000000000, -0.0003329800000000, -0.0023841200000000 ] - [ -0.0007358500000000, 0.0002176500000000, -0.0032869300000000 ] - [ -0.0003056100000000, 0.0003282400000000, -0.0031549500000000 ] - [ -0.0003056100000000, -0.0003282400000000, -0.0031549500000000 ] - [ -0.0007358500000000, -0.0002176500000000, -0.0032869300000000 ] - [ 0.0003571400000000, 0.0000000000000000, 0.0032249600000000 ] - [ 0.0002817700000000, 0.0005548100000000, 0.0032807900000000 ] - [ 0.0004470900000000, 0.0000000000000000, 0.0028933200000000 ] - [ 0.0002817700000000, -0.0005548100000000, 0.0032807900000000 ] - [ 0.0002589700000000, 0.0000000000000000, 0.0020041500000000 ] - [ 0.0003263800000000, 0.0000114700000000, 0.0021357400000000 ] - [ 0.0005316600000000, 0.0000000000000000, 0.0030392500000000 ] - [ 0.0003263800000000, -0.0000114700000000, 0.0021357400000000 ] - [ 0.0036092700000000, -0.0000039400000000, -0.0026059400000000 ] - [ 0.0035601700000000, 0.0000244800000000, -0.0027320600000000 ] - [ 0.0035601700000000, -0.0000244800000000, -0.0027320600000000 ] - [ 0.0036092700000000, 0.0000039400000000, -0.0026059400000000 ] - [ 0.0110165400000000, -0.0024968400000000, -0.0012902500000000 ] - [ 0.0044028300000000, -0.0005945700000000, -0.0022647500000000 ] - [ 0.0044028300000000, 0.0005945700000000, -0.0022647500000000 ] - [ 0.0110165400000000, 0.0024968400000000, -0.0012902500000000 ] - [ -0.0042360100000000, 0.0000000000000000, 0.0024015800000000 ] - [ -0.0041475000000000, 0.0001435300000000, 0.0025977700000000 ] - [ -0.0036766600000000, 0.0000000000000000, 0.0026658900000000 ] - [ -0.0041475000000000, -0.0001435300000000, 0.0025977700000000 ] - [ -0.0037049400000000, 0.0000000000000000, 0.0024858100000000 ] - [ -0.0036368200000000, 0.0000430400000000, 0.0025589000000000 ] - [ -0.0035792000000000, 0.0000000000000000, 0.0027422900000000 ] - [ -0.0036368200000000, -0.0000430400000000, 0.0025589000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0337997600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0082240100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0023191700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081594900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000915400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000009600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000861100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000008700000000, 0.0000000000000000 ] - [ -0.0001918500000000, -0.0041528900000000, 0.0057361000000000 ] - [ 0.0011368300000000, 0.0018294300000000, 0.0079257300000000 ] - [ -0.0001919000000000, 0.0014161800000000, 0.0057320500000000 ] - [ -0.0015249600000000, 0.0018306300000000, 0.0035303700000000 ] - [ -0.0001924000000000, -0.0002158600000000, 0.0057332900000000 ] - [ -0.0002439700000000, -0.0000852700000000, 0.0056304800000000 ] - [ -0.0001920000000000, 0.0002941000000000, 0.0057314800000000 ] - [ -0.0001420600000000, -0.0000831000000000, 0.0058338800000000 ] - [ 0.0002923400000000, -0.0003705700000000, -0.0051435000000000 ] - [ 0.0001308400000000, 0.0003696500000000, -0.0054529400000000 ] - [ 0.0002539600000000, 0.0003699500000000, -0.0060102600000000 ] - [ 0.0000928900000000, -0.0003720300000000, -0.0063171200000000 ] - [ 0.0004628700000000, -0.0012069100000000, -0.0067961300000000 ] - [ 0.0006271700000000, 0.0009180000000000, -0.0060333600000000 ] - [ -0.0002400800000000, 0.0009172700000000, -0.0054326200000000 ] - [ -0.0000889000000000, -0.0011877000000000, -0.0046706000000000 ] - [ 0.0000000000000000, -0.0009163900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010181500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010190600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009189200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001971900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002163200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002157300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001977100000000, 0.0000000000000000 ] - [ -0.0004628700000000, -0.0012069100000000, 0.0067961300000000 ] - [ -0.0006271700000000, 0.0009180000000000, 0.0060333600000000 ] - [ 0.0002400800000000, 0.0009172700000000, 0.0054326200000000 ] - [ 0.0000889000000000, -0.0011877000000000, 0.0046706000000000 ] - [ -0.0002923400000000, -0.0003705700000000, 0.0051435000000000 ] - [ -0.0001308400000000, 0.0003696500000000, 0.0054529400000000 ] - [ -0.0002539600000000, 0.0003699500000000, 0.0060102600000000 ] - [ -0.0000928900000000, -0.0003720300000000, 0.0063171200000000 ] - [ 0.0001924000000000, -0.0002158600000000, -0.0057332900000000 ] - [ 0.0002439700000000, -0.0000852700000000, -0.0056304800000000 ] - [ 0.0001920000000000, 0.0002941000000000, -0.0057314800000000 ] - [ 0.0001420600000000, -0.0000831000000000, -0.0058338800000000 ] - [ 0.0001918500000000, -0.0041528900000000, -0.0057361000000000 ] - [ -0.0011368300000000, 0.0018294300000000, -0.0079257300000000 ] - [ 0.0001919000000000, 0.0014161800000000, -0.0057320500000000 ] - [ 0.0015249600000000, 0.0018306300000000, -0.0035303700000000 ] - [ 0.0056655100000000, 0.0002479000000000, -0.0014046900000000 ] - [ 0.0056541600000000, -0.0000264700000000, -0.0014348300000000 ] - [ 0.0056654700000000, -0.0002055200000000, -0.0014045300000000 ] - [ 0.0056766300000000, -0.0000261600000000, -0.0013746500000000 ] - [ 0.0056703000000000, 0.0018379200000000, -0.0013908400000000 ] - [ 0.0048101100000000, -0.0001887900000000, -0.0008172300000000 ] - [ 0.0056647000000000, -0.0002295900000000, -0.0014043800000000 ] - [ 0.0065156200000000, -0.0001880000000000, -0.0019886100000000 ] - [ -0.0056338900000000, 0.0004414200000000, 0.0010881100000000 ] - [ -0.0058310900000000, -0.0005607200000000, 0.0014125200000000 ] - [ -0.0054989800000000, -0.0005619200000000, 0.0013951800000000 ] - [ -0.0056969400000000, 0.0004428100000000, 0.0017200500000000 ] - [ -0.0056151500000000, 0.0000834600000000, 0.0013656000000000 ] - [ -0.0055683900000000, -0.0000595300000000, 0.0013491500000000 ] - [ -0.0057616300000000, -0.0000610600000000, 0.0014594000000000 ] - [ -0.0057152100000000, 0.0000834700000000, 0.0014433800000000 ] - [ -0.0004743600000000, 0.0001520900000000, -0.0028799200000000 ] - [ -0.0006669800000000, -0.0000039600000000, -0.0037915000000000 ] - [ -0.0004739100000000, -0.0001393300000000, -0.0028782500000000 ] - [ -0.0002786800000000, -0.0000038000000000, -0.0019601700000000 ] - [ -0.0004735900000000, 0.0004882800000000, -0.0028771200000000 ] - [ -0.0004128400000000, 0.0000698300000000, -0.0028847100000000 ] - [ -0.0004739100000000, -0.0004031100000000, -0.0028769900000000 ] - [ -0.0005337600000000, 0.0000664100000000, -0.0028726500000000 ] - [ -0.0001081300000000, 0.0003406200000000, 0.0027747300000000 ] - [ 0.0005309100000000, -0.0005225600000000, 0.0026790200000000 ] - [ 0.0004154100000000, -0.0005234500000000, 0.0030764800000000 ] - [ 0.0010540000000000, 0.0003420800000000, 0.0029762200000000 ] - [ 0.0006121400000000, 0.0002519300000000, 0.0029131400000000 ] - [ 0.0003838900000000, -0.0001187000000000, 0.0030084400000000 ] - [ 0.0005630600000000, -0.0001184300000000, 0.0027479500000000 ] - [ 0.0003372400000000, 0.0002490100000000, 0.0028408000000000 ] - [ 0.0034751400000000, 0.0002335600000000, -0.0027809800000000 ] - [ 0.0033557600000000, -0.0000463500000000, -0.0030041100000000 ] - [ 0.0034753500000000, -0.0001461500000000, -0.0027804200000000 ] - [ 0.0035944500000000, -0.0000460500000000, -0.0025567600000000 ] - [ 0.0034735800000000, 0.0007236700000000, -0.0027789200000000 ] - [ 0.0029285000000000, -0.0002813700000000, -0.0027154300000000 ] - [ 0.0034745800000000, -0.0006870200000000, -0.0027801900000000 ] - [ 0.0040227200000000, -0.0002814800000000, -0.0028440400000000 ] - [ 0.0023032900000000, 0.0053784900000000, 0.0037542500000000 ] - [ -0.0041520500000000, -0.0020034000000000, 0.0023180400000000 ] - [ -0.0028047100000000, -0.0019990100000000, 0.0032391400000000 ] - [ -0.0090260800000000, 0.0051456600000000, 0.0019030800000000 ] - [ -0.0034538100000000, 0.0000608400000000, 0.0027903700000000 ] - [ -0.0034631500000000, -0.0000540900000000, 0.0028085000000000 ] - [ -0.0034873000000000, -0.0000542500000000, 0.0027524600000000 ] - [ -0.0034967800000000, 0.0000608000000000, 0.0027699700000000 ] - [ 0.0056151500000000, 0.0000834600000000, -0.0013656000000000 ] - [ 0.0055683900000000, -0.0000595300000000, -0.0013491500000000 ] - [ 0.0057616300000000, -0.0000610600000000, -0.0014594000000000 ] - [ 0.0057152100000000, 0.0000834700000000, -0.0014433800000000 ] - [ 0.0056338900000000, 0.0004414200000000, -0.0010881100000000 ] - [ 0.0058310900000000, -0.0005607200000000, -0.0014125200000000 ] - [ 0.0054989800000000, -0.0005619200000000, -0.0013951800000000 ] - [ 0.0056969400000000, 0.0004428100000000, -0.0017200500000000 ] - [ -0.0056703000000000, 0.0018379200000000, 0.0013908400000000 ] - [ -0.0048101100000000, -0.0001887900000000, 0.0008172300000000 ] - [ -0.0056647000000000, -0.0002295900000000, 0.0014043800000000 ] - [ -0.0065156200000000, -0.0001880000000000, 0.0019886100000000 ] - [ -0.0056655100000000, 0.0002479000000000, 0.0014046900000000 ] - [ -0.0056541600000000, -0.0000264700000000, 0.0014348300000000 ] - [ -0.0056654700000000, -0.0002055200000000, 0.0014045300000000 ] - [ -0.0056766300000000, -0.0000261600000000, 0.0013746500000000 ] - [ -0.0006121400000000, 0.0002519300000000, -0.0029131400000000 ] - [ -0.0003838900000000, -0.0001187000000000, -0.0030084400000000 ] - [ -0.0005630600000000, -0.0001184300000000, -0.0027479500000000 ] - [ -0.0003372400000000, 0.0002490100000000, -0.0028408000000000 ] - [ 0.0001081300000000, 0.0003406200000000, -0.0027747300000000 ] - [ -0.0005309100000000, -0.0005225600000000, -0.0026790200000000 ] - [ -0.0004154100000000, -0.0005234500000000, -0.0030764800000000 ] - [ -0.0010540000000000, 0.0003420800000000, -0.0029762200000000 ] - [ 0.0004735900000000, 0.0004882800000000, 0.0028771200000000 ] - [ 0.0004128400000000, 0.0000698300000000, 0.0028847100000000 ] - [ 0.0004739100000000, -0.0004031100000000, 0.0028769900000000 ] - [ 0.0005337600000000, 0.0000664100000000, 0.0028726500000000 ] - [ 0.0004743600000000, 0.0001520900000000, 0.0028799200000000 ] - [ 0.0006669800000000, -0.0000039600000000, 0.0037915000000000 ] - [ 0.0004739100000000, -0.0001393300000000, 0.0028782500000000 ] - [ 0.0002786800000000, -0.0000038000000000, 0.0019601700000000 ] - [ 0.0034538100000000, 0.0000608400000000, -0.0027903700000000 ] - [ 0.0034631500000000, -0.0000540900000000, -0.0028085000000000 ] - [ 0.0034873000000000, -0.0000542500000000, -0.0027524600000000 ] - [ 0.0034967800000000, 0.0000608000000000, -0.0027699700000000 ] - [ -0.0023032900000000, 0.0053784900000000, -0.0037542500000000 ] - [ 0.0041520500000000, -0.0020034000000000, -0.0023180400000000 ] - [ 0.0028047100000000, -0.0019990100000000, -0.0032391400000000 ] - [ 0.0090260800000000, 0.0051456600000000, -0.0019030800000000 ] - [ -0.0034735800000000, 0.0007236700000000, 0.0027789200000000 ] - [ -0.0029285000000000, -0.0002813700000000, 0.0027154300000000 ] - [ -0.0034745800000000, -0.0006870200000000, 0.0027801900000000 ] - [ -0.0040227200000000, -0.0002814800000000, 0.0028440400000000 ] - [ -0.0034751400000000, 0.0002335600000000, 0.0027809800000000 ] - [ -0.0033557600000000, -0.0000463500000000, 0.0030041100000000 ] - [ -0.0034753500000000, -0.0001461500000000, 0.0027804200000000 ] - [ -0.0035944500000000, -0.0000460500000000, 0.0025567600000000 ]- atom: 1 displacement: [ -0.0003655794705154, 0.0000000000000000, 0.0099933153483085 ] forces: - [ -0.0000173200000000, 0.0000000000000000, -0.0317375800000000 ] - [ -0.0021961500000000, -0.0000113700000000, -0.0023744000000000 ] - [ 0.0000800000000000, 0.0000000000000000, -0.0005605200000000 ] - [ -0.0021961500000000, 0.0000113700000000, -0.0023744000000000 ] - [ 0.0002162600000000, 0.0000000000000000, 0.0007508600000000 ] - [ 0.0002137500000000, 0.0000003600000000, 0.0005250500000000 ] - [ 0.0002054200000000, 0.0000000000000000, 0.0003742100000000 ] - [ 0.0002137500000000, -0.0000003600000000, 0.0005250500000000 ] - [ 0.0013766800000000, 0.0000000000000000, 0.0064317700000000 ] - [ 0.0001654700000000, 0.0007106400000000, 0.0058039100000000 ] - [ -0.0002482400000000, 0.0000000000000000, 0.0054416500000000 ] - [ 0.0001654700000000, -0.0007106400000000, 0.0058039100000000 ] - [ -0.0006070800000000, 0.0000000000000000, 0.0068411600000000 ] - [ -0.0005014400000000, -0.0006764600000000, 0.0066525600000000 ] - [ -0.0000782100000000, 0.0000000000000000, 0.0060289300000000 ] - [ -0.0005014400000000, 0.0006764600000000, 0.0066525600000000 ] - [ 0.0002698700000000, 0.0001302200000000, -0.0050330200000000 ] - [ 0.0001758700000000, 0.0001424300000000, -0.0054889100000000 ] - [ 0.0001758700000000, -0.0001424300000000, -0.0054889100000000 ] - [ 0.0002698700000000, -0.0001302200000000, -0.0050330200000000 ] - [ -0.0040013800000000, -0.0051583900000000, -0.0053402500000000 ] - [ 0.0001467800000000, -0.0005760000000000, -0.0060865500000000 ] - [ 0.0001467800000000, 0.0005760000000000, -0.0060865500000000 ] - [ -0.0040013800000000, 0.0051583900000000, -0.0053402500000000 ] - [ -0.0002096100000000, 0.0000004100000000, -0.0008112800000000 ] - [ -0.0001624100000000, 0.0000004700000000, -0.0003028600000000 ] - [ -0.0001624100000000, -0.0000004700000000, -0.0003028600000000 ] - [ -0.0002096100000000, -0.0000004100000000, -0.0008112800000000 ] - [ -0.0000985200000000, 0.0000003100000000, 0.0008021400000000 ] - [ -0.0001720000000000, -0.0000004300000000, 0.0008149000000000 ] - [ -0.0001720000000000, 0.0000004300000000, 0.0008149000000000 ] - [ -0.0000985200000000, -0.0000003100000000, 0.0008021400000000 ] - [ -0.0044101500000000, 0.0051849200000000, 0.0061325700000000 ] - [ -0.0002382700000000, 0.0005794700000000, 0.0053745000000000 ] - [ -0.0002382700000000, -0.0005794700000000, 0.0053745000000000 ] - [ -0.0044101500000000, -0.0051849200000000, 0.0061325700000000 ] - [ -0.0001178500000000, -0.0001295300000000, 0.0064291700000000 ] - [ -0.0002108900000000, -0.0001424700000000, 0.0059755600000000 ] - [ -0.0002108900000000, 0.0001424700000000, 0.0059755600000000 ] - [ -0.0001178500000000, 0.0001295300000000, 0.0064291700000000 ] - [ -0.0002206300000000, 0.0000000000000000, -0.0046178700000000 ] - [ -0.0001123400000000, 0.0006764800000000, -0.0048047400000000 ] - [ 0.0003090700000000, 0.0000000000000000, -0.0054315700000000 ] - [ -0.0001123400000000, -0.0006764800000000, -0.0048047400000000 ] - [ 0.0017583700000000, 0.0000000000000000, -0.0050227600000000 ] - [ 0.0005583100000000, -0.0007186800000000, -0.0056425600000000 ] - [ 0.0001394800000000, 0.0000000000000000, -0.0060175600000000 ] - [ 0.0005583100000000, 0.0007186800000000, -0.0056425600000000 ] - [ 0.0057847600000000, 0.0000000000000000, -0.0016355900000000 ] - [ 0.0057746400000000, -0.0000752500000000, -0.0015868000000000 ] - [ 0.0057678600000000, 0.0000000000000000, -0.0015361600000000 ] - [ 0.0057746400000000, 0.0000752500000000, -0.0015868000000000 ] - [ 0.0072382700000000, 0.0000000000000000, 0.0095113000000000 ] - [ 0.0054741100000000, 0.0004349500000000, -0.0009158000000000 ] - [ 0.0054141400000000, 0.0000000000000000, -0.0011785700000000 ] - [ 0.0054741100000000, -0.0004349500000000, -0.0009158000000000 ] - [ -0.0059839000000000, -0.0002065800000000, 0.0016451400000000 ] - [ -0.0058085800000000, -0.0001452300000000, 0.0015464400000000 ] - [ -0.0058085800000000, 0.0001452300000000, 0.0015464400000000 ] - [ -0.0059839000000000, 0.0002065800000000, 0.0016451400000000 ] - [ -0.0053158300000000, 0.0001081600000000, 0.0010211400000000 ] - [ -0.0052244600000000, 0.0003305600000000, 0.0009081500000000 ] - [ -0.0052244600000000, -0.0003305600000000, 0.0009081500000000 ] - [ -0.0053158300000000, -0.0001081600000000, 0.0010211400000000 ] - [ -0.0005601000000000, 0.0000000000000000, -0.0032218700000000 ] - [ -0.0005662300000000, -0.0001230800000000, -0.0029839900000000 ] - [ -0.0004396500000000, 0.0000000000000000, -0.0027780300000000 ] - [ -0.0005662300000000, 0.0001230800000000, -0.0029839900000000 ] - [ -0.0002892200000000, 0.0000000000000000, -0.0033985700000000 ] - [ -0.0000110600000000, 0.0012905100000000, -0.0039147500000000 ] - [ -0.0004427800000000, 0.0000000000000000, -0.0031033500000000 ] - [ -0.0000110600000000, -0.0012905100000000, -0.0039147500000000 ] - [ 0.0003215000000000, -0.0000348900000000, 0.0028051600000000 ] - [ 0.0004870000000000, -0.0000972600000000, 0.0027776200000000 ] - [ 0.0004870000000000, 0.0000972600000000, 0.0027776200000000 ] - [ 0.0003215000000000, 0.0000348900000000, 0.0028051600000000 ] - [ 0.0011470600000000, 0.0005727600000000, 0.0023580800000000 ] - [ 0.0004751600000000, 0.0000795200000000, 0.0029349300000000 ] - [ 0.0004751600000000, -0.0000795200000000, 0.0029349300000000 ] - [ 0.0011470600000000, -0.0005727600000000, 0.0023580800000000 ] - [ 0.0032907000000000, 0.0000000000000000, -0.0030541000000000 ] - [ 0.0033429000000000, -0.0000458400000000, -0.0029752100000000 ] - [ 0.0033830200000000, 0.0000000000000000, -0.0029300100000000 ] - [ 0.0033429000000000, 0.0000458400000000, -0.0029752100000000 ] - [ 0.0039745300000000, 0.0000000000000000, -0.0022510100000000 ] - [ 0.0036455500000000, -0.0000261500000000, -0.0022318100000000 ] - [ 0.0036837800000000, 0.0000000000000000, -0.0025420400000000 ] - [ 0.0036455500000000, 0.0000261500000000, -0.0022318100000000 ] - [ -0.0008755000000000, 0.0010770400000000, 0.0050659900000000 ] - [ -0.0030497200000000, 0.0002419100000000, 0.0031087100000000 ] - [ -0.0030497200000000, -0.0002419100000000, 0.0031087100000000 ] - [ -0.0008755000000000, -0.0010770400000000, 0.0050659900000000 ] - [ -0.0037503900000000, 0.0000140000000000, 0.0023848100000000 ] - [ -0.0037030200000000, 0.0000388400000000, 0.0025542200000000 ] - [ -0.0037030200000000, -0.0000388400000000, 0.0025542200000000 ] - [ -0.0037503900000000, -0.0000140000000000, 0.0023848100000000 ] - [ 0.0060144900000000, -0.0001087700000000, -0.0017860900000000 ] - [ 0.0061057800000000, -0.0003308400000000, -0.0018998300000000 ] - [ 0.0061057800000000, 0.0003308400000000, -0.0018998300000000 ] - [ 0.0060144900000000, 0.0001087700000000, -0.0017860900000000 ] - [ 0.0053443300000000, 0.0002061000000000, -0.0011619500000000 ] - [ 0.0055185200000000, 0.0001467900000000, -0.0012592700000000 ] - [ 0.0055185200000000, -0.0001467900000000, -0.0012592700000000 ] - [ 0.0053443300000000, -0.0002061000000000, -0.0011619500000000 ] - [ -0.0043124800000000, 0.0000000000000000, 0.0128534800000000 ] - [ -0.0058577100000000, -0.0004383600000000, 0.0018928200000000 ] - [ -0.0059176700000000, 0.0000000000000000, 0.0016292800000000 ] - [ -0.0058577100000000, 0.0004383600000000, 0.0018928200000000 ] - [ -0.0055444300000000, 0.0000000000000000, 0.0011709400000000 ] - [ -0.0055547200000000, 0.0000749000000000, 0.0012196800000000 ] - [ -0.0055618900000000, 0.0000000000000000, 0.0012700300000000 ] - [ -0.0055547200000000, -0.0000749000000000, 0.0012196800000000 ] - [ 0.0001990700000000, -0.0005708100000000, -0.0033921700000000 ] - [ -0.0004720900000000, -0.0000798200000000, -0.0028172000000000 ] - [ -0.0004720900000000, 0.0000798200000000, -0.0028172000000000 ] - [ 0.0001990700000000, 0.0005708100000000, -0.0033921700000000 ] - [ -0.0006240500000000, 0.0000352700000000, -0.0029465900000000 ] - [ -0.0004587200000000, 0.0000989800000000, -0.0029766000000000 ] - [ -0.0004587200000000, -0.0000989800000000, -0.0029766000000000 ] - [ -0.0006240500000000, -0.0000352700000000, -0.0029465900000000 ] - [ 0.0006565400000000, 0.0000000000000000, 0.0023522400000000 ] - [ 0.0009395300000000, -0.0013004100000000, 0.0018299800000000 ] - [ 0.0005043500000000, 0.0000000000000000, 0.0026482300000000 ] - [ 0.0009395300000000, 0.0013004100000000, 0.0018299800000000 ] - [ 0.0003864500000000, 0.0000000000000000, 0.0025282800000000 ] - [ 0.0003793300000000, 0.0001224500000000, 0.0027620700000000 ] - [ 0.0005071000000000, 0.0000000000000000, 0.0029725600000000 ] - [ 0.0003793300000000, -0.0001224500000000, 0.0027620700000000 ] - [ 0.0032006200000000, -0.0000141300000000, -0.0031776300000000 ] - [ 0.0032481400000000, -0.0000392400000000, -0.0030081700000000 ] - [ 0.0032481400000000, 0.0000392400000000, -0.0030081700000000 ] - [ 0.0032006200000000, 0.0000141300000000, -0.0031776300000000 ] - [ 0.0060696000000000, -0.0010603800000000, -0.0004993200000000 ] - [ 0.0038993400000000, -0.0002373300000000, -0.0024550600000000 ] - [ 0.0038993400000000, 0.0002373300000000, -0.0024550600000000 ] - [ 0.0060696000000000, 0.0010603800000000, -0.0004993200000000 ] - [ -0.0029734700000000, 0.0000000000000000, 0.0033133300000000 ] - [ -0.0033039300000000, 0.0000234800000000, 0.0033319300000000 ] - [ -0.0032681800000000, 0.0000000000000000, 0.0030199800000000 ] - [ -0.0033039300000000, -0.0000234800000000, 0.0033319300000000 ] - [ -0.0036606300000000, 0.0000000000000000, 0.0025076800000000 ] - [ -0.0036088700000000, 0.0000456900000000, 0.0025856300000000 ] - [ -0.0035686100000000, 0.0000000000000000, 0.0026311800000000 ] - [ -0.0036088700000000, -0.0000456900000000, 0.0025856300000000 ]- atom: 9 displacement: [ 0.0099998460137362, 0.0000000000000000, -0.0000554950589234 ] forces: - [ 0.0019964300000000, 0.0000000000000000, 0.0016324900000000 ] - [ 0.0012598900000000, -0.0013214400000000, 0.0004079000000000 ] - [ -0.0000974900000000, 0.0000000000000000, -0.0000570700000000 ] - [ 0.0012598900000000, 0.0013214400000000, 0.0004079000000000 ] - [ 0.0002597200000000, 0.0000000000000000, -0.0004110200000000 ] - [ 0.0002227600000000, 0.0000506900000000, -0.0003049200000000 ] - [ -0.0000122500000000, 0.0000000000000000, 0.0001138600000000 ] - [ 0.0002227600000000, -0.0000506900000000, -0.0003049200000000 ] - [ -0.0266195500000000, 0.0000000000000000, 0.0036825700000000 ] - [ -0.0063870600000000, 0.0002534100000000, 0.0079172000000000 ] - [ -0.0004173300000000, 0.0000000000000000, 0.0057207700000000 ] - [ -0.0063870600000000, -0.0002534100000000, 0.0079172000000000 ] - [ -0.0003449500000000, 0.0000000000000000, 0.0056446400000000 ] - [ -0.0002428700000000, 0.0000289000000000, 0.0056490700000000 ] - [ -0.0001958300000000, 0.0000000000000000, 0.0056989300000000 ] - [ -0.0002428700000000, -0.0000289000000000, 0.0056490700000000 ] - [ -0.0037335700000000, 0.0022235400000000, -0.0085079900000000 ] - [ 0.0000594400000000, -0.0001083000000000, -0.0055441300000000 ] - [ 0.0000594400000000, 0.0001083000000000, -0.0055441300000000 ] - [ -0.0037335700000000, -0.0022235400000000, -0.0085079900000000 ] - [ -0.0005517600000000, 0.0002423500000000, -0.0057509500000000 ] - [ -0.0000435100000000, 0.0000335100000000, -0.0058577300000000 ] - [ -0.0000435100000000, -0.0000335100000000, -0.0058577300000000 ] - [ -0.0005517600000000, -0.0002423500000000, -0.0057509500000000 ] - [ 0.0019552600000000, 0.0002833800000000, -0.0041431500000000 ] - [ -0.0000110200000000, 0.0004360500000000, -0.0000445300000000 ] - [ -0.0000110200000000, -0.0004360500000000, -0.0000445300000000 ] - [ 0.0019552600000000, -0.0002833800000000, -0.0041431500000000 ] - [ -0.0000668400000000, 0.0000959700000000, 0.0000684600000000 ] - [ -0.0000460500000000, -0.0000636700000000, -0.0000209200000000 ] - [ -0.0000460500000000, 0.0000636700000000, -0.0000209200000000 ] - [ -0.0000668400000000, -0.0000959700000000, 0.0000684600000000 ] - [ 0.0012089600000000, -0.0002424800000000, 0.0056381000000000 ] - [ 0.0001839900000000, 0.0000272600000000, 0.0056866700000000 ] - [ 0.0001839900000000, -0.0000272600000000, 0.0056866700000000 ] - [ 0.0012089600000000, 0.0002424800000000, 0.0056381000000000 ] - [ -0.0000407800000000, 0.0000715500000000, 0.0056331500000000 ] - [ -0.0001567600000000, 0.0000308800000000, 0.0057019600000000 ] - [ -0.0001567600000000, -0.0000308800000000, 0.0057019600000000 ] - [ -0.0000407800000000, -0.0000715500000000, 0.0056331500000000 ] - [ 0.0006194600000000, 0.0000000000000000, -0.0054334100000000 ] - [ 0.0004162400000000, -0.0000534800000000, -0.0055328700000000 ] - [ 0.0000996900000000, 0.0000000000000000, -0.0057202500000000 ] - [ 0.0004162400000000, 0.0000534800000000, -0.0055328700000000 ] - [ 0.0009957100000000, 0.0000000000000000, -0.0056933800000000 ] - [ 0.0006948800000000, 0.0003557600000000, -0.0056305800000000 ] - [ 0.0004001800000000, 0.0000000000000000, -0.0054770800000000 ] - [ 0.0006948800000000, -0.0003557600000000, -0.0056305800000000 ] - [ 0.0057563600000000, 0.0000000000000000, -0.0011622000000000 ] - [ 0.0060781900000000, -0.0001855300000000, -0.0008051000000000 ] - [ 0.0058170600000000, 0.0000000000000000, -0.0015872000000000 ] - [ 0.0060781900000000, 0.0001855300000000, -0.0008051000000000 ] - [ 0.0060375100000000, 0.0000000000000000, -0.0017448300000000 ] - [ 0.0058899300000000, 0.0000103100000000, -0.0015844500000000 ] - [ 0.0057553200000000, 0.0000000000000000, -0.0014357600000000 ] - [ 0.0058899300000000, -0.0000103100000000, -0.0015844500000000 ] - [ 0.0029988700000000, 0.0037583800000000, 0.0026361200000000 ] - [ -0.0047691200000000, 0.0003753400000000, 0.0012219300000000 ] - [ -0.0047691200000000, -0.0003753400000000, 0.0012219300000000 ] - [ 0.0029988700000000, -0.0037583800000000, 0.0026361200000000 ] - [ -0.0056398600000000, -0.0000393200000000, 0.0013730200000000 ] - [ -0.0056746600000000, -0.0000071000000000, 0.0014158100000000 ] - [ -0.0056746600000000, 0.0000071000000000, 0.0014158100000000 ] - [ -0.0056398600000000, 0.0000393200000000, 0.0013730200000000 ] - [ 0.0068994000000000, 0.0000000000000000, 0.0039982200000000 ] - [ 0.0002159500000000, 0.0001904200000000, -0.0027095500000000 ] - [ -0.0003991900000000, 0.0000000000000000, -0.0028992600000000 ] - [ 0.0002159500000000, -0.0001904200000000, -0.0027095500000000 ] - [ -0.0002993100000000, 0.0000000000000000, -0.0028355000000000 ] - [ -0.0004216100000000, 0.0000135700000000, -0.0028668000000000 ] - [ -0.0004750100000000, 0.0000000000000000, -0.0028739000000000 ] - [ -0.0004216100000000, -0.0000135700000000, -0.0028668000000000 ] - [ 0.0066305600000000, -0.0014052900000000, 0.0017742200000000 ] - [ 0.0009370600000000, -0.0004767300000000, 0.0022235000000000 ] - [ 0.0009370600000000, 0.0004767300000000, 0.0022235000000000 ] - [ 0.0066305600000000, 0.0014052900000000, 0.0017742200000000 ] - [ 0.0005615400000000, -0.0000036500000000, 0.0029794000000000 ] - [ 0.0005220900000000, 0.0000094000000000, 0.0029377700000000 ] - [ 0.0005220900000000, -0.0000094000000000, 0.0029377700000000 ] - [ 0.0005615400000000, 0.0000036500000000, 0.0029794000000000 ] - [ 0.0038331900000000, 0.0000000000000000, -0.0031532800000000 ] - [ 0.0036236800000000, 0.0001949800000000, -0.0026368600000000 ] - [ 0.0034283700000000, 0.0000000000000000, -0.0028122000000000 ] - [ 0.0036236800000000, -0.0001949800000000, -0.0026368600000000 ] - [ 0.0037974700000000, 0.0000000000000000, -0.0017687600000000 ] - [ 0.0037881800000000, -0.0003411700000000, -0.0024532100000000 ] - [ 0.0035876800000000, 0.0000000000000000, -0.0027028900000000 ] - [ 0.0037881800000000, 0.0003411700000000, -0.0024532100000000 ] - [ -0.0043277100000000, 0.0008411600000000, 0.0020994600000000 ] - [ -0.0033514200000000, 0.0000359100000000, 0.0028908100000000 ] - [ -0.0033514200000000, -0.0000359100000000, 0.0028908100000000 ] - [ -0.0043277100000000, -0.0008411600000000, 0.0020994600000000 ] - [ -0.0034195500000000, -0.0000146500000000, 0.0028534600000000 ] - [ -0.0034718900000000, 0.0000401600000000, 0.0028118500000000 ] - [ -0.0034718900000000, -0.0000401600000000, 0.0028118500000000 ] - [ -0.0034195500000000, 0.0000146500000000, 0.0028534600000000 ] - [ 0.0056090000000000, 0.0000425400000000, -0.0013759600000000 ] - [ 0.0056553300000000, 0.0000330000000000, -0.0013929300000000 ] - [ 0.0056553300000000, -0.0000330000000000, -0.0013929300000000 ] - [ 0.0056090000000000, -0.0000425400000000, -0.0013759600000000 ] - [ 0.0046040700000000, -0.0000588800000000, -0.0002572100000000 ] - [ 0.0055671600000000, -0.0000362700000000, -0.0013614600000000 ] - [ 0.0055671600000000, 0.0000362700000000, -0.0013614600000000 ] - [ 0.0046040700000000, 0.0000588800000000, -0.0002572100000000 ] - [ -0.0066814000000000, 0.0000000000000000, 0.0016104900000000 ] - [ -0.0060563900000000, -0.0000655900000000, 0.0015728400000000 ] - [ -0.0057753100000000, 0.0000000000000000, 0.0014633900000000 ] - [ -0.0060563900000000, 0.0000655900000000, 0.0015728400000000 ] - [ -0.0058198400000000, 0.0000000000000000, 0.0015754900000000 ] - [ -0.0058308200000000, -0.0000393800000000, 0.0015851500000000 ] - [ -0.0056694900000000, 0.0000000000000000, 0.0013992600000000 ] - [ -0.0058308200000000, 0.0000393800000000, 0.0015851500000000 ] - [ -0.0006757200000000, -0.0000349000000000, -0.0029531000000000 ] - [ -0.0005546700000000, -0.0000984300000000, -0.0029282300000000 ] - [ -0.0005546700000000, 0.0000984300000000, -0.0029282300000000 ] - [ -0.0006757200000000, 0.0000349000000000, -0.0029531000000000 ] - [ -0.0005709600000000, -0.0000739100000000, -0.0027660700000000 ] - [ -0.0005087600000000, -0.0000698500000000, -0.0028199100000000 ] - [ -0.0005087600000000, 0.0000698500000000, -0.0028199100000000 ] - [ -0.0005709600000000, 0.0000739100000000, -0.0027660700000000 ] - [ 0.0002370700000000, 0.0000000000000000, 0.0028954000000000 ] - [ 0.0002198600000000, 0.0001819700000000, 0.0029291500000000 ] - [ 0.0004561800000000, 0.0000000000000000, 0.0029863500000000 ] - [ 0.0002198600000000, -0.0001819700000000, 0.0029291500000000 ] - [ 0.0002965700000000, 0.0000000000000000, 0.0029656800000000 ] - [ 0.0003661600000000, -0.0000677300000000, 0.0028893200000000 ] - [ 0.0004281600000000, 0.0000000000000000, 0.0027874700000000 ] - [ 0.0003661600000000, 0.0000677300000000, 0.0028893200000000 ] - [ 0.0033701500000000, -0.0000161400000000, -0.0028709800000000 ] - [ 0.0034858200000000, -0.0000118900000000, -0.0028112200000000 ] - [ 0.0034858200000000, 0.0000118900000000, -0.0028112200000000 ] - [ 0.0033701500000000, 0.0000161400000000, -0.0028709800000000 ] - [ 0.0029469600000000, 0.0002448600000000, -0.0031223500000000 ] - [ 0.0029896500000000, 0.0004803100000000, -0.0030888700000000 ] - [ 0.0029896500000000, -0.0004803100000000, -0.0030888700000000 ] - [ 0.0029469600000000, -0.0002448600000000, -0.0031223500000000 ] - [ -0.0038965900000000, 0.0000000000000000, 0.0025962100000000 ] - [ -0.0038431500000000, -0.0004040100000000, 0.0027735000000000 ] - [ -0.0035792500000000, 0.0000000000000000, 0.0027020400000000 ] - [ -0.0038431500000000, 0.0004040100000000, 0.0027735000000000 ] - [ -0.0034351400000000, 0.0000000000000000, 0.0028203100000000 ] - [ -0.0034521800000000, -0.0000031000000000, 0.0028051600000000 ] - [ -0.0034094900000000, 0.0000000000000000, 0.0028085800000000 ] - [ -0.0034521800000000, 0.0000031000000000, 0.0028051600000000 ]- atom: 9 displacement: [ -0.0099998460137362, 0.0000000000000000, 0.0000554950589234 ] forces: - [ -0.0019962200000000, 0.0000000000000000, -0.0016437500000000 ] - [ -0.0012549600000000, 0.0013160600000000, -0.0004077700000000 ] - [ 0.0000951200000000, 0.0000000000000000, 0.0000558700000000 ] - [ -0.0012549600000000, -0.0013160600000000, -0.0004077700000000 ] - [ -0.0002594900000000, 0.0000000000000000, 0.0004104400000000 ] - [ -0.0002219400000000, -0.0000501000000000, 0.0003033300000000 ] - [ 0.0000111300000000, 0.0000000000000000, -0.0001128200000000 ] - [ -0.0002219400000000, 0.0000501000000000, 0.0003033300000000 ] - [ 0.0259392400000000, 0.0000000000000000, 0.0075533100000000 ] - [ 0.0059862800000000, -0.0002561000000000, 0.0035483600000000 ] - [ 0.0000315500000000, 0.0000000000000000, 0.0057402600000000 ] - [ 0.0059862800000000, 0.0002561000000000, 0.0035483600000000 ] - [ -0.0000403600000000, 0.0000000000000000, 0.0058159000000000 ] - [ -0.0001433700000000, -0.0000289900000000, 0.0058111600000000 ] - [ -0.0001908600000000, 0.0000000000000000, 0.0057613300000000 ] - [ -0.0001433700000000, 0.0000289900000000, 0.0058111600000000 ] - [ 0.0041249700000000, -0.0022333100000000, -0.0029576800000000 ] - [ 0.0003249100000000, 0.0001078900000000, -0.0059140700000000 ] - [ 0.0003249100000000, -0.0001078900000000, -0.0059140700000000 ] - [ 0.0041249700000000, 0.0022333100000000, -0.0029576800000000 ] - [ 0.0009380000000000, -0.0002423700000000, -0.0057106700000000 ] - [ 0.0004291300000000, -0.0000329600000000, -0.0056050000000000 ] - [ 0.0004291300000000, 0.0000329600000000, -0.0056050000000000 ] - [ 0.0009380000000000, 0.0002423700000000, -0.0057106700000000 ] - [ -0.0019484800000000, -0.0002801500000000, 0.0041349800000000 ] - [ 0.0000128800000000, -0.0004344300000000, 0.0000437300000000 ] - [ 0.0000128800000000, 0.0004344300000000, 0.0000437300000000 ] - [ -0.0019484800000000, 0.0002801500000000, 0.0041349800000000 ] - [ 0.0000667000000000, -0.0000970700000000, -0.0000703700000000 ] - [ 0.0000469300000000, 0.0000628500000000, 0.0000208700000000 ] - [ 0.0000469300000000, -0.0000628500000000, 0.0000208700000000 ] - [ 0.0000667000000000, 0.0000970700000000, -0.0000703700000000 ] - [ -0.0015983500000000, 0.0002514100000000, 0.0058250800000000 ] - [ -0.0005693200000000, -0.0000275700000000, 0.0057743000000000 ] - [ -0.0005693200000000, 0.0000275700000000, 0.0057743000000000 ] - [ -0.0015983500000000, -0.0002514100000000, 0.0058250800000000 ] - [ -0.0003452600000000, -0.0000714700000000, 0.0058261900000000 ] - [ -0.0002291900000000, -0.0000308600000000, 0.0057589400000000 ] - [ -0.0002291900000000, 0.0000308600000000, 0.0057589400000000 ] - [ -0.0003452600000000, 0.0000714700000000, 0.0058261900000000 ] - [ -0.0002333500000000, 0.0000000000000000, -0.0060239000000000 ] - [ -0.0000304700000000, 0.0000516200000000, -0.0059265900000000 ] - [ 0.0002872200000000, 0.0000000000000000, -0.0057402000000000 ] - [ -0.0000304700000000, -0.0000516200000000, -0.0059265900000000 ] - [ -0.0006073700000000, 0.0000000000000000, -0.0057683600000000 ] - [ -0.0003075600000000, -0.0003541400000000, -0.0058300400000000 ] - [ -0.0000114600000000, 0.0000000000000000, -0.0059815000000000 ] - [ -0.0003075600000000, 0.0003541400000000, -0.0058300400000000 ] - [ 0.0055735400000000, 0.0000000000000000, -0.0016455600000000 ] - [ 0.0052513600000000, 0.0001884400000000, -0.0019992200000000 ] - [ 0.0055149400000000, 0.0000000000000000, -0.0012208700000000 ] - [ 0.0052513600000000, -0.0001884400000000, -0.0019992200000000 ] - [ 0.0052919900000000, 0.0000000000000000, -0.0010604100000000 ] - [ 0.0054415800000000, -0.0000106600000000, -0.0012226800000000 ] - [ 0.0055758600000000, 0.0000000000000000, -0.0013717500000000 ] - [ 0.0054415800000000, 0.0000106600000000, -0.0012226800000000 ] - [ -0.0140915400000000, -0.0035296900000000, 0.0001363500000000 ] - [ -0.0065605400000000, -0.0003749000000000, 0.0015852400000000 ] - [ -0.0065605400000000, 0.0003749000000000, 0.0015852400000000 ] - [ -0.0140915400000000, 0.0035296900000000, 0.0001363500000000 ] - [ -0.0056908300000000, 0.0000396400000000, 0.0014345100000000 ] - [ -0.0056559300000000, 0.0000070700000000, 0.0013912600000000 ] - [ -0.0056559300000000, -0.0000070700000000, 0.0013912600000000 ] - [ -0.0056908300000000, -0.0000396400000000, 0.0014345100000000 ] - [ -0.0078193600000000, 0.0000000000000000, -0.0096057800000000 ] - [ -0.0011644700000000, -0.0001923300000000, -0.0030462300000000 ] - [ -0.0005487600000000, 0.0000000000000000, -0.0028547200000000 ] - [ -0.0011644700000000, 0.0001923300000000, -0.0030462300000000 ] - [ -0.0006491600000000, 0.0000000000000000, -0.0029178200000000 ] - [ -0.0005266500000000, -0.0000135400000000, -0.0028862300000000 ] - [ -0.0004735600000000, 0.0000000000000000, -0.0028792100000000 ] - [ -0.0005266500000000, 0.0000135400000000, -0.0028862300000000 ] - [ -0.0057798200000000, 0.0015402200000000, 0.0040732600000000 ] - [ 0.0000130800000000, 0.0004743300000000, 0.0035266200000000 ] - [ 0.0000130800000000, -0.0004743300000000, 0.0035266200000000 ] - [ -0.0057798200000000, -0.0015402200000000, 0.0040732600000000 ] - [ 0.0003868000000000, 0.0000035300000000, 0.0027741200000000 ] - [ 0.0004267200000000, -0.0000092100000000, 0.0028159600000000 ] - [ 0.0004267200000000, 0.0000092100000000, 0.0028159600000000 ] - [ 0.0003868000000000, -0.0000035300000000, 0.0027741200000000 ] - [ 0.0031183300000000, 0.0000000000000000, -0.0024042800000000 ] - [ 0.0033279500000000, -0.0001952600000000, -0.0029260100000000 ] - [ 0.0035237200000000, 0.0000000000000000, -0.0027497300000000 ] - [ 0.0033279500000000, 0.0001952600000000, -0.0029260100000000 ] - [ 0.0031574400000000, 0.0000000000000000, -0.0037930000000000 ] - [ 0.0031629400000000, 0.0003383800000000, -0.0031058700000000 ] - [ 0.0033645300000000, 0.0000000000000000, -0.0028586100000000 ] - [ 0.0031629400000000, -0.0003383800000000, -0.0031058700000000 ] - [ -0.0026422200000000, -0.0008284600000000, 0.0034534900000000 ] - [ -0.0035986600000000, -0.0000371300000000, 0.0026724600000000 ] - [ -0.0035986600000000, 0.0000371300000000, 0.0026724600000000 ] - [ -0.0026422200000000, 0.0008284600000000, 0.0034534900000000 ] - [ -0.0035322600000000, 0.0000145700000000, 0.0027083000000000 ] - [ -0.0034797400000000, -0.0000400300000000, 0.0027501400000000 ] - [ -0.0034797400000000, 0.0000400300000000, 0.0027501400000000 ] - [ -0.0035322600000000, -0.0000145700000000, 0.0027083000000000 ] - [ 0.0057235200000000, -0.0000412800000000, -0.0014313500000000 ] - [ 0.0056751600000000, -0.0000330900000000, -0.0014144000000000 ] - [ 0.0056751600000000, 0.0000330900000000, -0.0014144000000000 ] - [ 0.0057235200000000, 0.0000412800000000, -0.0014313500000000 ] - [ 0.0067241800000000, 0.0000587500000000, -0.0025460700000000 ] - [ 0.0057628300000000, 0.0000358300000000, -0.0014451700000000 ] - [ 0.0057628300000000, -0.0000358300000000, -0.0014451700000000 ] - [ 0.0067241800000000, -0.0000587500000000, -0.0025460700000000 ] - [ -0.0046353200000000, 0.0000000000000000, 0.0011964600000000 ] - [ -0.0052758100000000, 0.0000648600000000, 0.0012350900000000 ] - [ -0.0055549400000000, 0.0000000000000000, 0.0013435000000000 ] - [ -0.0052758100000000, -0.0000648600000000, 0.0012350900000000 ] - [ -0.0055113000000000, 0.0000000000000000, 0.0012317900000000 ] - [ -0.0055002300000000, 0.0000391700000000, 0.0012227100000000 ] - [ -0.0056610800000000, 0.0000000000000000, 0.0014076500000000 ] - [ -0.0055002300000000, -0.0000391700000000, 0.0012227100000000 ] - [ -0.0002731500000000, 0.0000348500000000, -0.0028006900000000 ] - [ -0.0003930400000000, 0.0000990800000000, -0.0028260000000000 ] - [ -0.0003930400000000, -0.0000990800000000, -0.0028260000000000 ] - [ -0.0002731500000000, -0.0000348500000000, -0.0028006900000000 ] - [ -0.0003773800000000, 0.0000736700000000, -0.0029869800000000 ] - [ -0.0004395300000000, 0.0000697100000000, -0.0029331800000000 ] - [ -0.0004395300000000, -0.0000697100000000, -0.0029331800000000 ] - [ -0.0003773800000000, -0.0000736700000000, -0.0029869800000000 ] - [ 0.0007087700000000, 0.0000000000000000, 0.0028562600000000 ] - [ 0.0007296400000000, -0.0001841000000000, 0.0028229500000000 ] - [ 0.0004920900000000, 0.0000000000000000, 0.0027667700000000 ] - [ 0.0007296400000000, 0.0001841000000000, 0.0028229500000000 ] - [ 0.0006517700000000, 0.0000000000000000, 0.0027880000000000 ] - [ 0.0005822200000000, 0.0000675100000000, 0.0028643100000000 ] - [ 0.0005198400000000, 0.0000000000000000, 0.0029649000000000 ] - [ 0.0005822200000000, -0.0000675100000000, 0.0028643100000000 ] - [ 0.0035818700000000, 0.0000157900000000, -0.0026908200000000 ] - [ 0.0034665000000000, 0.0000121700000000, -0.0027503800000000 ] - [ 0.0034665000000000, -0.0000121700000000, -0.0027503800000000 ] - [ 0.0035818700000000, -0.0000157900000000, -0.0026908200000000 ] - [ 0.0040051600000000, -0.0002462200000000, -0.0024387100000000 ] - [ 0.0039597600000000, -0.0004756100000000, -0.0024744000000000 ] - [ 0.0039597600000000, 0.0004756100000000, -0.0024744000000000 ] - [ 0.0040051600000000, 0.0002462200000000, -0.0024387100000000 ] - [ -0.0030571100000000, 0.0000000000000000, 0.0029658700000000 ] - [ -0.0031081500000000, 0.0004033800000000, 0.0027866800000000 ] - [ -0.0033737000000000, 0.0000000000000000, 0.0028591300000000 ] - [ -0.0031081500000000, -0.0004033800000000, 0.0027866800000000 ] - [ -0.0035168300000000, 0.0000000000000000, 0.0027415000000000 ] - [ -0.0034993400000000, 0.0000037300000000, 0.0027565700000000 ] - [ -0.0035426500000000, 0.0000000000000000, 0.0027526100000000 ] - [ -0.0034993400000000, -0.0000037300000000, 0.0027565700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000037500000000, -0.0041534500000000, 0.0000005100000000 ] - [ -0.0018455100000000, 0.0018316100000000, -0.0007835800000000 ] - [ -0.0000003000000000, 0.0014153500000000, -0.0000000800000000 ] - [ 0.0018450700000000, 0.0018267800000000, 0.0007816100000000 ] - [ -0.0000001300000000, -0.0002169200000000, -0.0000000600000000 ] - [ -0.0003654100000000, -0.0000846000000000, 0.0006609900000000 ] - [ -0.0000004600000000, 0.0002931400000000, -0.0000003100000000 ] - [ 0.0003672500000000, -0.0000848900000000, -0.0006657400000000 ] - [ -0.0002559000000000, -0.0262017100000000, 0.0056626300000000 ] - [ -0.0004459300000000, 0.0079694100000000, 0.0056723700000000 ] - [ -0.0001917300000000, 0.0024672100000000, 0.0057316200000000 ] - [ 0.0000642000000000, 0.0079159500000000, 0.0057925700000000 ] - [ -0.0001905300000000, -0.0002315700000000, 0.0057317500000000 ] - [ -0.0002208900000000, -0.0000251800000000, 0.0056934000000000 ] - [ -0.0001921400000000, 0.0002938200000000, 0.0057312300000000 ] - [ -0.0001625100000000, -0.0000246100000000, 0.0057699500000000 ] - [ 0.0024580800000000, -0.0016417500000000, -0.0010181900000000 ] - [ 0.0000863800000000, 0.0014124300000000, -0.0050684100000000 ] - [ 0.0002953600000000, 0.0014138700000000, -0.0063936100000000 ] - [ -0.0020515800000000, -0.0016190900000000, -0.0104446400000000 ] - [ 0.0004330700000000, -0.0005985600000000, -0.0062207500000000 ] - [ 0.0002236700000000, 0.0005400000000000, -0.0059589600000000 ] - [ 0.0001598100000000, 0.0005393300000000, -0.0055074700000000 ] - [ -0.0000473400000000, -0.0005983200000000, -0.0052472600000000 ] - [ 0.0019716400000000, -0.0011971800000000, -0.0051050900000000 ] - [ 0.0002967500000000, 0.0009170500000000, -0.0005674400000000 ] - [ -0.0002956900000000, 0.0009168400000000, 0.0005668900000000 ] - [ -0.0019713600000000, -0.0011986800000000, 0.0051009500000000 ] - [ 0.0000765700000000, -0.0003738500000000, 0.0001311000000000 ] - [ 0.0002088900000000, 0.0003684200000000, 0.0001496500000000 ] - [ -0.0002084400000000, 0.0003699200000000, -0.0001501300000000 ] - [ -0.0000791200000000, -0.0003704300000000, -0.0001341900000000 ] - [ 0.0000543100000000, -0.0010527900000000, 0.0056256400000000 ] - [ -0.0002189800000000, 0.0010738100000000, 0.0058173800000000 ] - [ -0.0001646200000000, 0.0010735100000000, 0.0056495700000000 ] - [ -0.0004385900000000, -0.0010539200000000, 0.0058413500000000 ] - [ -0.0002634600000000, -0.0002358100000000, 0.0056841400000000 ] - [ -0.0002231900000000, 0.0002329600000000, 0.0056502400000000 ] - [ -0.0001600100000000, 0.0002331000000000, 0.0058133100000000 ] - [ -0.0001200400000000, -0.0002362000000000, 0.0057780300000000 ] - [ 0.0001903300000000, -0.0008047500000000, -0.0057314900000000 ] - [ 0.0001417400000000, 0.0000521000000000, -0.0051398800000000 ] - [ 0.0001923500000000, 0.0005957400000000, -0.0057321700000000 ] - [ 0.0002398900000000, 0.0000535000000000, -0.0063242700000000 ] - [ 0.0001931300000000, -0.0011175000000000, -0.0057325200000000 ] - [ 0.0005458700000000, 0.0002141300000000, -0.0058795800000000 ] - [ 0.0001921600000000, 0.0007373400000000, -0.0057325400000000 ] - [ -0.0001615200000000, 0.0002122900000000, -0.0055852600000000 ] - [ 0.0056645400000000, 0.0008109100000000, -0.0014050900000000 ] - [ 0.0056148200000000, -0.0003356100000000, -0.0021941300000000 ] - [ 0.0056651000000000, -0.0008442800000000, -0.0014032600000000 ] - [ 0.0057085600000000, -0.0003427700000000, -0.0006069000000000 ] - [ 0.0056642200000000, 0.0003190700000000, -0.0014021100000000 ] - [ 0.0053909700000000, -0.0000538500000000, -0.0010961600000000 ] - [ 0.0056648300000000, -0.0001931700000000, -0.0014028300000000 ] - [ 0.0059382600000000, -0.0000534800000000, -0.0017084700000000 ] - [ -0.0009505900000000, 0.0044142400000000, 0.0038602800000000 ] - [ -0.0062788000000000, -0.0015980500000000, 0.0016965700000000 ] - [ -0.0050552900000000, -0.0015968700000000, 0.0011090200000000 ] - [ -0.0101578300000000, 0.0042062500000000, -0.0010820000000000 ] - [ -0.0056280900000000, 0.0000762900000000, 0.0013552400000000 ] - [ -0.0056105300000000, -0.0000768100000000, 0.0013539000000000 ] - [ -0.0057191400000000, -0.0000766900000000, 0.0014516700000000 ] - [ -0.0057019800000000, 0.0000756700000000, 0.0014512400000000 ] - [ -0.0004873600000000, 0.0026990400000000, -0.0028760000000000 ] - [ -0.0003813900000000, -0.0005479500000000, -0.0036496600000000 ] - [ -0.0004727900000000, -0.0005279200000000, -0.0028759200000000 ] - [ -0.0005646900000000, -0.0005460900000000, -0.0021052700000000 ] - [ -0.0004735100000000, 0.0002323000000000, -0.0028754100000000 ] - [ -0.0004129300000000, -0.0000135700000000, -0.0028265600000000 ] - [ -0.0004728600000000, -0.0001967000000000, -0.0028749300000000 ] - [ -0.0005329400000000, -0.0000133800000000, -0.0029231300000000 ] - [ -0.0046144700000000, 0.0037176300000000, 0.0037786900000000 ] - [ 0.0006596100000000, -0.0015120700000000, 0.0022713600000000 ] - [ 0.0002889500000000, -0.0015101700000000, 0.0034751100000000 ] - [ 0.0054130900000000, 0.0035335600000000, 0.0020995200000000 ] - [ 0.0004575400000000, 0.0000791800000000, 0.0029385300000000 ] - [ 0.0004463700000000, -0.0000855100000000, 0.0029712500000000 ] - [ 0.0004993200000000, -0.0000854200000000, 0.0027797700000000 ] - [ 0.0004881400000000, 0.0000790900000000, 0.0028124300000000 ] - [ 0.0034753100000000, 0.0008670400000000, -0.0027752900000000 ] - [ 0.0030413000000000, -0.0002687800000000, -0.0033078100000000 ] - [ 0.0034753000000000, -0.0002877700000000, -0.0027809000000000 ] - [ 0.0039099300000000, -0.0002687700000000, -0.0022546900000000 ] - [ 0.0034772300000000, 0.0013544600000000, -0.0027830000000000 ] - [ 0.0034465000000000, -0.0003049300000000, -0.0025509400000000 ] - [ 0.0034755100000000, -0.0004885300000000, -0.0027806500000000 ] - [ 0.0035055700000000, -0.0003032100000000, -0.0030095800000000 ] - [ -0.0013126000000000, 0.0002985100000000, 0.0038855600000000 ] - [ -0.0030991100000000, -0.0007882200000000, 0.0030513700000000 ] - [ -0.0038512800000000, -0.0007860600000000, 0.0025105700000000 ] - [ -0.0056460100000000, 0.0002678600000000, 0.0016615000000000 ] - [ -0.0034399500000000, 0.0001289300000000, 0.0027835400000000 ] - [ -0.0034492400000000, -0.0001436000000000, 0.0027625200000000 ] - [ -0.0035014700000000, -0.0001438900000000, 0.0027995000000000 ] - [ -0.0035110200000000, 0.0001288900000000, 0.0027781000000000 ] - [ 0.0057253800000000, 0.0002554600000000, -0.0013800400000000 ] - [ 0.0056147100000000, -0.0001888600000000, -0.0013979600000000 ] - [ 0.0057144900000000, -0.0001887000000000, -0.0014076700000000 ] - [ 0.0056063400000000, 0.0002543200000000, -0.0014262500000000 ] - [ 0.0044549000000000, 0.0001142900000000, -0.0000168000000000 ] - [ 0.0054630100000000, -0.0001280700000000, -0.0011640800000000 ] - [ 0.0058662500000000, -0.0001276900000000, -0.0016413700000000 ] - [ 0.0068710500000000, 0.0001140500000000, -0.0027838000000000 ] - [ -0.0056635000000000, 0.0004408500000000, 0.0014021800000000 ] - [ -0.0052358400000000, -0.0000639300000000, 0.0011931700000000 ] - [ -0.0056642800000000, -0.0003691600000000, 0.0014024700000000 ] - [ -0.0060936300000000, -0.0000635600000000, 0.0016121700000000 ] - [ -0.0056648700000000, 0.0000705900000000, 0.0014027500000000 ] - [ -0.0054051900000000, 0.0000236500000000, 0.0011300100000000 ] - [ -0.0056651400000000, -0.0001281900000000, 0.0014026500000000 ] - [ -0.0059258600000000, 0.0000236100000000, 0.0016770600000000 ] - [ -0.0002495100000000, 0.0001854100000000, -0.0030450400000000 ] - [ -0.0004869100000000, -0.0001936600000000, -0.0030503200000000 ] - [ -0.0004589800000000, -0.0001945300000000, -0.0027018600000000 ] - [ -0.0006941600000000, 0.0001851600000000, -0.0027073000000000 ] - [ -0.0004543900000000, 0.0001606700000000, -0.0029031200000000 ] - [ -0.0004253000000000, -0.0001799800000000, -0.0028481300000000 ] - [ -0.0005209800000000, -0.0001799100000000, -0.0029018600000000 ] - [ -0.0004915500000000, 0.0001609900000000, -0.0028467500000000 ] - [ 0.0004717200000000, 0.0002761100000000, 0.0028738100000000 ] - [ 0.0001872000000000, -0.0000094600000000, 0.0028411700000000 ] - [ 0.0004727100000000, -0.0004083800000000, 0.0028746600000000 ] - [ 0.0007583500000000, -0.0000088200000000, 0.0029087000000000 ] - [ 0.0004724500000000, 0.0002435700000000, 0.0028759800000000 ] - [ 0.0003752300000000, -0.0000601600000000, 0.0029859900000000 ] - [ 0.0004728500000000, -0.0001155000000000, 0.0028753200000000 ] - [ 0.0005702300000000, -0.0000600000000000, 0.0027655000000000 ] - [ 0.0034470300000000, 0.0001955100000000, -0.0028138900000000 ] - [ 0.0034311000000000, -0.0001764900000000, -0.0028382600000000 ] - [ 0.0035197300000000, -0.0001773300000000, -0.0027231100000000 ] - [ 0.0035040900000000, 0.0001959000000000, -0.0027479900000000 ] - [ 0.0032204900000000, 0.0008755600000000, -0.0028782800000000 ] - [ 0.0039270500000000, -0.0012434200000000, -0.0024586000000000 ] - [ 0.0030244600000000, -0.0012439700000000, -0.0031024800000000 ] - [ 0.0037306800000000, 0.0008791600000000, -0.0026824700000000 ] - [ -0.0034767300000000, 0.0009964100000000, 0.0027807800000000 ] - [ -0.0035580900000000, -0.0003124700000000, 0.0030018000000000 ] - [ -0.0034761100000000, -0.0006575400000000, 0.0027803700000000 ] - [ -0.0033919900000000, -0.0003127600000000, 0.0025574600000000 ] - [ -0.0034751100000000, 0.0001813000000000, 0.0027809800000000 ] - [ -0.0034289800000000, 0.0000711100000000, 0.0028228800000000 ] - [ -0.0034753800000000, -0.0003237400000000, 0.0027808200000000 ] - [ -0.0035215700000000, 0.0000699600000000, 0.0027389700000000 ]- atom: 9 displacement: [ -0.0003655794705154, 0.0000000000000000, 0.0099933153483085 ] forces: - [ 0.0026566400000000, 0.0000000000000000, 0.0007434200000000 ] - [ 0.0018554700000000, -0.0021426100000000, 0.0001352600000000 ] - [ -0.0003343200000000, 0.0000000000000000, -0.0002957100000000 ] - [ 0.0018554700000000, 0.0021426100000000, 0.0001352600000000 ] - [ -0.0004620500000000, 0.0000000000000000, 0.0011112400000000 ] - [ -0.0003226700000000, 0.0001000200000000, 0.0009232100000000 ] - [ -0.0000297400000000, 0.0000000000000000, 0.0002939600000000 ] - [ -0.0003226700000000, -0.0001000200000000, 0.0009232100000000 ] - [ -0.0014349900000000, 0.0000000000000000, -0.0220846400000000 ] - [ 0.0022071700000000, 0.0000393200000000, 0.0026758800000000 ] - [ -0.0001995000000000, 0.0000000000000000, 0.0050109100000000 ] - [ 0.0022071700000000, -0.0000393200000000, 0.0026758800000000 ] - [ -0.0002672600000000, 0.0000000000000000, 0.0067503200000000 ] - [ -0.0002698200000000, 0.0000373400000000, 0.0062737700000000 ] - [ -0.0002229000000000, 0.0000000000000000, 0.0061359500000000 ] - [ -0.0002698200000000, -0.0000373400000000, 0.0062737700000000 ] - [ -0.0024206300000000, 0.0046354000000000, -0.0020875000000000 ] - [ 0.0003825800000000, 0.0006661000000000, -0.0059395600000000 ] - [ 0.0003825800000000, -0.0006661000000000, -0.0059395600000000 ] - [ -0.0024206300000000, -0.0046354000000000, -0.0020875000000000 ] - [ 0.0002063900000000, -0.0004925200000000, -0.0046941200000000 ] - [ 0.0000794900000000, -0.0002264300000000, -0.0054076100000000 ] - [ 0.0000794900000000, 0.0002264300000000, -0.0054076100000000 ] - [ 0.0002063900000000, 0.0004925200000000, -0.0046941200000000 ] - [ -0.0013692700000000, -0.0010633500000000, 0.0005184300000000 ] - [ 0.0000664300000000, -0.0003165300000000, -0.0003491500000000 ] - [ 0.0000664300000000, 0.0003165300000000, -0.0003491500000000 ] - [ -0.0013692700000000, 0.0010633500000000, 0.0005184300000000 ] - [ 0.0006195700000000, 0.0005802400000000, 0.0007174600000000 ] - [ 0.0002115400000000, 0.0002802000000000, 0.0002518100000000 ] - [ 0.0002115400000000, -0.0002802000000000, 0.0002518100000000 ] - [ 0.0006195700000000, -0.0005802400000000, 0.0007174600000000 ] - [ -0.0003446500000000, 0.0001167000000000, 0.0050301100000000 ] - [ -0.0002556400000000, -0.0000853300000000, 0.0052289700000000 ] - [ -0.0002556400000000, 0.0000853300000000, 0.0052289700000000 ] - [ -0.0003446500000000, -0.0001167000000000, 0.0050301100000000 ] - [ -0.0002931200000000, 0.0000445500000000, 0.0062492100000000 ] - [ -0.0002206000000000, 0.0000796600000000, 0.0062469300000000 ] - [ -0.0002206000000000, -0.0000796600000000, 0.0062469300000000 ] - [ -0.0002931200000000, -0.0000445500000000, 0.0062492100000000 ] - [ 0.0004713300000000, 0.0000000000000000, -0.0060355700000000 ] - [ 0.0003791600000000, 0.0005926000000000, -0.0062597900000000 ] - [ 0.0002065300000000, 0.0000000000000000, -0.0059026000000000 ] - [ 0.0003791600000000, -0.0005926000000000, -0.0062597900000000 ] - [ 0.0002044400000000, 0.0000000000000000, -0.0051526800000000 ] - [ 0.0002778900000000, -0.0001594600000000, -0.0051613700000000 ] - [ 0.0004415900000000, 0.0000000000000000, -0.0050469900000000 ] - [ 0.0002778900000000, 0.0001594600000000, -0.0051613700000000 ] - [ 0.0062170400000000, 0.0000000000000000, -0.0020362300000000 ] - [ 0.0068356800000000, -0.0014032000000000, -0.0020954600000000 ] - [ 0.0057978300000000, 0.0000000000000000, -0.0014562400000000 ] - [ 0.0068356800000000, 0.0014032000000000, -0.0020954600000000 ] - [ 0.0058315300000000, 0.0000000000000000, -0.0016096500000000 ] - [ 0.0057869500000000, 0.0001161300000000, -0.0014914100000000 ] - [ 0.0057114200000000, 0.0000000000000000, -0.0014319600000000 ] - [ 0.0057869500000000, -0.0001161300000000, -0.0014914100000000 ] - [ -0.0059622600000000, 0.0015631300000000, 0.0019708200000000 ] - [ -0.0062107500000000, -0.0002644800000000, 0.0017127500000000 ] - [ -0.0062107500000000, 0.0002644800000000, 0.0017127500000000 ] - [ -0.0059622600000000, -0.0015631300000000, 0.0019708200000000 ] - [ -0.0054368700000000, -0.0000061700000000, 0.0010800300000000 ] - [ -0.0055394800000000, 0.0000064700000000, 0.0012475600000000 ] - [ -0.0055394800000000, -0.0000064700000000, 0.0012475600000000 ] - [ -0.0054368700000000, 0.0000061700000000, 0.0010800300000000 ] - [ 0.0104411500000000, 0.0000000000000000, 0.0119749100000000 ] - [ -0.0006153100000000, -0.0005553500000000, -0.0022634200000000 ] - [ -0.0005348500000000, 0.0000000000000000, -0.0024798000000000 ] - [ -0.0006153100000000, 0.0005553500000000, -0.0022634200000000 ] - [ -0.0006293700000000, 0.0000000000000000, -0.0035113600000000 ] - [ -0.0004071500000000, 0.0001144000000000, -0.0032086300000000 ] - [ -0.0004314100000000, 0.0000000000000000, -0.0031351800000000 ] - [ -0.0004071500000000, -0.0001144000000000, -0.0032086300000000 ] - [ -0.0041183700000000, 0.0029156100000000, 0.0071972100000000 ] - [ 0.0001747000000000, 0.0001399500000000, 0.0033987600000000 ] - [ 0.0001747000000000, -0.0001399500000000, 0.0033987600000000 ] - [ -0.0041183700000000, -0.0029156100000000, 0.0071972100000000 ] - [ 0.0004807700000000, -0.0000170500000000, 0.0024082500000000 ] - [ 0.0005076800000000, 0.0000039500000000, 0.0026545100000000 ] - [ 0.0005076800000000, -0.0000039500000000, 0.0026545100000000 ] - [ 0.0004807700000000, 0.0000170500000000, 0.0024082500000000 ] - [ 0.0027591900000000, 0.0000000000000000, -0.0043722600000000 ] - [ 0.0030924700000000, -0.0003933600000000, -0.0030257700000000 ] - [ 0.0034282800000000, 0.0000000000000000, -0.0028129100000000 ] - [ 0.0030924700000000, 0.0003933600000000, -0.0030257700000000 ] - [ 0.0044086200000000, 0.0000000000000000, -0.0040502500000000 ] - [ 0.0035697700000000, 0.0002231100000000, -0.0028169300000000 ] - [ 0.0034432500000000, 0.0000000000000000, -0.0028315000000000 ] - [ 0.0035697700000000, -0.0002231100000000, -0.0028169300000000 ] - [ -0.0051000500000000, 0.0009246800000000, 0.0027848200000000 ] - [ -0.0031536000000000, 0.0001548300000000, 0.0031241500000000 ] - [ -0.0031536000000000, -0.0001548300000000, 0.0031241500000000 ] - [ -0.0051000500000000, -0.0009246800000000, 0.0027848200000000 ] - [ -0.0035985600000000, -0.0000086600000000, 0.0024552300000000 ] - [ -0.0035972100000000, -0.0000728000000000, 0.0025923800000000 ] - [ -0.0035972100000000, 0.0000728000000000, 0.0025923800000000 ] - [ -0.0035985600000000, 0.0000086600000000, 0.0024552300000000 ] - [ 0.0052622800000000, -0.0002269900000000, -0.0013967700000000 ] - [ 0.0056446500000000, -0.0000526800000000, -0.0013990700000000 ] - [ 0.0056446500000000, 0.0000526800000000, -0.0013990700000000 ] - [ 0.0052622800000000, 0.0002269900000000, -0.0013967700000000 ] - [ 0.0058419600000000, 0.0000500800000000, -0.0015540200000000 ] - [ 0.0055495100000000, 0.0000055400000000, -0.0013728700000000 ] - [ 0.0055495100000000, -0.0000055400000000, -0.0013728700000000 ] - [ 0.0058419600000000, -0.0000500800000000, -0.0015540200000000 ] - [ -0.0059714300000000, 0.0000000000000000, 0.0017192100000000 ] - [ -0.0058116600000000, -0.0001310000000000, 0.0018256300000000 ] - [ -0.0057374400000000, 0.0000000000000000, 0.0015670700000000 ] - [ -0.0058116600000000, 0.0001310000000000, 0.0018256300000000 ] - [ -0.0053221900000000, 0.0000000000000000, 0.0009774700000000 ] - [ -0.0054205100000000, -0.0000075000000000, 0.0011060200000000 ] - [ -0.0055675000000000, 0.0000000000000000, 0.0012548500000000 ] - [ -0.0054205100000000, 0.0000075000000000, 0.0011060200000000 ] - [ -0.0004623000000000, -0.0000666300000000, -0.0025476800000000 ] - [ -0.0004880000000000, -0.0001032800000000, -0.0024772800000000 ] - [ -0.0004880000000000, 0.0001032800000000, -0.0024772800000000 ] - [ -0.0004623000000000, 0.0000666300000000, -0.0025476800000000 ] - [ -0.0004466200000000, 0.0000158600000000, -0.0031622100000000 ] - [ -0.0004485100000000, 0.0000142700000000, -0.0031942800000000 ] - [ -0.0004485100000000, -0.0000142700000000, -0.0031942800000000 ] - [ -0.0004466200000000, -0.0000158600000000, -0.0031622100000000 ] - [ 0.0005134200000000, 0.0000000000000000, 0.0031519900000000 ] - [ 0.0006348500000000, 0.0000227100000000, 0.0032029100000000 ] - [ 0.0004673700000000, 0.0000000000000000, 0.0030479500000000 ] - [ 0.0006348500000000, -0.0000227100000000, 0.0032029100000000 ] - [ 0.0004841500000000, 0.0000000000000000, 0.0025489000000000 ] - [ 0.0004725600000000, -0.0000024900000000, 0.0025685900000000 ] - [ 0.0004300000000000, 0.0000000000000000, 0.0025231100000000 ] - [ 0.0004725600000000, 0.0000024900000000, 0.0025685900000000 ] - [ 0.0034856500000000, -0.0000929100000000, -0.0027688600000000 ] - [ 0.0035178600000000, -0.0000890300000000, -0.0027888900000000 ] - [ 0.0035178600000000, 0.0000890300000000, -0.0027888900000000 ] - [ 0.0034856500000000, 0.0000929100000000, -0.0027688600000000 ] - [ 0.0029623100000000, 0.0003327100000000, -0.0031646600000000 ] - [ 0.0026987600000000, 0.0009938600000000, -0.0032394600000000 ] - [ 0.0026987600000000, -0.0009938600000000, -0.0032394600000000 ] - [ 0.0029623100000000, -0.0003327100000000, -0.0031646600000000 ] - [ -0.0032249100000000, 0.0000000000000000, 0.0029739700000000 ] - [ -0.0031108900000000, 0.0004550900000000, 0.0030360200000000 ] - [ -0.0033773400000000, 0.0000000000000000, 0.0029931800000000 ] - [ -0.0031108900000000, -0.0004550900000000, 0.0030360200000000 ] - [ -0.0036950700000000, 0.0000000000000000, 0.0025136700000000 ] - [ -0.0037566100000000, -0.0002465500000000, 0.0024753800000000 ] - [ -0.0037174900000000, 0.0000000000000000, 0.0025029000000000 ] - [ -0.0037566100000000, 0.0002465500000000, 0.0024753800000000 ]- atom: 9 displacement: [ 0.0003655794705154, 0.0000000000000000, -0.0099933153483085 ] forces: - [ -0.0026757700000000, 0.0000000000000000, -0.0007485800000000 ] - [ -0.0018642100000000, 0.0021529000000000, -0.0001384800000000 ] - [ 0.0003379800000000, 0.0000000000000000, 0.0002982000000000 ] - [ -0.0018642100000000, -0.0021529000000000, -0.0001384800000000 ] - [ 0.0004606000000000, 0.0000000000000000, -0.0011108300000000 ] - [ 0.0003229900000000, -0.0000991800000000, -0.0009249100000000 ] - [ 0.0000293300000000, 0.0000000000000000, -0.0002953400000000 ] - [ 0.0003229900000000, 0.0000991800000000, -0.0009249100000000 ] - [ 0.0008456900000000, 0.0000000000000000, 0.0326619800000000 ] - [ -0.0025749200000000, -0.0000614400000000, 0.0087863900000000 ] - [ -0.0001848100000000, 0.0000000000000000, 0.0064533300000000 ] - [ -0.0025749200000000, 0.0000614400000000, 0.0087863900000000 ] - [ -0.0001183900000000, 0.0000000000000000, 0.0047024300000000 ] - [ -0.0001162000000000, -0.0000368100000000, 0.0051851600000000 ] - [ -0.0001634800000000, 0.0000000000000000, 0.0053219300000000 ] - [ -0.0001162000000000, 0.0000368100000000, 0.0051851600000000 ] - [ 0.0027965400000000, -0.0046186500000000, -0.0093664600000000 ] - [ 0.0000029100000000, -0.0006657200000000, -0.0055251200000000 ] - [ 0.0000029100000000, 0.0006657200000000, -0.0055251200000000 ] - [ 0.0027965400000000, 0.0046186500000000, -0.0093664600000000 ] - [ 0.0001780000000000, 0.0004993400000000, -0.0067718100000000 ] - [ 0.0003082800000000, 0.0002276900000000, -0.0060529300000000 ] - [ 0.0003082800000000, -0.0002276900000000, -0.0060529300000000 ] - [ 0.0001780000000000, -0.0004993400000000, -0.0067718100000000 ] - [ 0.0013750700000000, 0.0010806900000000, -0.0004837700000000 ] - [ -0.0000668000000000, 0.0003156200000000, 0.0003526200000000 ] - [ -0.0000668000000000, -0.0003156200000000, 0.0003526200000000 ] - [ 0.0013750700000000, -0.0010806900000000, -0.0004837700000000 ] - [ -0.0006225700000000, -0.0005842100000000, -0.0007193500000000 ] - [ -0.0002109900000000, -0.0002808600000000, -0.0002527100000000 ] - [ -0.0002109900000000, 0.0002808600000000, -0.0002527100000000 ] - [ -0.0006225700000000, 0.0005842100000000, -0.0007193500000000 ] - [ -0.0000462600000000, -0.0001171200000000, 0.0064326900000000 ] - [ -0.0001320900000000, 0.0000852000000000, 0.0062358700000000 ] - [ -0.0001320900000000, -0.0000852000000000, 0.0062358700000000 ] - [ -0.0000462600000000, 0.0001171200000000, 0.0064326900000000 ] - [ -0.0000938200000000, -0.0000443000000000, 0.0052089900000000 ] - [ -0.0001656400000000, -0.0000799900000000, 0.0052113900000000 ] - [ -0.0001656400000000, 0.0000799900000000, 0.0052113900000000 ] - [ -0.0000938200000000, 0.0000443000000000, 0.0052089900000000 ] - [ -0.0000855100000000, 0.0000000000000000, -0.0054279500000000 ] - [ 0.0000067100000000, -0.0005932900000000, -0.0052031600000000 ] - [ 0.0001800100000000, 0.0000000000000000, -0.0055582200000000 ] - [ 0.0000067100000000, 0.0005932900000000, -0.0052031600000000 ] - [ 0.0001800800000000, 0.0000000000000000, -0.0063088700000000 ] - [ 0.0001072500000000, 0.0001592800000000, -0.0063002200000000 ] - [ -0.0000565100000000, 0.0000000000000000, -0.0064156100000000 ] - [ 0.0001072500000000, -0.0001592800000000, -0.0063002200000000 ] - [ 0.0051144400000000, 0.0000000000000000, -0.0007706600000000 ] - [ 0.0044970400000000, 0.0014000900000000, -0.0007070800000000 ] - [ 0.0055310000000000, 0.0000000000000000, -0.0013481400000000 ] - [ 0.0044970400000000, -0.0014000900000000, -0.0007070800000000 ] - [ 0.0054972500000000, 0.0000000000000000, -0.0011960800000000 ] - [ 0.0055421600000000, -0.0001172300000000, -0.0013140000000000 ] - [ 0.0056184300000000, 0.0000000000000000, -0.0013741400000000 ] - [ 0.0055421600000000, 0.0001172300000000, -0.0013140000000000 ] - [ -0.0053721000000000, -0.0015566900000000, 0.0008155800000000 ] - [ -0.0051193400000000, 0.0002664400000000, 0.0010923500000000 ] - [ -0.0051193400000000, -0.0002664400000000, 0.0010923500000000 ] - [ -0.0053721000000000, 0.0015566900000000, 0.0008155800000000 ] - [ -0.0058939800000000, 0.0000061400000000, 0.0017277600000000 ] - [ -0.0057909500000000, -0.0000066600000000, 0.0015592600000000 ] - [ -0.0057909500000000, 0.0000066600000000, 0.0015592600000000 ] - [ -0.0058939800000000, -0.0000061400000000, 0.0017277600000000 ] - [ -0.0109877400000000, 0.0000000000000000, -0.0169649600000000 ] - [ -0.0003313400000000, 0.0005536000000000, -0.0034883300000000 ] - [ -0.0004119500000000, 0.0000000000000000, -0.0032718700000000 ] - [ -0.0003313400000000, -0.0005536000000000, -0.0034883300000000 ] - [ -0.0003144300000000, 0.0000000000000000, -0.0022337600000000 ] - [ -0.0005400500000000, -0.0001155000000000, -0.0025414900000000 ] - [ -0.0005155100000000, 0.0000000000000000, -0.0026153800000000 ] - [ -0.0005400500000000, 0.0001155000000000, -0.0025414900000000 ] - [ 0.0049904600000000, -0.0028219000000000, -0.0013932200000000 ] - [ 0.0007701600000000, -0.0001354600000000, 0.0023565700000000 ] - [ 0.0007701600000000, 0.0001354600000000, 0.0023565700000000 ] - [ 0.0049904600000000, 0.0028219000000000, -0.0013932200000000 ] - [ 0.0004659600000000, 0.0000169900000000, 0.0033453400000000 ] - [ 0.0004387300000000, -0.0000039800000000, 0.0030973000000000 ] - [ 0.0004387300000000, 0.0000039800000000, 0.0030973000000000 ] - [ 0.0004659600000000, -0.0000169900000000, 0.0033453400000000 ] - [ 0.0041943300000000, 0.0000000000000000, -0.0011699700000000 ] - [ 0.0038580200000000, 0.0003920600000000, -0.0025366200000000 ] - [ 0.0035234600000000, 0.0000000000000000, -0.0027482100000000 ] - [ 0.0038580200000000, -0.0003920600000000, -0.0025366200000000 ] - [ 0.0025186000000000, 0.0000000000000000, -0.0014913300000000 ] - [ 0.0033797000000000, -0.0002235600000000, -0.0027461200000000 ] - [ 0.0035072400000000, 0.0000000000000000, -0.0027306700000000 ] - [ 0.0033797000000000, 0.0002235600000000, -0.0027461200000000 ] - [ -0.0018583200000000, -0.0009055700000000, 0.0027540700000000 ] - [ -0.0038007600000000, -0.0001549500000000, 0.0024351200000000 ] - [ -0.0038007600000000, 0.0001549500000000, 0.0024351200000000 ] - [ -0.0018583200000000, 0.0009055700000000, 0.0027540700000000 ] - [ -0.0033520100000000, 0.0000081000000000, 0.0031076500000000 ] - [ -0.0033535400000000, 0.0000726600000000, 0.0029702900000000 ] - [ -0.0033535400000000, -0.0000726600000000, 0.0029702900000000 ] - [ -0.0033520100000000, -0.0000081000000000, 0.0031076500000000 ] - [ 0.0060665700000000, 0.0002265500000000, -0.0014104200000000 ] - [ 0.0056847500000000, 0.0000528900000000, -0.0014066300000000 ] - [ 0.0056847500000000, -0.0000528900000000, -0.0014066300000000 ] - [ 0.0060665700000000, -0.0002265500000000, -0.0014104200000000 ] - [ 0.0054909100000000, -0.0000507300000000, -0.0012564100000000 ] - [ 0.0057817000000000, -0.0000055100000000, -0.0014339300000000 ] - [ 0.0057817000000000, 0.0000055100000000, -0.0014339300000000 ] - [ 0.0054909100000000, 0.0000507300000000, -0.0012564100000000 ] - [ -0.0053557700000000, 0.0000000000000000, 0.0010854700000000 ] - [ -0.0055147300000000, 0.0001305500000000, 0.0009787000000000 ] - [ -0.0055916100000000, 0.0000000000000000, 0.0012381200000000 ] - [ -0.0055147300000000, -0.0001305500000000, 0.0009787000000000 ] - [ -0.0060072400000000, 0.0000000000000000, 0.0018286000000000 ] - [ -0.0059100500000000, 0.0000076800000000, 0.0017012300000000 ] - [ -0.0057632300000000, 0.0000000000000000, 0.0015520600000000 ] - [ -0.0059100500000000, -0.0000076800000000, 0.0017012300000000 ] - [ -0.0004842500000000, 0.0000666800000000, -0.0032031500000000 ] - [ -0.0004580600000000, 0.0001038800000000, -0.0032746300000000 ] - [ -0.0004580600000000, -0.0001038800000000, -0.0032746300000000 ] - [ -0.0004842500000000, -0.0000666800000000, -0.0032031500000000 ] - [ -0.0004997700000000, -0.0000157300000000, -0.0025885600000000 ] - [ -0.0004982900000000, -0.0000142500000000, -0.0025560700000000 ] - [ -0.0004982900000000, 0.0000142500000000, -0.0025560700000000 ] - [ -0.0004997700000000, 0.0000157300000000, -0.0025885600000000 ] - [ 0.0004325900000000, 0.0000000000000000, 0.0025995800000000 ] - [ 0.0003124500000000, -0.0000228200000000, 0.0025483600000000 ] - [ 0.0004797600000000, 0.0000000000000000, 0.0027023500000000 ] - [ 0.0003124500000000, 0.0000228200000000, 0.0025483600000000 ] - [ 0.0004630500000000, 0.0000000000000000, 0.0032026600000000 ] - [ 0.0004745800000000, 0.0000026200000000, 0.0031837200000000 ] - [ 0.0005169100000000, 0.0000000000000000, 0.0032293800000000 ] - [ 0.0004745800000000, -0.0000026200000000, 0.0031837200000000 ] - [ 0.0034664500000000, 0.0000925100000000, -0.0027923400000000 ] - [ 0.0034339600000000, 0.0000893000000000, -0.0027725900000000 ] - [ 0.0034339600000000, -0.0000893000000000, -0.0027725900000000 ] - [ 0.0034664500000000, -0.0000925100000000, -0.0027923400000000 ] - [ 0.0039929600000000, -0.0003343600000000, -0.0023949200000000 ] - [ 0.0042580500000000, -0.0009998200000000, -0.0023195800000000 ] - [ 0.0042580500000000, 0.0009998200000000, -0.0023195800000000 ] - [ 0.0039929600000000, 0.0003343600000000, -0.0023949200000000 ] - [ -0.0037268000000000, 0.0000000000000000, 0.0025868200000000 ] - [ -0.0038417200000000, -0.0004571300000000, 0.0025220200000000 ] - [ -0.0035742400000000, 0.0000000000000000, 0.0025680500000000 ] - [ -0.0038417200000000, 0.0004571300000000, 0.0025220200000000 ] - [ -0.0032557300000000, 0.0000000000000000, 0.0030488700000000 ] - [ -0.0031938600000000, 0.0002475100000000, 0.0030873200000000 ] - [ -0.0032335000000000, 0.0000000000000000, 0.0030593200000000 ] - [ -0.0031938600000000, -0.0002475100000000, 0.0030873200000000 ]- atom: 49 displacement: [ 0.0099998460137362, 0.0000000000000000, -0.0000554950589234 ] forces: - [ 0.0002521900000000, 0.0000000000000000, 0.0001302900000000 ] - [ 0.0001734500000000, 0.0000115200000000, 0.0001171900000000 ] - [ 0.0001473900000000, 0.0000000000000000, 0.0001096100000000 ] - [ 0.0001734500000000, -0.0000115200000000, 0.0001171900000000 ] - [ 0.0004336300000000, 0.0000000000000000, 0.0014376700000000 ] - [ 0.0001482200000000, 0.0008564600000000, -0.0001891400000000 ] - [ 0.0000723800000000, 0.0000000000000000, -0.0002509500000000 ] - [ 0.0001482200000000, -0.0008564600000000, -0.0001891400000000 ] - [ -0.0000996200000000, 0.0000000000000000, 0.0062870800000000 ] - [ 0.0002251800000000, 0.0000447100000000, 0.0069197800000000 ] - [ -0.0000422700000000, 0.0000000000000000, 0.0058693100000000 ] - [ 0.0002251800000000, -0.0000447100000000, 0.0069197800000000 ] - [ 0.0001827800000000, 0.0000000000000000, 0.0059122000000000 ] - [ 0.0000310400000000, 0.0002759200000000, 0.0058598800000000 ] - [ -0.0001049500000000, 0.0000000000000000, 0.0057785300000000 ] - [ 0.0000310400000000, -0.0002759200000000, 0.0058598800000000 ] - [ 0.0088469800000000, 0.0047208500000000, -0.0057376600000000 ] - [ 0.0010895300000000, -0.0006142400000000, -0.0062445900000000 ] - [ 0.0010895300000000, 0.0006142400000000, -0.0062445900000000 ] - [ 0.0088469800000000, -0.0047208500000000, -0.0057376600000000 ] - [ 0.0002212000000000, 0.0000373600000000, -0.0054990700000000 ] - [ 0.0001852200000000, 0.0000548200000000, -0.0056042300000000 ] - [ 0.0001852200000000, -0.0000548200000000, -0.0056042300000000 ] - [ 0.0002212000000000, -0.0000373600000000, -0.0054990700000000 ] - [ -0.0001917800000000, 0.0000502300000000, 0.0003445200000000 ] - [ -0.0002037800000000, 0.0000971900000000, 0.0004358100000000 ] - [ -0.0002037800000000, -0.0000971900000000, 0.0004358100000000 ] - [ -0.0001917800000000, -0.0000502300000000, 0.0003445200000000 ] - [ -0.0006287200000000, 0.0000331000000000, -0.0003447700000000 ] - [ -0.0004756700000000, -0.0001669100000000, -0.0001638900000000 ] - [ -0.0004756700000000, 0.0001669100000000, -0.0001638900000000 ] - [ -0.0006287200000000, -0.0000331000000000, -0.0003447700000000 ] - [ -0.0002545100000000, -0.0000581400000000, 0.0053275800000000 ] - [ -0.0002049400000000, 0.0000494400000000, 0.0057087900000000 ] - [ -0.0002049400000000, -0.0000494400000000, 0.0057087900000000 ] - [ -0.0002545100000000, 0.0000581400000000, 0.0053275800000000 ] - [ -0.0012610800000000, 0.0012170300000000, 0.0058663400000000 ] - [ -0.0002931400000000, 0.0002033300000000, 0.0056089800000000 ] - [ -0.0002931400000000, -0.0002033300000000, 0.0056089800000000 ] - [ -0.0012610800000000, -0.0012170300000000, 0.0058663400000000 ] - [ -0.0008280700000000, 0.0000000000000000, -0.0060764000000000 ] - [ -0.0001981600000000, 0.0004301000000000, -0.0058963400000000 ] - [ 0.0000828300000000, 0.0000000000000000, -0.0058078400000000 ] - [ -0.0001981600000000, -0.0004301000000000, -0.0058963400000000 ] - [ 0.0000400100000000, 0.0000000000000000, -0.0053903000000000 ] - [ 0.0000286900000000, 0.0002620900000000, -0.0054898900000000 ] - [ 0.0001913000000000, 0.0000000000000000, -0.0056320100000000 ] - [ 0.0000286900000000, -0.0002620900000000, -0.0054898900000000 ] - [ -0.0211115300000000, 0.0000000000000000, 0.0049603100000000 ] - [ 0.0047083700000000, -0.0002893900000000, -0.0010303900000000 ] - [ 0.0052183800000000, 0.0000000000000000, -0.0012053900000000 ] - [ 0.0047083700000000, 0.0002893900000000, -0.0010303900000000 ] - [ 0.0056579700000000, 0.0000000000000000, -0.0014455800000000 ] - [ 0.0056818000000000, -0.0000187700000000, -0.0014524600000000 ] - [ 0.0056967300000000, 0.0000000000000000, -0.0014509900000000 ] - [ 0.0056818000000000, 0.0000187700000000, -0.0014524600000000 ] - [ -0.0054672600000000, -0.0000226500000000, 0.0011224200000000 ] - [ -0.0054279200000000, 0.0001962500000000, 0.0008984700000000 ] - [ -0.0054279200000000, -0.0001962500000000, 0.0008984700000000 ] - [ -0.0054672600000000, 0.0000226500000000, 0.0011224200000000 ] - [ -0.0057729800000000, -0.0000681200000000, 0.0014710900000000 ] - [ -0.0057722200000000, -0.0000448700000000, 0.0014901400000000 ] - [ -0.0057722200000000, 0.0000448700000000, 0.0014901400000000 ] - [ -0.0057729800000000, 0.0000681200000000, 0.0014710900000000 ] - [ 0.0000152900000000, 0.0000000000000000, -0.0034000000000000 ] - [ 0.0007055200000000, 0.0029334900000000, -0.0052116100000000 ] - [ -0.0005531800000000, 0.0000000000000000, -0.0028615000000000 ] - [ 0.0007055200000000, -0.0029334900000000, -0.0052116100000000 ] - [ -0.0005064500000000, 0.0000000000000000, -0.0029996700000000 ] - [ -0.0005066300000000, -0.0000346200000000, -0.0029889400000000 ] - [ -0.0004954800000000, 0.0000000000000000, -0.0029211800000000 ] - [ -0.0005066300000000, 0.0000346200000000, -0.0029889400000000 ] - [ 0.0006752200000000, 0.0007420300000000, 0.0018246600000000 ] - [ 0.0003991700000000, 0.0000476100000000, 0.0028797500000000 ] - [ 0.0003991700000000, -0.0000476100000000, 0.0028797500000000 ] - [ 0.0006752200000000, -0.0007420300000000, 0.0018246600000000 ] - [ 0.0004328800000000, -0.0000048200000000, 0.0028295500000000 ] - [ 0.0004882300000000, -0.0000345000000000, 0.0028316700000000 ] - [ 0.0004882300000000, 0.0000345000000000, 0.0028316700000000 ] - [ 0.0004328800000000, 0.0000048200000000, 0.0028295500000000 ] - [ 0.0048857200000000, 0.0000000000000000, -0.0019872300000000 ] - [ 0.0041339900000000, 0.0004975200000000, -0.0021522200000000 ] - [ 0.0036747300000000, 0.0000000000000000, -0.0026775300000000 ] - [ 0.0041339900000000, -0.0004975200000000, -0.0021522200000000 ] - [ 0.0034333200000000, 0.0000000000000000, -0.0028749500000000 ] - [ 0.0034434900000000, -0.0000457700000000, -0.0028534200000000 ] - [ 0.0034639000000000, 0.0000000000000000, -0.0028561700000000 ] - [ 0.0034434900000000, 0.0000457700000000, -0.0028534200000000 ] - [ -0.0036539900000000, -0.0000442900000000, 0.0025633700000000 ] - [ -0.0036252500000000, 0.0000465600000000, 0.0026429000000000 ] - [ -0.0036252500000000, -0.0000465600000000, 0.0026429000000000 ] - [ -0.0036539900000000, 0.0000442900000000, 0.0025633700000000 ] - [ -0.0040682500000000, -0.0006971900000000, 0.0029286500000000 ] - [ -0.0035940200000000, -0.0001906600000000, 0.0027262800000000 ] - [ -0.0035940200000000, 0.0001906600000000, 0.0027262800000000 ] - [ -0.0040682500000000, 0.0006971900000000, 0.0029286500000000 ] - [ 0.0058447400000000, -0.0000669100000000, -0.0014345500000000 ] - [ 0.0058903800000000, -0.0001538500000000, -0.0014951300000000 ] - [ 0.0058903800000000, 0.0001538500000000, -0.0014951300000000 ] - [ 0.0058447400000000, 0.0000669100000000, -0.0014345500000000 ] - [ 0.0058065400000000, -0.0000373300000000, -0.0015645600000000 ] - [ 0.0058764100000000, -0.0001120600000000, -0.0016166300000000 ] - [ 0.0058764100000000, 0.0001120600000000, -0.0016166300000000 ] - [ 0.0058065400000000, 0.0000373300000000, -0.0015645600000000 ] - [ -0.0057313800000000, 0.0000000000000000, 0.0013591500000000 ] - [ -0.0056886600000000, -0.0000267500000000, 0.0014052900000000 ] - [ -0.0056743700000000, 0.0000000000000000, 0.0014012300000000 ] - [ -0.0056886600000000, 0.0000267500000000, 0.0014052900000000 ] - [ -0.0022542700000000, 0.0000000000000000, -0.0025356900000000 ] - [ -0.0056400200000000, -0.0001314900000000, 0.0014166600000000 ] - [ -0.0057044900000000, 0.0000000000000000, 0.0014698900000000 ] - [ -0.0056400200000000, 0.0001314900000000, 0.0014166600000000 ] - [ 0.0005318200000000, -0.0006082800000000, -0.0021879900000000 ] - [ -0.0004915700000000, -0.0000527200000000, -0.0028509200000000 ] - [ -0.0004915700000000, 0.0000527200000000, -0.0028509200000000 ] - [ 0.0005318200000000, 0.0006082800000000, -0.0021879900000000 ] - [ -0.0002215800000000, -0.0002523100000000, -0.0031515000000000 ] - [ -0.0004493200000000, -0.0000286700000000, -0.0028468100000000 ] - [ -0.0004493200000000, 0.0000286700000000, -0.0028468100000000 ] - [ -0.0002215800000000, 0.0002523100000000, -0.0031515000000000 ] - [ 0.0005200500000000, 0.0000000000000000, 0.0030128000000000 ] - [ 0.0005788900000000, -0.0000644500000000, 0.0030417500000000 ] - [ 0.0004891100000000, 0.0000000000000000, 0.0029234600000000 ] - [ 0.0005788900000000, 0.0000644500000000, 0.0030417500000000 ] - [ 0.0005981100000000, 0.0000000000000000, 0.0026939900000000 ] - [ 0.0005591700000000, -0.0002659400000000, 0.0026500400000000 ] - [ 0.0005007000000000, 0.0000000000000000, 0.0028007700000000 ] - [ 0.0005591700000000, 0.0002659400000000, 0.0026500400000000 ] - [ 0.0039567100000000, -0.0006416500000000, -0.0029291100000000 ] - [ 0.0035908700000000, -0.0001804800000000, -0.0026696700000000 ] - [ 0.0035908700000000, 0.0001804800000000, -0.0026696700000000 ] - [ 0.0039567100000000, 0.0006416500000000, -0.0029291100000000 ] - [ 0.0033544900000000, 0.0000057900000000, -0.0029274200000000 ] - [ 0.0033793800000000, -0.0000296800000000, -0.0028628900000000 ] - [ 0.0033793800000000, 0.0000296800000000, -0.0028628900000000 ] - [ 0.0033544900000000, -0.0000057900000000, -0.0029274200000000 ] - [ -0.0033907200000000, 0.0000000000000000, 0.0028531400000000 ] - [ -0.0034263200000000, -0.0000771800000000, 0.0028377700000000 ] - [ -0.0034789000000000, 0.0000000000000000, 0.0027621600000000 ] - [ -0.0034263200000000, 0.0000771800000000, 0.0028377700000000 ] - [ -0.0031817700000000, 0.0000000000000000, 0.0029860000000000 ] - [ -0.0030592300000000, -0.0000230800000000, 0.0029742100000000 ] - [ -0.0032202300000000, 0.0000000000000000, 0.0029704100000000 ] - [ -0.0030592300000000, 0.0000230800000000, 0.0029742100000000 ]- atom: 49 displacement: [ -0.0099998460137362, 0.0000000000000000, 0.0000554950589234 ] forces: - [ -0.0002524700000000, 0.0000000000000000, -0.0001304000000000 ] - [ -0.0001741500000000, -0.0000111100000000, -0.0001169700000000 ] - [ -0.0001471600000000, 0.0000000000000000, -0.0001084000000000 ] - [ -0.0001741500000000, 0.0000111100000000, -0.0001169700000000 ] - [ -0.0004717400000000, 0.0000000000000000, -0.0014024000000000 ] - [ -0.0001525900000000, -0.0008556700000000, 0.0001885200000000 ] - [ -0.0000721500000000, 0.0000000000000000, 0.0002513900000000 ] - [ -0.0001525900000000, 0.0008556700000000, 0.0001885200000000 ] - [ -0.0002863800000000, 0.0000000000000000, 0.0051700700000000 ] - [ -0.0006081200000000, -0.0000404700000000, 0.0045421500000000 ] - [ -0.0003460900000000, 0.0000000000000000, 0.0055914000000000 ] - [ -0.0006081200000000, 0.0000404700000000, 0.0045421500000000 ] - [ -0.0005683900000000, 0.0000000000000000, 0.0055489400000000 ] - [ -0.0004180400000000, -0.0002743700000000, 0.0055988400000000 ] - [ -0.0002828800000000, 0.0000000000000000, 0.0056792000000000 ] - [ -0.0004180400000000, 0.0002743700000000, 0.0055988400000000 ] - [ -0.0082304800000000, -0.0044577300000000, -0.0057662400000000 ] - [ -0.0006983800000000, 0.0006131500000000, -0.0052153000000000 ] - [ -0.0006983800000000, -0.0006131500000000, -0.0052153000000000 ] - [ -0.0082304800000000, 0.0044577300000000, -0.0057662400000000 ] - [ 0.0001666600000000, -0.0000371200000000, -0.0059612100000000 ] - [ 0.0002022300000000, -0.0000547300000000, -0.0058567300000000 ] - [ 0.0002022300000000, 0.0000547300000000, -0.0058567300000000 ] - [ 0.0001666600000000, 0.0000371200000000, -0.0059612100000000 ] - [ 0.0001932300000000, -0.0000503000000000, -0.0003444300000000 ] - [ 0.0002040600000000, -0.0000968900000000, -0.0004361700000000 ] - [ 0.0002040600000000, 0.0000968900000000, -0.0004361700000000 ] - [ 0.0001932300000000, 0.0000503000000000, -0.0003444300000000 ] - [ 0.0006293600000000, -0.0000327100000000, 0.0003445500000000 ] - [ 0.0004749800000000, 0.0001653800000000, 0.0001634800000000 ] - [ 0.0004749800000000, -0.0001653800000000, 0.0001634800000000 ] - [ 0.0006293600000000, 0.0000327100000000, 0.0003445500000000 ] - [ -0.0001339300000000, 0.0000604900000000, 0.0061380500000000 ] - [ -0.0001830000000000, -0.0000499600000000, 0.0057515000000000 ] - [ -0.0001830000000000, 0.0000499600000000, 0.0057515000000000 ] - [ -0.0001339300000000, -0.0000604900000000, 0.0061380500000000 ] - [ 0.0008715100000000, -0.0012147400000000, 0.0055921300000000 ] - [ -0.0000943500000000, -0.0002029900000000, 0.0058501400000000 ] - [ -0.0000943500000000, 0.0002029900000000, 0.0058501400000000 ] - [ 0.0008715100000000, 0.0012147400000000, 0.0055921300000000 ] - [ 0.0012225300000000, 0.0000000000000000, -0.0053822600000000 ] - [ 0.0005855200000000, -0.0004303900000000, -0.0055662400000000 ] - [ 0.0003039400000000, 0.0000000000000000, -0.0056517400000000 ] - [ 0.0005855200000000, 0.0004303900000000, -0.0055662400000000 ] - [ 0.0003466800000000, 0.0000000000000000, -0.0060691700000000 ] - [ 0.0003584300000000, -0.0002615900000000, -0.0059702100000000 ] - [ 0.0001964500000000, 0.0000000000000000, -0.0058279200000000 ] - [ 0.0003584300000000, 0.0002615900000000, -0.0059702100000000 ] - [ 0.0320235900000000, 0.0000000000000000, -0.0076874500000000 ] - [ 0.0066138500000000, 0.0002879300000000, -0.0017743400000000 ] - [ 0.0061100100000000, 0.0000000000000000, -0.0016011400000000 ] - [ 0.0066138500000000, -0.0002879300000000, -0.0017743400000000 ] - [ 0.0056720400000000, 0.0000000000000000, -0.0013613300000000 ] - [ 0.0056483700000000, 0.0000186700000000, -0.0013544200000000 ] - [ 0.0056331300000000, 0.0000000000000000, -0.0013558400000000 ] - [ 0.0056483700000000, -0.0000186700000000, -0.0013544200000000 ] - [ -0.0058639200000000, 0.0000220000000000, 0.0016844600000000 ] - [ -0.0059033200000000, -0.0001983400000000, 0.0019083300000000 ] - [ -0.0059033200000000, 0.0001983400000000, 0.0019083300000000 ] - [ -0.0058639200000000, -0.0000220000000000, 0.0016844600000000 ] - [ -0.0055572500000000, 0.0000676800000000, 0.0013359800000000 ] - [ -0.0055583100000000, 0.0000444200000000, 0.0013164600000000 ] - [ -0.0055583100000000, -0.0000444200000000, 0.0013164600000000 ] - [ -0.0055572500000000, -0.0000676800000000, 0.0013359800000000 ] - [ -0.0009302000000000, 0.0000000000000000, -0.0023652600000000 ] - [ -0.0016448100000000, -0.0029254200000000, -0.0005509700000000 ] - [ -0.0003954300000000, 0.0000000000000000, -0.0028903800000000 ] - [ -0.0016448100000000, 0.0029254200000000, -0.0005509700000000 ] - [ -0.0004410200000000, 0.0000000000000000, -0.0027528500000000 ] - [ -0.0004406200000000, 0.0000345500000000, -0.0027628100000000 ] - [ -0.0004518600000000, 0.0000000000000000, -0.0028306100000000 ] - [ -0.0004406200000000, -0.0000345500000000, -0.0027628100000000 ] - [ 0.0002633100000000, -0.0007424600000000, 0.0039269900000000 ] - [ 0.0005479000000000, -0.0000479100000000, 0.0028722200000000 ] - [ 0.0005479000000000, 0.0000479100000000, 0.0028722200000000 ] - [ 0.0002633100000000, 0.0007424600000000, 0.0039269900000000 ] - [ 0.0005136300000000, 0.0000044500000000, 0.0029217700000000 ] - [ 0.0004588300000000, 0.0000344900000000, 0.0029203400000000 ] - [ 0.0004588300000000, -0.0000344900000000, 0.0029203400000000 ] - [ 0.0005136300000000, -0.0000044500000000, 0.0029217700000000 ] - [ 0.0020988800000000, 0.0000000000000000, -0.0035580500000000 ] - [ 0.0028193100000000, -0.0004976300000000, -0.0034094800000000 ] - [ 0.0032767900000000, 0.0000000000000000, -0.0028842900000000 ] - [ 0.0028193100000000, 0.0004976300000000, -0.0034094800000000 ] - [ 0.0035177700000000, 0.0000000000000000, -0.0026875100000000 ] - [ 0.0035078300000000, 0.0000456200000000, -0.0027087600000000 ] - [ 0.0034876000000000, 0.0000000000000000, -0.0027057700000000 ] - [ 0.0035078300000000, -0.0000456200000000, -0.0027087600000000 ] - [ -0.0032974100000000, 0.0000439100000000, 0.0029995900000000 ] - [ -0.0033262500000000, -0.0000464300000000, 0.0029192200000000 ] - [ -0.0033262500000000, 0.0000464300000000, 0.0029192200000000 ] - [ -0.0032974100000000, -0.0000439100000000, 0.0029995900000000 ] - [ -0.0028803300000000, 0.0007001200000000, 0.0026313600000000 ] - [ -0.0033573500000000, 0.0001910400000000, 0.0028362200000000 ] - [ -0.0033573500000000, -0.0001910400000000, 0.0028362200000000 ] - [ -0.0028803300000000, -0.0007001200000000, 0.0026313600000000 ] - [ 0.0054851800000000, 0.0000663300000000, -0.0013720200000000 ] - [ 0.0054387900000000, 0.0001548500000000, -0.0013110300000000 ] - [ 0.0054387900000000, -0.0001548500000000, -0.0013110300000000 ] - [ 0.0054851800000000, -0.0000663300000000, -0.0013720200000000 ] - [ 0.0055236500000000, 0.0000373400000000, -0.0012418700000000 ] - [ 0.0054539300000000, 0.0001118900000000, -0.0011901700000000 ] - [ 0.0054539300000000, -0.0001118900000000, -0.0011901700000000 ] - [ 0.0055236500000000, -0.0000373400000000, -0.0012418700000000 ] - [ -0.0055975200000000, 0.0000000000000000, 0.0014472200000000 ] - [ -0.0056407700000000, 0.0000270700000000, 0.0014007300000000 ] - [ -0.0056553200000000, 0.0000000000000000, 0.0014053300000000 ] - [ -0.0056407700000000, -0.0000270700000000, 0.0014007300000000 ] - [ -0.0090707400000000, 0.0000000000000000, 0.0053330400000000 ] - [ -0.0056892900000000, 0.0001314700000000, 0.0013901500000000 ] - [ -0.0056258100000000, 0.0000000000000000, 0.0013367200000000 ] - [ -0.0056892900000000, -0.0001314700000000, 0.0013901500000000 ] - [ -0.0015015300000000, 0.0006259900000000, -0.0035833300000000 ] - [ -0.0004562000000000, 0.0000525200000000, -0.0029015600000000 ] - [ -0.0004562000000000, -0.0000525200000000, -0.0029015600000000 ] - [ -0.0015015300000000, -0.0006259900000000, -0.0035833300000000 ] - [ -0.0007249100000000, 0.0002517200000000, -0.0026010100000000 ] - [ -0.0004980600000000, 0.0000288000000000, -0.0029049800000000 ] - [ -0.0004980600000000, -0.0000288000000000, -0.0029049800000000 ] - [ -0.0007249100000000, -0.0002517200000000, -0.0026010100000000 ] - [ 0.0004280800000000, 0.0000000000000000, 0.0027390500000000 ] - [ 0.0003677700000000, 0.0000651400000000, 0.0027102400000000 ] - [ 0.0004585000000000, 0.0000000000000000, 0.0028285800000000 ] - [ 0.0003677700000000, -0.0000651400000000, 0.0027102400000000 ] - [ 0.0003488900000000, 0.0000000000000000, 0.0030582300000000 ] - [ 0.0003882700000000, 0.0002653600000000, 0.0031018000000000 ] - [ 0.0004463300000000, 0.0000000000000000, 0.0029514400000000 ] - [ 0.0003882700000000, -0.0002653600000000, 0.0031018000000000 ] - [ 0.0029849400000000, 0.0006470700000000, -0.0026128200000000 ] - [ 0.0033609700000000, 0.0001795600000000, -0.0028919100000000 ] - [ 0.0033609700000000, -0.0001795600000000, -0.0028919100000000 ] - [ 0.0029849400000000, -0.0006470700000000, -0.0026128200000000 ] - [ 0.0035971800000000, -0.0000058900000000, -0.0026346400000000 ] - [ 0.0035722500000000, 0.0000295000000000, -0.0026991800000000 ] - [ 0.0035722500000000, -0.0000295000000000, -0.0026991800000000 ] - [ 0.0035971800000000, 0.0000058900000000, -0.0026346400000000 ] - [ -0.0035622500000000, 0.0000000000000000, 0.0027074400000000 ] - [ -0.0035262600000000, 0.0000775800000000, 0.0027235800000000 ] - [ -0.0034731100000000, 0.0000000000000000, 0.0027999800000000 ] - [ -0.0035262600000000, -0.0000775800000000, 0.0027235800000000 ] - [ -0.0037693200000000, 0.0000000000000000, 0.0025763100000000 ] - [ -0.0038925200000000, 0.0000246200000000, 0.0025882100000000 ] - [ -0.0037308500000000, 0.0000000000000000, 0.0025920300000000 ] - [ -0.0038925200000000, -0.0000246200000000, 0.0025882100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000010600000000, 0.0002486700000000, 0.0000002100000000 ] - [ 0.0001148000000000, -0.0000258800000000, 0.0000793500000000 ] - [ 0.0000009200000000, -0.0002045700000000, 0.0000007200000000 ] - [ -0.0001134000000000, -0.0000261600000000, -0.0000786700000000 ] - [ 0.0000029000000000, 0.0018372800000000, -0.0000058700000000 ] - [ 0.0002748000000000, -0.0001860000000000, -0.0004289500000000 ] - [ 0.0000004200000000, -0.0002284700000000, -0.0000012200000000 ] - [ -0.0002734100000000, -0.0001906000000000, 0.0004248000000000 ] - [ -0.0001913300000000, 0.0008125200000000, 0.0057328900000000 ] - [ 0.0000031300000000, -0.0003384400000000, 0.0071438500000000 ] - [ -0.0001925200000000, -0.0008434900000000, 0.0057327900000000 ] - [ -0.0003868200000000, -0.0003380200000000, 0.0043242100000000 ] - [ -0.0001919000000000, 0.0003203100000000, 0.0057326700000000 ] - [ -0.0002038700000000, -0.0000523400000000, 0.0056145600000000 ] - [ -0.0001925000000000, -0.0001929300000000, 0.0057319400000000 ] - [ -0.0001810600000000, -0.0000536800000000, 0.0058495800000000 ] - [ 0.0039543300000000, 0.0043948300000000, -0.0040481700000000 ] - [ 0.0005657400000000, -0.0015982000000000, -0.0059840400000000 ] - [ -0.0001813400000000, -0.0015942500000000, -0.0054802600000000 ] - [ -0.0033512800000000, 0.0042286000000000, -0.0074381900000000 ] - [ 0.0001530300000000, 0.0000774000000000, -0.0057392800000000 ] - [ 0.0001859600000000, -0.0000759600000000, -0.0057251800000000 ] - [ 0.0001994200000000, -0.0000761700000000, -0.0057382700000000 ] - [ 0.0002322000000000, 0.0000770700000000, -0.0057236100000000 ] - [ -0.0000667500000000, 0.0000838300000000, 0.0001073100000000 ] - [ -0.0001602500000000, -0.0000602700000000, 0.0003265200000000 ] - [ 0.0001587500000000, -0.0000602600000000, -0.0003238100000000 ] - [ 0.0000660900000000, 0.0000837600000000, -0.0001051200000000 ] - [ -0.0002799800000000, 0.0004441800000000, -0.0002173300000000 ] - [ -0.0003796500000000, -0.0005607600000000, -0.0001601300000000 ] - [ 0.0003771300000000, -0.0005609000000000, 0.0001593400000000 ] - [ 0.0002784000000000, 0.0004404800000000, 0.0002158000000000 ] - [ -0.0002340700000000, 0.0002561900000000, 0.0059570700000000 ] - [ -0.0002262100000000, -0.0001878600000000, 0.0057826600000000 ] - [ -0.0001601800000000, -0.0001881500000000, 0.0056797700000000 ] - [ -0.0001536100000000, 0.0002552700000000, 0.0055051600000000 ] - [ -0.0001385500000000, 0.0001201800000000, 0.0056835100000000 ] - [ -0.0001569200000000, -0.0001257600000000, 0.0057268700000000 ] - [ -0.0002293800000000, -0.0001277700000000, 0.0057349900000000 ] - [ -0.0002559600000000, 0.0001097800000000, 0.0057795000000000 ] - [ 0.0001895400000000, 0.0004419900000000, -0.0057321000000000 ] - [ 0.0001261100000000, -0.0000615100000000, -0.0058660500000000 ] - [ 0.0001929400000000, -0.0003681300000000, -0.0057313200000000 ] - [ 0.0002579000000000, -0.0000644800000000, -0.0055985200000000 ] - [ 0.0001924200000000, 0.0000718700000000, -0.0057297600000000 ] - [ 0.0001530500000000, 0.0000254300000000, -0.0057393800000000 ] - [ 0.0001933300000000, -0.0001265900000000, -0.0057305300000000 ] - [ 0.0002316000000000, 0.0000235200000000, -0.0057210100000000 ] - [ 0.0054256900000000, -0.0212028900000000, -0.0013194900000000 ] - [ 0.0059610800000000, 0.0008955000000000, -0.0012552900000000 ] - [ 0.0056649800000000, 0.0004465700000000, -0.0014029800000000 ] - [ 0.0053816200000000, 0.0008565400000000, -0.0015512900000000 ] - [ 0.0056649000000000, -0.0000375600000000, -0.0014035600000000 ] - [ 0.0056838400000000, 0.0000072700000000, -0.0014238100000000 ] - [ 0.0056652100000000, 0.0000325400000000, -0.0014037800000000 ] - [ 0.0056464200000000, 0.0000071500000000, -0.0013834200000000 ] - [ -0.0056876200000000, -0.0002779700000000, 0.0013952500000000 ] - [ -0.0054698000000000, 0.0007384200000000, 0.0009389000000000 ] - [ -0.0058593500000000, 0.0007377800000000, 0.0018661600000000 ] - [ -0.0056427900000000, -0.0002784700000000, 0.0014110100000000 ] - [ -0.0057328300000000, -0.0000649800000000, 0.0014613800000000 ] - [ -0.0057096200000000, 0.0000706300000000, 0.0014694500000000 ] - [ -0.0056210000000000, 0.0000709200000000, 0.0013375900000000 ] - [ -0.0055976700000000, -0.0000646300000000, 0.0013455100000000 ] - [ -0.0004756400000000, -0.0016630900000000, -0.0028791000000000 ] - [ 0.0008120800000000, 0.0035214400000000, -0.0055229400000000 ] - [ -0.0004730300000000, 0.0008111600000000, -0.0028773900000000 ] - [ -0.0017499500000000, 0.0035010600000000, -0.0002446300000000 ] - [ -0.0004736700000000, -0.0000402400000000, -0.0028766300000000 ] - [ -0.0004786800000000, -0.0000045400000000, -0.0028452300000000 ] - [ -0.0004736800000000, 0.0000387900000000, -0.0028762200000000 ] - [ -0.0004686500000000, -0.0000043900000000, -0.0029075100000000 ] - [ 0.0015124400000000, 0.0012231700000000, 0.0008872100000000 ] - [ 0.0004789000000000, 0.0002673600000000, 0.0027505100000000 ] - [ 0.0004684800000000, 0.0002675600000000, 0.0030020400000000 ] - [ -0.0005545300000000, 0.0012102300000000, 0.0048376300000000 ] - [ 0.0005331200000000, -0.0000347200000000, 0.0029143100000000 ] - [ 0.0004874600000000, 0.0000459200000000, 0.0028788500000000 ] - [ 0.0004598500000000, 0.0000462300000000, 0.0028735700000000 ] - [ 0.0004142900000000, -0.0000345800000000, 0.0028375800000000 ] - [ 0.0034735200000000, -0.0002101900000000, -0.0027821700000000 ] - [ 0.0042493700000000, 0.0006724000000000, -0.0021035300000000 ] - [ 0.0034765600000000, 0.0003660800000000, -0.0027804300000000 ] - [ 0.0027051100000000, 0.0006720100000000, -0.0034561900000000 ] - [ 0.0034756400000000, -0.0000832700000000, -0.0027813700000000 ] - [ 0.0034883500000000, -0.0000180400000000, -0.0027825600000000 ] - [ 0.0034758300000000, 0.0001034900000000, -0.0027814500000000 ] - [ 0.0034632400000000, -0.0000181300000000, -0.0027801600000000 ] - [ -0.0035982500000000, -0.0001341000000000, 0.0025280400000000 ] - [ -0.0035990100000000, 0.0001405600000000, 0.0026540100000000 ] - [ -0.0033534700000000, 0.0001407800000000, 0.0029070200000000 ] - [ -0.0033545000000000, -0.0001337700000000, 0.0030318300000000 ] - [ -0.0036549800000000, 0.0000157300000000, 0.0034941100000000 ] - [ -0.0034967200000000, 0.0001141900000000, 0.0028074900000000 ] - [ -0.0034550000000000, 0.0001153700000000, 0.0027548300000000 ] - [ -0.0032978800000000, 0.0000164900000000, 0.0020806400000000 ] - [ 0.0057318700000000, -0.0000564100000000, -0.0014489000000000 ] - [ 0.0058197900000000, 0.0001261100000000, -0.0014371000000000 ] - [ 0.0055113500000000, 0.0001268400000000, -0.0013700500000000 ] - [ 0.0055993100000000, -0.0000557100000000, -0.0013579200000000 ] - [ 0.0057029600000000, -0.0000138000000000, -0.0014372700000000 ] - [ 0.0057771100000000, 0.0000356900000000, -0.0015418300000000 ] - [ 0.0055547400000000, 0.0000365700000000, -0.0012665800000000 ] - [ 0.0056285900000000, -0.0000137300000000, -0.0013708600000000 ] - [ -0.0056649400000000, -0.0001232100000000, 0.0014034100000000 ] - [ -0.0056917700000000, 0.0000117600000000, 0.0014130900000000 ] - [ -0.0056649700000000, 0.0000858000000000, 0.0014034800000000 ] - [ -0.0056382800000000, 0.0000121600000000, 0.0013937900000000 ] - [ -0.0056503900000000, -0.0000302900000000, 0.0013861600000000 ] - [ -0.0057957500000000, 0.0000250000000000, 0.0015545500000000 ] - [ -0.0056656000000000, 0.0000223200000000, 0.0014039800000000 ] - [ -0.0055342600000000, 0.0000262300000000, 0.0012527900000000 ] - [ -0.0011860400000000, 0.0003704000000000, -0.0033307600000000 ] - [ -0.0004978700000000, 0.0000890400000000, -0.0028569400000000 ] - [ -0.0004498000000000, 0.0000896600000000, -0.0028952600000000 ] - [ 0.0002269600000000, 0.0003651300000000, -0.0024312300000000 ] - [ -0.0004730200000000, -0.0000174300000000, -0.0028703800000000 ] - [ -0.0004882500000000, 0.0000252300000000, -0.0028748000000000 ] - [ -0.0004591100000000, 0.0000254100000000, -0.0028777800000000 ] - [ -0.0004721300000000, -0.0000154100000000, -0.0028846100000000 ] - [ 0.0004742100000000, -0.0000949600000000, 0.0028761800000000 ] - [ 0.0004652600000000, 0.0000331200000000, 0.0028604200000000 ] - [ 0.0004737700000000, 0.0000532900000000, 0.0028764100000000 ] - [ 0.0004815400000000, 0.0000338300000000, 0.0028937200000000 ] - [ 0.0004740200000000, -0.0000641200000000, 0.0028757000000000 ] - [ 0.0004861000000000, -0.0000006300000000, 0.0028699400000000 ] - [ 0.0004738000000000, 0.0000576400000000, 0.0028759400000000 ] - [ 0.0004620000000000, 0.0000015600000000, 0.0028809200000000 ] - [ 0.0034032300000000, -0.0001340400000000, -0.0022621400000000 ] - [ 0.0034694400000000, 0.0001288200000000, -0.0027733800000000 ] - [ 0.0034821100000000, 0.0001298700000000, -0.0027880300000000 ] - [ 0.0035423000000000, -0.0001340100000000, -0.0032912000000000 ] - [ 0.0034892700000000, -0.0000758900000000, -0.0027771400000000 ] - [ 0.0034811600000000, 0.0000765400000000, -0.0027786500000000 ] - [ 0.0034698100000000, 0.0000768800000000, -0.0027841200000000 ] - [ 0.0034614800000000, -0.0000759900000000, -0.0027860800000000 ] - [ -0.0034758700000000, -0.0001141300000000, 0.0027809400000000 ] - [ -0.0034915600000000, -0.0000055500000000, 0.0027689800000000 ] - [ -0.0034756600000000, 0.0001126300000000, 0.0027808200000000 ] - [ -0.0034600500000000, -0.0000053300000000, 0.0027929700000000 ] - [ -0.0034747700000000, -0.0002854900000000, 0.0027817500000000 ] - [ -0.0034852200000000, 0.0000025600000000, 0.0027993000000000 ] - [ -0.0034753400000000, 0.0004485200000000, 0.0027814700000000 ] - [ -0.0034662100000000, 0.0000042300000000, 0.0027632200000000 ]- atom: 49 displacement: [ -0.0003655794705154, 0.0000000000000000, 0.0099933153483085 ] forces: - [ -0.0002582800000000, 0.0000000000000000, -0.0002475400000000 ] - [ -0.0001962500000000, 0.0000294600000000, -0.0001955300000000 ] - [ -0.0001634100000000, 0.0000000000000000, -0.0001421200000000 ] - [ -0.0001962500000000, -0.0000294600000000, -0.0001955300000000 ] - [ -0.0033929900000000, 0.0000000000000000, 0.0112361500000000 ] - [ -0.0000644300000000, -0.0006182800000000, 0.0004957800000000 ] - [ -0.0000745600000000, 0.0000000000000000, 0.0002338500000000 ] - [ -0.0000644300000000, 0.0006182800000000, 0.0004957800000000 ] - [ 0.0000415600000000, 0.0000000000000000, 0.0050841400000000 ] - [ 0.0003762800000000, 0.0007865400000000, 0.0050103600000000 ] - [ -0.0003819800000000, 0.0000000000000000, 0.0056634700000000 ] - [ 0.0003762800000000, -0.0007865400000000, 0.0050103600000000 ] - [ -0.0005513500000000, 0.0000000000000000, 0.0055050700000000 ] - [ -0.0003843700000000, -0.0003173700000000, 0.0056296100000000 ] - [ -0.0002288400000000, 0.0000000000000000, 0.0056979000000000 ] - [ -0.0003843700000000, 0.0003173700000000, 0.0056296100000000 ] - [ 0.0011303600000000, 0.0023041700000000, -0.0051191400000000 ] - [ -0.0000205300000000, 0.0003193800000000, -0.0054073300000000 ] - [ -0.0000205300000000, -0.0003193800000000, -0.0054073300000000 ] - [ 0.0011303600000000, -0.0023041700000000, -0.0051191400000000 ] - [ 0.0001592300000000, -0.0000492600000000, -0.0060650300000000 ] - [ 0.0002049200000000, -0.0000509800000000, -0.0058919600000000 ] - [ 0.0002049200000000, 0.0000509800000000, -0.0058919600000000 ] - [ 0.0001592300000000, 0.0000492600000000, -0.0060650300000000 ] - [ 0.0001494200000000, -0.0000403400000000, -0.0003903400000000 ] - [ 0.0001646000000000, -0.0000585100000000, -0.0005071600000000 ] - [ 0.0001646000000000, 0.0000585100000000, -0.0005071600000000 ] - [ 0.0001494200000000, 0.0000403400000000, -0.0003903400000000 ] - [ 0.0002489400000000, -0.0003166000000000, 0.0002649400000000 ] - [ 0.0002841900000000, 0.0000152600000000, 0.0001610400000000 ] - [ 0.0002841900000000, -0.0000152600000000, 0.0001610400000000 ] - [ 0.0002489400000000, 0.0003166000000000, 0.0002649400000000 ] - [ -0.0001636700000000, -0.0000206500000000, 0.0057525700000000 ] - [ -0.0001826800000000, -0.0000066100000000, 0.0057340100000000 ] - [ -0.0001826800000000, 0.0000066100000000, 0.0057340100000000 ] - [ -0.0001636700000000, 0.0000206500000000, 0.0057525700000000 ] - [ 0.0009949500000000, -0.0014338800000000, 0.0056181500000000 ] - [ -0.0001469300000000, -0.0002465100000000, 0.0057676800000000 ] - [ -0.0001469300000000, 0.0002465100000000, 0.0057676800000000 ] - [ 0.0009949500000000, 0.0014338800000000, 0.0056181500000000 ] - [ 0.0004404000000000, 0.0000000000000000, -0.0053918100000000 ] - [ 0.0003799000000000, -0.0002265000000000, -0.0052926400000000 ] - [ 0.0002583300000000, 0.0000000000000000, -0.0055615600000000 ] - [ 0.0003799000000000, 0.0002265000000000, -0.0052926400000000 ] - [ 0.0003686500000000, 0.0000000000000000, -0.0061632300000000 ] - [ 0.0003790200000000, -0.0002843200000000, -0.0060318400000000 ] - [ 0.0001875900000000, 0.0000000000000000, -0.0058826700000000 ] - [ 0.0003790200000000, 0.0002843200000000, -0.0060318400000000 ] - [ 0.0129364000000000, 0.0000000000000000, -0.0268009000000000 ] - [ 0.0060717000000000, -0.0001383600000000, -0.0016251200000000 ] - [ 0.0058793700000000, 0.0000000000000000, -0.0015615900000000 ] - [ 0.0060717000000000, 0.0001383600000000, -0.0016251200000000 ] - [ 0.0056234900000000, 0.0000000000000000, -0.0013292500000000 ] - [ 0.0056158700000000, 0.0000211100000000, -0.0013211700000000 ] - [ 0.0056164800000000, 0.0000000000000000, -0.0013454900000000 ] - [ 0.0056158700000000, -0.0000211100000000, -0.0013211700000000 ] - [ -0.0059517100000000, -0.0000076100000000, 0.0016865100000000 ] - [ -0.0061740600000000, -0.0004688100000000, 0.0018506900000000 ] - [ -0.0061740600000000, 0.0004688100000000, 0.0018506900000000 ] - [ -0.0059517100000000, 0.0000076100000000, 0.0016865100000000 ] - [ -0.0055931900000000, 0.0000606000000000, 0.0013812100000000 ] - [ -0.0055740400000000, 0.0000677600000000, 0.0013678100000000 ] - [ -0.0055740400000000, -0.0000677600000000, 0.0013678100000000 ] - [ -0.0055931900000000, -0.0000606000000000, 0.0013812100000000 ] - [ -0.0008086700000000, 0.0000000000000000, -0.0025781300000000 ] - [ -0.0007753300000000, -0.0010309000000000, -0.0020232800000000 ] - [ -0.0004033700000000, 0.0000000000000000, -0.0028315100000000 ] - [ -0.0007753300000000, 0.0010309000000000, -0.0020232800000000 ] - [ -0.0004622600000000, 0.0000000000000000, -0.0027246000000000 ] - [ -0.0004468200000000, 0.0000380600000000, -0.0027776900000000 ] - [ -0.0004633100000000, 0.0000000000000000, -0.0028379800000000 ] - [ -0.0004468200000000, -0.0000380600000000, -0.0027776900000000 ] - [ -0.0015280300000000, -0.0027386700000000, 0.0055021900000000 ] - [ 0.0004909500000000, -0.0000561400000000, 0.0027877800000000 ] - [ 0.0004909500000000, 0.0000561400000000, 0.0027877800000000 ] - [ -0.0015280300000000, 0.0027386700000000, 0.0055021900000000 ] - [ 0.0005630800000000, 0.0000308600000000, 0.0030164200000000 ] - [ 0.0004641500000000, 0.0000355600000000, 0.0029482700000000 ] - [ 0.0004641500000000, -0.0000355600000000, 0.0029482700000000 ] - [ 0.0005630800000000, -0.0000308600000000, 0.0030164200000000 ] - [ 0.0041506500000000, 0.0000000000000000, -0.0025879100000000 ] - [ 0.0030836100000000, -0.0002189000000000, -0.0032028300000000 ] - [ 0.0033292100000000, 0.0000000000000000, -0.0029156900000000 ] - [ 0.0030836100000000, 0.0002189000000000, -0.0032028300000000 ] - [ 0.0035454800000000, 0.0000000000000000, -0.0026511900000000 ] - [ 0.0035374000000000, 0.0000558600000000, -0.0026788200000000 ] - [ 0.0035226800000000, 0.0000000000000000, -0.0026832800000000 ] - [ 0.0035374000000000, -0.0000558600000000, -0.0026788200000000 ] - [ -0.0032757100000000, -0.0000015000000000, 0.0031191500000000 ] - [ -0.0033121800000000, -0.0000558800000000, 0.0029209000000000 ] - [ -0.0033121800000000, 0.0000558800000000, 0.0029209000000000 ] - [ -0.0032757100000000, 0.0000015000000000, 0.0031191500000000 ] - [ -0.0031068600000000, 0.0008925900000000, 0.0034068300000000 ] - [ -0.0034294600000000, 0.0001009900000000, 0.0027947500000000 ] - [ -0.0034294600000000, -0.0001009900000000, 0.0027947500000000 ] - [ -0.0031068600000000, -0.0008925900000000, 0.0034068300000000 ] - [ 0.0056265600000000, 0.0000478500000000, -0.0014581400000000 ] - [ 0.0055640300000000, 0.0000391600000000, -0.0014495700000000 ] - [ 0.0055640300000000, -0.0000391600000000, -0.0014495700000000 ] - [ 0.0056265600000000, -0.0000478500000000, -0.0014581400000000 ] - [ 0.0054992200000000, 0.0000346300000000, -0.0012283200000000 ] - [ 0.0054446400000000, 0.0001421900000000, -0.0012007700000000 ] - [ 0.0054446400000000, -0.0001421900000000, -0.0012007700000000 ] - [ 0.0054992200000000, -0.0000346300000000, -0.0012283200000000 ] - [ -0.0057063800000000, 0.0000000000000000, 0.0013803800000000 ] - [ -0.0056620200000000, 0.0000105200000000, 0.0014133200000000 ] - [ -0.0056669100000000, 0.0000000000000000, 0.0014107900000000 ] - [ -0.0056620200000000, -0.0000105200000000, 0.0014133200000000 ] - [ -0.0097155500000000, 0.0000000000000000, 0.0065145800000000 ] - [ -0.0056527100000000, 0.0001562000000000, 0.0013369000000000 ] - [ -0.0055973900000000, 0.0000000000000000, 0.0013190700000000 ] - [ -0.0056527100000000, -0.0001562000000000, 0.0013369000000000 ] - [ -0.0001519400000000, -0.0003078000000000, -0.0027658800000000 ] - [ -0.0004464400000000, 0.0000405500000000, -0.0029100300000000 ] - [ -0.0004464400000000, -0.0000405500000000, -0.0029100300000000 ] - [ -0.0001519400000000, 0.0003078000000000, -0.0027658800000000 ] - [ -0.0007637900000000, 0.0002856600000000, -0.0025742100000000 ] - [ -0.0004897600000000, 0.0000347600000000, -0.0028632800000000 ] - [ -0.0004897600000000, -0.0000347600000000, -0.0028632800000000 ] - [ -0.0007637900000000, -0.0002856600000000, -0.0025742100000000 ] - [ 0.0004065800000000, 0.0000000000000000, 0.0027562200000000 ] - [ 0.0005001800000000, -0.0000249500000000, 0.0027414900000000 ] - [ 0.0004520500000000, 0.0000000000000000, 0.0028063800000000 ] - [ 0.0005001800000000, 0.0000249500000000, 0.0027414900000000 ] - [ 0.0003566800000000, 0.0000000000000000, 0.0030817500000000 ] - [ 0.0003724600000000, 0.0003049200000000, 0.0031484900000000 ] - [ 0.0004486100000000, 0.0000000000000000, 0.0029946600000000 ] - [ 0.0003724600000000, -0.0003049200000000, 0.0031484900000000 ] - [ 0.0030341800000000, 0.0008332100000000, -0.0033142100000000 ] - [ 0.0033751200000000, 0.0001695900000000, -0.0028940000000000 ] - [ 0.0033751200000000, -0.0001695900000000, -0.0028940000000000 ] - [ 0.0030341800000000, -0.0008332100000000, -0.0033142100000000 ] - [ 0.0036241100000000, -0.0000027300000000, -0.0026085800000000 ] - [ 0.0036014300000000, 0.0000321700000000, -0.0026632200000000 ] - [ 0.0036014300000000, -0.0000321700000000, -0.0026632200000000 ] - [ 0.0036241100000000, 0.0000027300000000, -0.0026085800000000 ] - [ -0.0034839900000000, 0.0000000000000000, 0.0027911800000000 ] - [ -0.0034730200000000, 0.0000225500000000, 0.0027809400000000 ] - [ -0.0034914900000000, 0.0000000000000000, 0.0028289900000000 ] - [ -0.0034730200000000, -0.0000225500000000, 0.0027809400000000 ] - [ -0.0037441800000000, 0.0000000000000000, 0.0026124600000000 ] - [ -0.0036418700000000, 0.0001857700000000, 0.0026561000000000 ] - [ -0.0036346800000000, 0.0000000000000000, 0.0026518200000000 ] - [ -0.0036418700000000, -0.0001857700000000, 0.0026561000000000 ]- atom: 49 displacement: [ 0.0003655794705154, 0.0000000000000000, -0.0099933153483085 ] forces: - [ 0.0002588400000000, 0.0000000000000000, 0.0002448300000000 ] - [ 0.0001961500000000, -0.0000296600000000, 0.0001939800000000 ] - [ 0.0001633100000000, 0.0000000000000000, 0.0001415800000000 ] - [ 0.0001961500000000, 0.0000296600000000, 0.0001939800000000 ] - [ 0.0031666300000000, 0.0000000000000000, -0.0107807900000000 ] - [ 0.0000601100000000, 0.0006145200000000, -0.0004909300000000 ] - [ 0.0000735300000000, 0.0000000000000000, -0.0002311200000000 ] - [ 0.0000601100000000, -0.0006145200000000, -0.0004909300000000 ] - [ -0.0004280400000000, 0.0000000000000000, 0.0063729000000000 ] - [ -0.0007790500000000, -0.0007964300000000, 0.0064424200000000 ] - [ -0.0000039600000000, 0.0000000000000000, 0.0057959100000000 ] - [ -0.0007790500000000, 0.0007964300000000, 0.0064424200000000 ] - [ 0.0001619800000000, 0.0000000000000000, 0.0059559000000000 ] - [ -0.0000052900000000, 0.0003148100000000, 0.0058308900000000 ] - [ -0.0001591200000000, 0.0000000000000000, 0.0057618400000000 ] - [ -0.0000052900000000, -0.0003148100000000, 0.0058308900000000 ] - [ -0.0007476600000000, -0.0022977000000000, -0.0063649000000000 ] - [ 0.0004043100000000, -0.0003127100000000, -0.0060524100000000 ] - [ 0.0004043100000000, 0.0003127100000000, -0.0060524100000000 ] - [ -0.0007476600000000, 0.0022977000000000, -0.0063649000000000 ] - [ 0.0002272800000000, 0.0000492500000000, -0.0053970900000000 ] - [ 0.0001823000000000, 0.0000504200000000, -0.0055694600000000 ] - [ 0.0001823000000000, -0.0000504200000000, -0.0055694600000000 ] - [ 0.0002272800000000, -0.0000492500000000, -0.0053970900000000 ] - [ -0.0001485700000000, 0.0000406400000000, 0.0003880400000000 ] - [ -0.0001642700000000, 0.0000586800000000, 0.0005050600000000 ] - [ -0.0001642700000000, -0.0000586800000000, 0.0005050600000000 ] - [ -0.0001485700000000, -0.0000406400000000, 0.0003880400000000 ] - [ -0.0002426700000000, 0.0003171800000000, -0.0002612100000000 ] - [ -0.0002794600000000, -0.0000147600000000, -0.0001582300000000 ] - [ -0.0002794600000000, 0.0000147600000000, -0.0001582300000000 ] - [ -0.0002426700000000, -0.0003171800000000, -0.0002612100000000 ] - [ -0.0002234700000000, 0.0000208200000000, 0.0057078100000000 ] - [ -0.0002042700000000, 0.0000067900000000, 0.0057268200000000 ] - [ -0.0002042700000000, -0.0000067900000000, 0.0057268200000000 ] - [ -0.0002234700000000, -0.0000208200000000, 0.0057078100000000 ] - [ -0.0013700300000000, 0.0014193400000000, 0.0058418500000000 ] - [ -0.0002390500000000, 0.0002447100000000, 0.0056941500000000 ] - [ -0.0002390500000000, -0.0002447100000000, 0.0056941500000000 ] - [ -0.0013700300000000, -0.0014193400000000, 0.0058418500000000 ] - [ -0.0000517400000000, 0.0000000000000000, -0.0060652200000000 ] - [ 0.0000094900000000, 0.0002244500000000, -0.0061635600000000 ] - [ 0.0001295700000000, 0.0000000000000000, -0.0058995900000000 ] - [ 0.0000094900000000, -0.0002244500000000, -0.0061635600000000 ] - [ 0.0000193000000000, 0.0000000000000000, -0.0053005900000000 ] - [ 0.0000093700000000, 0.0002816500000000, -0.0054305900000000 ] - [ 0.0001992100000000, 0.0000000000000000, -0.0055776800000000 ] - [ 0.0000093700000000, -0.0002816500000000, -0.0054305900000000 ] - [ -0.0013729100000000, 0.0000000000000000, 0.0235793500000000 ] - [ 0.0052609900000000, 0.0001361400000000, -0.0011842500000000 ] - [ 0.0054530500000000, 0.0000000000000000, -0.0012463200000000 ] - [ 0.0052609900000000, -0.0001361400000000, -0.0011842500000000 ] - [ 0.0057064300000000, 0.0000000000000000, -0.0014767900000000 ] - [ 0.0057140600000000, -0.0000207500000000, -0.0014850800000000 ] - [ 0.0057132500000000, 0.0000000000000000, -0.0014609700000000 ] - [ 0.0057140600000000, 0.0000207500000000, -0.0014850800000000 ] - [ -0.0053786100000000, 0.0000065500000000, 0.0011210000000000 ] - [ -0.0051521500000000, 0.0004721000000000, 0.0009575400000000 ] - [ -0.0051521500000000, -0.0004721000000000, 0.0009575400000000 ] - [ -0.0053786100000000, -0.0000065500000000, 0.0011210000000000 ] - [ -0.0057356700000000, -0.0000600900000000, 0.0014252500000000 ] - [ -0.0057550200000000, -0.0000671700000000, 0.0014381200000000 ] - [ -0.0057550200000000, 0.0000671700000000, 0.0014381200000000 ] - [ -0.0057356700000000, 0.0000600900000000, 0.0014252500000000 ] - [ -0.0001246600000000, 0.0000000000000000, -0.0031759200000000 ] - [ -0.0001812000000000, 0.0010086600000000, -0.0037087900000000 ] - [ -0.0005447000000000, 0.0000000000000000, -0.0029171900000000 ] - [ -0.0001812000000000, -0.0010086600000000, -0.0037087900000000 ] - [ -0.0004848800000000, 0.0000000000000000, -0.0030279500000000 ] - [ -0.0005000100000000, -0.0000377700000000, -0.0029737600000000 ] - [ -0.0004839300000000, 0.0000000000000000, -0.0029143500000000 ] - [ -0.0005000100000000, 0.0000377700000000, -0.0029737600000000 ] - [ 0.0025110400000000, 0.0028027700000000, 0.0001888300000000 ] - [ 0.0004568600000000, 0.0000555800000000, 0.0029657700000000 ] - [ 0.0004568600000000, -0.0000555800000000, 0.0029657700000000 ] - [ 0.0025110400000000, -0.0028027700000000, 0.0001888300000000 ] - [ 0.0003848400000000, -0.0000307500000000, 0.0027359800000000 ] - [ 0.0004830500000000, -0.0000351900000000, 0.0028039700000000 ] - [ 0.0004830500000000, 0.0000351900000000, 0.0028039700000000 ] - [ 0.0003848400000000, 0.0000307500000000, 0.0027359800000000 ] - [ 0.0028019500000000, 0.0000000000000000, -0.0029764500000000 ] - [ 0.0038622800000000, 0.0002153600000000, -0.0023648200000000 ] - [ 0.0036206400000000, 0.0000000000000000, -0.0026472600000000 ] - [ 0.0038622800000000, -0.0002153600000000, -0.0023648200000000 ] - [ 0.0034067000000000, 0.0000000000000000, -0.0029103000000000 ] - [ 0.0034145700000000, -0.0000558800000000, -0.0028826300000000 ] - [ 0.0034292200000000, 0.0000000000000000, -0.0028782000000000 ] - [ 0.0034145700000000, 0.0000558800000000, -0.0028826300000000 ] - [ -0.0036755900000000, 0.0000017900000000, 0.0024424600000000 ] - [ -0.0036389500000000, 0.0000558800000000, 0.0026419000000000 ] - [ -0.0036389500000000, -0.0000558800000000, 0.0026419000000000 ] - [ -0.0036755900000000, -0.0000017900000000, 0.0024424600000000 ] - [ -0.0038403300000000, -0.0008790900000000, 0.0021745200000000 ] - [ -0.0035214500000000, -0.0001000900000000, 0.0027673600000000 ] - [ -0.0035214500000000, 0.0001000900000000, 0.0027673600000000 ] - [ -0.0038403300000000, 0.0008790900000000, 0.0021745200000000 ] - [ 0.0057026400000000, -0.0000478200000000, -0.0013489000000000 ] - [ 0.0057650200000000, -0.0000390600000000, -0.0013566900000000 ] - [ 0.0057650200000000, 0.0000390600000000, -0.0013566900000000 ] - [ 0.0057026400000000, 0.0000478200000000, -0.0013489000000000 ] - [ 0.0058300300000000, -0.0000343700000000, -0.0015769600000000 ] - [ 0.0058839800000000, -0.0001407300000000, -0.0016045600000000 ] - [ 0.0058839800000000, 0.0001407300000000, -0.0016045600000000 ] - [ 0.0058300300000000, 0.0000343700000000, -0.0015769600000000 ] - [ -0.0056228100000000, 0.0000000000000000, 0.0014279700000000 ] - [ -0.0056684600000000, -0.0000107400000000, 0.0013939600000000 ] - [ -0.0056635100000000, 0.0000000000000000, 0.0013963400000000 ] - [ -0.0056684600000000, 0.0000107400000000, 0.0013939600000000 ] - [ -0.0016585900000000, 0.0000000000000000, -0.0036507800000000 ] - [ -0.0056764200000000, -0.0001549800000000, 0.0014688500000000 ] - [ -0.0057323900000000, 0.0000000000000000, 0.0014867200000000 ] - [ -0.0056764200000000, 0.0001549800000000, 0.0014688500000000 ] - [ -0.0007979400000000, 0.0003104000000000, -0.0029847900000000 ] - [ -0.0005008700000000, -0.0000400800000000, -0.0028415500000000 ] - [ -0.0005008700000000, 0.0000400800000000, -0.0028415500000000 ] - [ -0.0007979400000000, -0.0003104000000000, -0.0029847900000000 ] - [ -0.0001858300000000, -0.0002832800000000, -0.0031759900000000 ] - [ -0.0004577900000000, -0.0000343800000000, -0.0028895300000000 ] - [ -0.0004577900000000, 0.0000343800000000, -0.0028895300000000 ] - [ -0.0001858300000000, 0.0002832800000000, -0.0031759900000000 ] - [ 0.0005409600000000, 0.0000000000000000, 0.0029949400000000 ] - [ 0.0004464300000000, 0.0000245400000000, 0.0030097000000000 ] - [ 0.0004952100000000, 0.0000000000000000, 0.0029460200000000 ] - [ 0.0004464300000000, -0.0000245400000000, 0.0030097000000000 ] - [ 0.0005888500000000, 0.0000000000000000, 0.0026719800000000 ] - [ 0.0005738500000000, -0.0003019100000000, 0.0026058000000000 ] - [ 0.0004984700000000, 0.0000000000000000, 0.0027579000000000 ] - [ 0.0005738500000000, 0.0003019100000000, 0.0026058000000000 ] - [ 0.0039095200000000, -0.0008207700000000, -0.0022490500000000 ] - [ 0.0035758000000000, -0.0001685700000000, -0.0026684100000000 ] - [ 0.0035758000000000, 0.0001685700000000, -0.0026684100000000 ] - [ 0.0039095200000000, 0.0008207700000000, -0.0022490500000000 ] - [ 0.0033281300000000, 0.0000028200000000, -0.0029522000000000 ] - [ 0.0033506000000000, -0.0000320600000000, -0.0028983400000000 ] - [ 0.0033506000000000, 0.0000320600000000, -0.0028983400000000 ] - [ 0.0033281300000000, -0.0000028200000000, -0.0029522000000000 ] - [ -0.0034672600000000, 0.0000000000000000, 0.0027712200000000 ] - [ -0.0034782900000000, -0.0000230600000000, 0.0027813700000000 ] - [ -0.0034592800000000, 0.0000000000000000, 0.0027333500000000 ] - [ -0.0034782900000000, 0.0000230600000000, 0.0027813700000000 ] - [ -0.0032101100000000, 0.0000000000000000, 0.0029478800000000 ] - [ -0.0033139500000000, -0.0001850100000000, 0.0029027300000000 ] - [ -0.0033199200000000, 0.0000000000000000, 0.0029079600000000 ] - [ -0.0033139500000000, 0.0001850100000000, 0.0029027300000000 ]- atom: 65 displacement: [ 0.0099998460137362, 0.0000000000000000, -0.0000554950589234 ] forces: - [ -0.0002130600000000, 0.0000000000000000, -0.0000933300000000 ] - [ -0.0001446100000000, 0.0001904800000000, -0.0000978900000000 ] - [ 0.0000569500000000, 0.0000000000000000, 0.0000354400000000 ] - [ -0.0001446100000000, -0.0001904800000000, -0.0000978900000000 ] - [ -0.0001180500000000, 0.0000000000000000, 0.0001818100000000 ] - [ -0.0001931700000000, -0.0000608500000000, 0.0004648000000000 ] - [ -0.0000272200000000, 0.0000000000000000, 0.0000317500000000 ] - [ -0.0001931700000000, 0.0000608500000000, 0.0004648000000000 ] - [ 0.0071898000000000, 0.0000000000000000, 0.0165510400000000 ] - [ 0.0004972700000000, -0.0000944000000000, 0.0056090300000000 ] - [ -0.0001183300000000, 0.0000000000000000, 0.0056699900000000 ] - [ 0.0004972700000000, 0.0000944000000000, 0.0056090300000000 ] - [ -0.0000180200000000, 0.0000000000000000, 0.0055823500000000 ] - [ -0.0001394700000000, -0.0000599600000000, 0.0058012100000000 ] - [ -0.0001932400000000, 0.0000000000000000, 0.0057740600000000 ] - [ -0.0001394700000000, 0.0000599600000000, 0.0058012100000000 ] - [ 0.0063464100000000, -0.0049401200000000, -0.0100330100000000 ] - [ 0.0006574300000000, 0.0001899700000000, -0.0060154300000000 ] - [ 0.0006574300000000, -0.0001899700000000, -0.0060154300000000 ] - [ 0.0063464100000000, 0.0049401200000000, -0.0100330100000000 ] - [ 0.0002800100000000, -0.0000158600000000, -0.0057187300000000 ] - [ 0.0002399400000000, -0.0000269800000000, -0.0056942400000000 ] - [ 0.0002399400000000, 0.0000269800000000, -0.0056942400000000 ] - [ 0.0002800100000000, 0.0000158600000000, -0.0057187300000000 ] - [ -0.0003161600000000, 0.0001378000000000, 0.0006660000000000 ] - [ -0.0000220300000000, -0.0000901800000000, 0.0000000500000000 ] - [ -0.0000220300000000, 0.0000901800000000, 0.0000000500000000 ] - [ -0.0003161600000000, -0.0001378000000000, 0.0006660000000000 ] - [ -0.0002603200000000, -0.0005814100000000, -0.0001627000000000 ] - [ 0.0001709000000000, 0.0000583800000000, 0.0000205900000000 ] - [ 0.0001709000000000, -0.0000583800000000, 0.0000205900000000 ] - [ -0.0002603200000000, 0.0005814100000000, -0.0001627000000000 ] - [ -0.0003949500000000, -0.0002256300000000, 0.0057339200000000 ] - [ -0.0002732200000000, 0.0000123800000000, 0.0057110100000000 ] - [ -0.0002732200000000, -0.0000123800000000, 0.0057110100000000 ] - [ -0.0003949500000000, 0.0002256300000000, 0.0057339200000000 ] - [ -0.0002905000000000, -0.0000193200000000, 0.0057551300000000 ] - [ -0.0002280600000000, -0.0000478100000000, 0.0057557100000000 ] - [ -0.0002280600000000, 0.0000478100000000, 0.0057557100000000 ] - [ -0.0002905000000000, 0.0000193200000000, 0.0057551300000000 ] - [ -0.0000451200000000, 0.0000000000000000, -0.0057007700000000 ] - [ -0.0000641500000000, -0.0002885400000000, -0.0055795100000000 ] - [ 0.0001738700000000, 0.0000000000000000, -0.0057392800000000 ] - [ -0.0000641500000000, 0.0002885400000000, -0.0055795100000000 ] - [ 0.0000141600000000, 0.0000000000000000, -0.0057254800000000 ] - [ 0.0000842200000000, -0.0000984600000000, -0.0057348000000000 ] - [ 0.0001477400000000, 0.0000000000000000, -0.0057748600000000 ] - [ 0.0000842200000000, 0.0000984600000000, -0.0057348000000000 ] - [ 0.0061240700000000, 0.0000000000000000, -0.0017215100000000 ] - [ 0.0068532700000000, -0.0012993300000000, -0.0016631300000000 ] - [ 0.0055870100000000, 0.0000000000000000, -0.0013359200000000 ] - [ 0.0068532700000000, 0.0012993300000000, -0.0016631300000000 ] - [ 0.0056327300000000, 0.0000000000000000, -0.0013939000000000 ] - [ 0.0056326100000000, 0.0000051600000000, -0.0013783900000000 ] - [ 0.0056434700000000, 0.0000000000000000, -0.0013941700000000 ] - [ 0.0056326100000000, -0.0000051600000000, -0.0013783900000000 ] - [ -0.0054685300000000, 0.0010452100000000, -0.0006271300000000 ] - [ -0.0057402500000000, 0.0000055800000000, 0.0014187300000000 ] - [ -0.0057402500000000, -0.0000055800000000, 0.0014187300000000 ] - [ -0.0054685300000000, -0.0010452100000000, -0.0006271300000000 ] - [ -0.0057051100000000, 0.0000594900000000, 0.0014910600000000 ] - [ -0.0056504800000000, 0.0000137800000000, 0.0013942300000000 ] - [ -0.0056504800000000, -0.0000137800000000, 0.0013942300000000 ] - [ -0.0057051100000000, -0.0000594900000000, 0.0014910600000000 ] - [ -0.0318593700000000, 0.0000000000000000, -0.0063053400000000 ] - [ -0.0009065200000000, 0.0002795800000000, -0.0026382300000000 ] - [ -0.0005904000000000, 0.0000000000000000, -0.0027481200000000 ] - [ -0.0009065200000000, -0.0002795800000000, -0.0026382300000000 ] - [ -0.0004849500000000, 0.0000000000000000, -0.0028451300000000 ] - [ -0.0005034800000000, 0.0000162100000000, -0.0028993600000000 ] - [ -0.0004771300000000, 0.0000000000000000, -0.0028960700000000 ] - [ -0.0005034800000000, -0.0000162100000000, -0.0028993600000000 ] - [ 0.0032753100000000, -0.0027652100000000, 0.0043778300000000 ] - [ 0.0004100700000000, 0.0000429100000000, 0.0029535600000000 ] - [ 0.0004100700000000, -0.0000429100000000, 0.0029535600000000 ] - [ 0.0032753100000000, 0.0027652100000000, 0.0043778300000000 ] - [ 0.0004479100000000, 0.0000299100000000, 0.0028651800000000 ] - [ 0.0004642600000000, 0.0000104300000000, 0.0028567500000000 ] - [ 0.0004642600000000, -0.0000104300000000, 0.0028567500000000 ] - [ 0.0004479100000000, -0.0000299100000000, 0.0028651800000000 ] - [ 0.0038213600000000, 0.0000000000000000, -0.0012750400000000 ] - [ 0.0031262000000000, -0.0002572500000000, -0.0030683400000000 ] - [ 0.0034501500000000, 0.0000000000000000, -0.0027941100000000 ] - [ 0.0031262000000000, 0.0002572500000000, -0.0030683400000000 ] - [ 0.0033875800000000, 0.0000000000000000, -0.0028010200000000 ] - [ 0.0034271000000000, 0.0000816600000000, -0.0028514300000000 ] - [ 0.0034560200000000, 0.0000000000000000, -0.0027980500000000 ] - [ 0.0034271000000000, -0.0000816600000000, -0.0028514300000000 ] - [ -0.0030839300000000, -0.0004082300000000, 0.0030872500000000 ] - [ -0.0035060800000000, 0.0000081200000000, 0.0027622800000000 ] - [ -0.0035060800000000, -0.0000081200000000, 0.0027622800000000 ] - [ -0.0030839300000000, 0.0004082300000000, 0.0030872500000000 ] - [ -0.0035200000000000, 0.0000461400000000, 0.0026928900000000 ] - [ -0.0034789600000000, 0.0000001100000000, 0.0027580600000000 ] - [ -0.0034789600000000, -0.0000001100000000, 0.0027580600000000 ] - [ -0.0035200000000000, -0.0000461400000000, 0.0026928900000000 ] - [ 0.0066912200000000, 0.0007136800000000, -0.0010374700000000 ] - [ 0.0056470400000000, 0.0000242100000000, -0.0013762500000000 ] - [ 0.0056470400000000, -0.0000242100000000, -0.0013762500000000 ] - [ 0.0066912200000000, -0.0007136800000000, -0.0010374700000000 ] - [ 0.0059170600000000, 0.0000006300000000, -0.0016854000000000 ] - [ 0.0056892300000000, 0.0000147300000000, -0.0014184300000000 ] - [ 0.0056892300000000, -0.0000147300000000, -0.0014184300000000 ] - [ 0.0059170600000000, -0.0000006300000000, -0.0016854000000000 ] - [ -0.0056193100000000, 0.0000000000000000, 0.0013379400000000 ] - [ -0.0055597600000000, -0.0000075000000000, 0.0014344300000000 ] - [ -0.0056500300000000, 0.0000000000000000, 0.0013824000000000 ] - [ -0.0055597600000000, 0.0000075000000000, 0.0014344300000000 ] - [ -0.0055402800000000, 0.0000000000000000, 0.0012909200000000 ] - [ -0.0055786500000000, 0.0000122100000000, 0.0013039200000000 ] - [ -0.0056378600000000, 0.0000000000000000, 0.0013788000000000 ] - [ -0.0055786500000000, -0.0000122100000000, 0.0013039200000000 ] - [ -0.0003684200000000, 0.0000598200000000, -0.0028334700000000 ] - [ -0.0004297500000000, 0.0001041400000000, -0.0029470200000000 ] - [ -0.0004297500000000, -0.0001041400000000, -0.0029470200000000 ] - [ -0.0003684200000000, -0.0000598200000000, -0.0028334700000000 ] - [ -0.0004413200000000, 0.0000099400000000, -0.0029123000000000 ] - [ -0.0004569600000000, 0.0000169500000000, -0.0028990600000000 ] - [ -0.0004569600000000, -0.0000169500000000, -0.0028990600000000 ] - [ -0.0004413200000000, -0.0000099400000000, -0.0029123000000000 ] - [ 0.0013991900000000, 0.0000000000000000, 0.0023179400000000 ] - [ 0.0004997400000000, -0.0000069000000000, 0.0028821900000000 ] - [ 0.0005113600000000, 0.0000000000000000, 0.0028922100000000 ] - [ 0.0004997400000000, 0.0000069000000000, 0.0028821900000000 ] - [ 0.0005403700000000, 0.0000000000000000, 0.0028353000000000 ] - [ 0.0005069000000000, 0.0000211100000000, 0.0028529000000000 ] - [ 0.0004646600000000, 0.0000000000000000, 0.0028977300000000 ] - [ 0.0005069000000000, -0.0000211100000000, 0.0028529000000000 ] - [ 0.0035454400000000, 0.0000296700000000, -0.0027402300000000 ] - [ 0.0035243200000000, 0.0000219000000000, -0.0027846300000000 ] - [ 0.0035243200000000, -0.0000219000000000, -0.0027846300000000 ] - [ 0.0035454400000000, -0.0000296700000000, -0.0027402300000000 ] - [ 0.0035476100000000, 0.0000014000000000, -0.0027434800000000 ] - [ 0.0035547100000000, -0.0001200500000000, -0.0027126200000000 ] - [ 0.0035547100000000, 0.0001200500000000, -0.0027126200000000 ] - [ 0.0035476100000000, -0.0000014000000000, -0.0027434800000000 ] - [ -0.0033992100000000, 0.0000000000000000, 0.0028498200000000 ] - [ -0.0034517200000000, 0.0000575700000000, 0.0027852600000000 ] - [ -0.0034233800000000, 0.0000000000000000, 0.0028032600000000 ] - [ -0.0034517200000000, -0.0000575700000000, 0.0027852600000000 ] - [ -0.0034681300000000, 0.0000000000000000, 0.0027847600000000 ] - [ -0.0034420800000000, 0.0001731400000000, 0.0028360000000000 ] - [ -0.0035524400000000, 0.0000000000000000, 0.0027100000000000 ] - [ -0.0034420800000000, -0.0001731400000000, 0.0028360000000000 ]- atom: 65 displacement: [ -0.0099998460137362, 0.0000000000000000, 0.0000554950589234 ] forces: - [ 0.0002098100000000, 0.0000000000000000, 0.0000927100000000 ] - [ 0.0001418300000000, -0.0001879700000000, 0.0000981100000000 ] - [ -0.0000563000000000, 0.0000000000000000, -0.0000340700000000 ] - [ 0.0001418300000000, 0.0001879700000000, 0.0000981100000000 ] - [ 0.0001151700000000, 0.0000000000000000, -0.0001827200000000 ] - [ 0.0001908600000000, 0.0000599600000000, -0.0004615100000000 ] - [ 0.0000259700000000, 0.0000000000000000, -0.0000306400000000 ] - [ 0.0001908600000000, -0.0000599600000000, -0.0004615100000000 ] - [ -0.0075762700000000, 0.0000000000000000, -0.0052689600000000 ] - [ -0.0008807100000000, 0.0000973400000000, 0.0058475300000000 ] - [ -0.0002683300000000, 0.0000000000000000, 0.0057898400000000 ] - [ -0.0008807100000000, -0.0000973400000000, 0.0058475300000000 ] - [ -0.0003673400000000, 0.0000000000000000, 0.0058759600000000 ] - [ -0.0002467600000000, 0.0000596500000000, 0.0056582900000000 ] - [ -0.0001932400000000, 0.0000000000000000, 0.0056851000000000 ] - [ -0.0002467600000000, -0.0000596500000000, 0.0056582900000000 ] - [ -0.0060269500000000, 0.0050952600000000, -0.0013194500000000 ] - [ -0.0002682300000000, -0.0001880200000000, -0.0054445700000000 ] - [ -0.0002682300000000, 0.0001880200000000, -0.0054445700000000 ] - [ -0.0060269500000000, -0.0050952600000000, -0.0013194500000000 ] - [ 0.0001068000000000, 0.0000158400000000, -0.0057422000000000 ] - [ 0.0001468900000000, 0.0000269000000000, -0.0057653800000000 ] - [ 0.0001468900000000, -0.0000269000000000, -0.0057653800000000 ] - [ 0.0001068000000000, -0.0000158400000000, -0.0057422000000000 ] - [ 0.0003151600000000, -0.0001365500000000, -0.0006631500000000 ] - [ 0.0000222200000000, 0.0000896100000000, -0.0000008800000000 ] - [ 0.0000222200000000, -0.0000896100000000, -0.0000008800000000 ] - [ 0.0003151600000000, 0.0001365500000000, -0.0006631500000000 ] - [ 0.0002608100000000, 0.0005797400000000, 0.0001587000000000 ] - [ -0.0001696000000000, -0.0000589000000000, -0.0000208400000000 ] - [ -0.0001696000000000, 0.0000589000000000, -0.0000208400000000 ] - [ 0.0002608100000000, -0.0005797400000000, 0.0001587000000000 ] - [ 0.0000063700000000, 0.0002201400000000, 0.0057279000000000 ] - [ -0.0001127500000000, -0.0000131200000000, 0.0057495900000000 ] - [ -0.0001127500000000, 0.0000131200000000, 0.0057495900000000 ] - [ 0.0000063700000000, -0.0002201400000000, 0.0057279000000000 ] - [ -0.0000962400000000, 0.0000187600000000, 0.0057042100000000 ] - [ -0.0001586100000000, 0.0000475800000000, 0.0057034700000000 ] - [ -0.0001586100000000, -0.0000475800000000, 0.0057034700000000 ] - [ -0.0000962400000000, -0.0000187600000000, 0.0057042100000000 ] - [ 0.0004290700000000, 0.0000000000000000, -0.0057573500000000 ] - [ 0.0004468400000000, 0.0002820800000000, -0.0058763500000000 ] - [ 0.0002133100000000, 0.0000000000000000, -0.0057203200000000 ] - [ 0.0004468400000000, -0.0002820800000000, -0.0058763500000000 ] - [ 0.0003715000000000, 0.0000000000000000, -0.0057344000000000 ] - [ 0.0003017700000000, 0.0000978000000000, -0.0057252500000000 ] - [ 0.0002385200000000, 0.0000000000000000, -0.0056851300000000 ] - [ 0.0003017700000000, -0.0000978000000000, -0.0057252500000000 ] - [ 0.0051765100000000, 0.0000000000000000, -0.0010682300000000 ] - [ 0.0044801000000000, 0.0012922300000000, -0.0011459700000000 ] - [ 0.0057440600000000, 0.0000000000000000, -0.0014709600000000 ] - [ 0.0044801000000000, -0.0012922300000000, -0.0011459700000000 ] - [ 0.0056969000000000, 0.0000000000000000, -0.0014123200000000 ] - [ 0.0056972000000000, -0.0000050100000000, -0.0014279800000000 ] - [ 0.0056865200000000, 0.0000000000000000, -0.0014125100000000 ] - [ 0.0056972000000000, 0.0000050100000000, -0.0014279800000000 ] - [ -0.0058689900000000, -0.0010434000000000, 0.0034288000000000 ] - [ -0.0055909800000000, -0.0000062600000000, 0.0013886200000000 ] - [ -0.0055909800000000, 0.0000062600000000, 0.0013886200000000 ] - [ -0.0058689900000000, 0.0010434000000000, 0.0034288000000000 ] - [ -0.0056253300000000, -0.0000589900000000, 0.0013169500000000 ] - [ -0.0056796300000000, -0.0000137100000000, 0.0014124000000000 ] - [ -0.0056796300000000, 0.0000137100000000, 0.0014124000000000 ] - [ -0.0056253300000000, 0.0000589900000000, 0.0013169500000000 ] - [ 0.0311088100000000, 0.0000000000000000, 0.0005622700000000 ] - [ -0.0000402700000000, -0.0002816300000000, -0.0031137100000000 ] - [ -0.0003560900000000, 0.0000000000000000, -0.0030030500000000 ] - [ -0.0000402700000000, 0.0002816300000000, -0.0031137100000000 ] - [ -0.0004620700000000, 0.0000000000000000, -0.0029062900000000 ] - [ -0.0004434100000000, -0.0000161500000000, -0.0028521200000000 ] - [ -0.0004697400000000, 0.0000000000000000, -0.0028555300000000 ] - [ -0.0004434100000000, 0.0000161500000000, -0.0028521200000000 ] - [ -0.0023804000000000, 0.0028168400000000, 0.0013429200000000 ] - [ 0.0005366100000000, -0.0000428300000000, 0.0027985900000000 ] - [ 0.0005366100000000, 0.0000428300000000, 0.0027985900000000 ] - [ -0.0023804000000000, -0.0028168400000000, 0.0013429200000000 ] - [ 0.0004987000000000, -0.0000296700000000, 0.0028867900000000 ] - [ 0.0004824300000000, -0.0000103600000000, 0.0028951100000000 ] - [ 0.0004824300000000, 0.0000103600000000, 0.0028951100000000 ] - [ 0.0004987000000000, 0.0000296700000000, 0.0028867900000000 ] - [ 0.0031242400000000, 0.0000000000000000, -0.0042936400000000 ] - [ 0.0038239900000000, 0.0002566900000000, -0.0024950900000000 ] - [ 0.0035008100000000, 0.0000000000000000, -0.0027678300000000 ] - [ 0.0038239900000000, -0.0002566900000000, -0.0024950900000000 ] - [ 0.0035630400000000, 0.0000000000000000, -0.0027606300000000 ] - [ 0.0035241600000000, -0.0000811200000000, -0.0027109600000000 ] - [ 0.0034953800000000, 0.0000000000000000, -0.0027640000000000 ] - [ 0.0035241600000000, 0.0000811200000000, -0.0027109600000000 ] - [ -0.0038625300000000, 0.0004032900000000, 0.0024802800000000 ] - [ -0.0034451300000000, -0.0000084000000000, 0.0027994800000000 ] - [ -0.0034451300000000, 0.0000084000000000, 0.0027994800000000 ] - [ -0.0038625300000000, -0.0004032900000000, 0.0024802800000000 ] - [ -0.0034312200000000, -0.0000453600000000, 0.0028686200000000 ] - [ -0.0034721400000000, -0.0000001300000000, 0.0028039200000000 ] - [ -0.0034721400000000, 0.0000001300000000, 0.0028039200000000 ] - [ -0.0034312200000000, 0.0000453600000000, 0.0028686200000000 ] - [ 0.0046615300000000, -0.0006944800000000, -0.0017570700000000 ] - [ 0.0056823400000000, -0.0000240400000000, -0.0014297700000000 ] - [ 0.0056823400000000, 0.0000240400000000, -0.0014297700000000 ] - [ 0.0046615300000000, 0.0006944800000000, -0.0017570700000000 ] - [ 0.0054139100000000, -0.0000004700000000, -0.0011219700000000 ] - [ 0.0056409700000000, -0.0000145700000000, -0.0013878600000000 ] - [ 0.0056409700000000, 0.0000145700000000, -0.0013878600000000 ] - [ 0.0054139100000000, 0.0000004700000000, -0.0011219700000000 ] - [ -0.0057085700000000, 0.0000000000000000, 0.0014675700000000 ] - [ -0.0057688600000000, 0.0000085900000000, 0.0013712200000000 ] - [ -0.0056793700000000, 0.0000000000000000, 0.0014234300000000 ] - [ -0.0057688600000000, -0.0000085900000000, 0.0013712200000000 ] - [ -0.0057899500000000, 0.0000000000000000, 0.0015160300000000 ] - [ -0.0057505800000000, -0.0000119100000000, 0.0015018100000000 ] - [ -0.0056923300000000, 0.0000000000000000, 0.0014275600000000 ] - [ -0.0057505800000000, 0.0000119100000000, 0.0015018100000000 ] - [ -0.0005777700000000, -0.0000583600000000, -0.0029181600000000 ] - [ -0.0005163800000000, -0.0001017200000000, -0.0028067600000000 ] - [ -0.0005163800000000, 0.0001017200000000, -0.0028067600000000 ] - [ -0.0005777700000000, 0.0000583600000000, -0.0029181600000000 ] - [ -0.0005053700000000, -0.0000096200000000, -0.0028392700000000 ] - [ -0.0004899500000000, -0.0000167600000000, -0.0028527100000000 ] - [ -0.0004899500000000, 0.0000167600000000, -0.0028527100000000 ] - [ -0.0005053700000000, 0.0000096200000000, -0.0028392700000000 ] - [ -0.0004159700000000, 0.0000000000000000, 0.0034143200000000 ] - [ 0.0004468900000000, 0.0000067600000000, 0.0028695400000000 ] - [ 0.0004352200000000, 0.0000000000000000, 0.0028596300000000 ] - [ 0.0004468900000000, -0.0000067600000000, 0.0028695400000000 ] - [ 0.0004063400000000, 0.0000000000000000, 0.0029166700000000 ] - [ 0.0004399700000000, -0.0000208700000000, 0.0028992200000000 ] - [ 0.0004823900000000, 0.0000000000000000, 0.0028545400000000 ] - [ 0.0004399700000000, 0.0000208700000000, 0.0028992200000000 ] - [ 0.0034073100000000, -0.0000293300000000, -0.0028207500000000 ] - [ 0.0034276800000000, -0.0000215400000000, -0.0027766800000000 ] - [ 0.0034276800000000, 0.0000215400000000, -0.0027766800000000 ] - [ 0.0034073100000000, 0.0000293300000000, -0.0028207500000000 ] - [ 0.0034047700000000, -0.0000015600000000, -0.0028176200000000 ] - [ 0.0033976400000000, 0.0001187400000000, -0.0028486000000000 ] - [ 0.0033976400000000, -0.0001187400000000, -0.0028486000000000 ] - [ 0.0034047700000000, 0.0000015600000000, -0.0028176200000000 ] - [ -0.0035521100000000, 0.0000000000000000, 0.0027121200000000 ] - [ -0.0035002200000000, -0.0000572800000000, 0.0027759800000000 ] - [ -0.0035280100000000, 0.0000000000000000, 0.0027584900000000 ] - [ -0.0035002200000000, 0.0000572800000000, 0.0027759800000000 ] - [ -0.0034829000000000, 0.0000000000000000, 0.0027773600000000 ] - [ -0.0035095100000000, -0.0001719800000000, 0.0027264100000000 ] - [ -0.0033994700000000, 0.0000000000000000, 0.0028512500000000 ] - [ -0.0035095100000000, 0.0001719800000000, 0.0027264100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000031600000000, 0.0001516700000000, -0.0000016800000000 ] - [ 0.0000099300000000, -0.0000007900000000, 0.0001229000000000 ] - [ 0.0000007900000000, -0.0001386100000000, 0.0000005200000000 ] - [ -0.0000148300000000, -0.0000071000000000, -0.0001234700000000 ] - [ 0.0000007000000000, 0.0004892900000000, 0.0000000600000000 ] - [ 0.0005483200000000, 0.0000686500000000, -0.0012787900000000 ] - [ 0.0000001900000000, -0.0004026400000000, -0.0000006800000000 ] - [ -0.0005457900000000, 0.0000676400000000, 0.0012726900000000 ] - [ -0.0001900500000000, 0.0026995200000000, 0.0057383200000000 ] - [ -0.0003810200000000, -0.0005435700000000, 0.0062809300000000 ] - [ -0.0001929600000000, -0.0005278200000000, 0.0057319900000000 ] - [ -0.0000042400000000, -0.0005492900000000, 0.0051851100000000 ] - [ -0.0001924400000000, 0.0002333400000000, 0.0057295200000000 ] - [ -0.0002071400000000, -0.0000124300000000, 0.0056145700000000 ] - [ -0.0001928900000000, -0.0001962200000000, 0.0057307200000000 ] - [ -0.0001786000000000, -0.0000121500000000, 0.0058466200000000 ] - [ -0.0013361900000000, 0.0036978600000000, -0.0028448300000000 ] - [ -0.0002817200000000, -0.0015120100000000, -0.0056103800000000 ] - [ 0.0006673100000000, -0.0015077200000000, -0.0058508200000000 ] - [ 0.0015780500000000, 0.0035557600000000, -0.0084808000000000 ] - [ 0.0001895100000000, 0.0000804000000000, -0.0057503700000000 ] - [ 0.0002026700000000, -0.0000846200000000, -0.0057276800000000 ] - [ 0.0001838500000000, -0.0000850500000000, -0.0057362400000000 ] - [ 0.0001973500000000, 0.0000799700000000, -0.0057156200000000 ] - [ -0.0003287800000000, 0.0002522100000000, 0.0005614300000000 ] - [ -0.0000451100000000, -0.0001176200000000, 0.0000780400000000 ] - [ 0.0000445200000000, -0.0001180500000000, -0.0000781100000000 ] - [ 0.0003292800000000, 0.0002496000000000, -0.0005591000000000 ] - [ -0.0002208500000000, 0.0003408400000000, -0.0000433700000000 ] - [ -0.0003286800000000, -0.0005233000000000, -0.0001103400000000 ] - [ 0.0003279800000000, -0.0005216100000000, 0.0001100700000000 ] - [ 0.0002167600000000, 0.0003430100000000, 0.0000433500000000 ] - [ -0.0001573200000000, 0.0001878600000000, 0.0057991400000000 ] - [ -0.0000942700000000, -0.0001922800000000, 0.0058388000000000 ] - [ -0.0002926400000000, -0.0001931700000000, 0.0056247800000000 ] - [ -0.0002287100000000, 0.0001852300000000, 0.0056632100000000 ] - [ -0.0001196000000000, 0.0001613000000000, 0.0057171700000000 ] - [ -0.0001231800000000, -0.0001794700000000, 0.0057181200000000 ] - [ -0.0002626100000000, -0.0001791700000000, 0.0057420700000000 ] - [ -0.0002663300000000, 0.0001609000000000, 0.0057437600000000 ] - [ 0.0001941700000000, 0.0002771500000000, -0.0057298600000000 ] - [ 0.0003763800000000, -0.0000074500000000, -0.0057007200000000 ] - [ 0.0001934000000000, -0.0004064300000000, -0.0057304400000000 ] - [ 0.0000100300000000, -0.0000081600000000, -0.0057591300000000 ] - [ 0.0001924600000000, 0.0002450300000000, -0.0057318200000000 ] - [ 0.0001247100000000, -0.0000592200000000, -0.0057372300000000 ] - [ 0.0001930100000000, -0.0001134800000000, -0.0057318900000000 ] - [ 0.0002604500000000, -0.0000589200000000, -0.0057266600000000 ] - [ 0.0056664400000000, -0.0016629400000000, -0.0014048400000000 ] - [ 0.0027318100000000, 0.0035228000000000, -0.0004871000000000 ] - [ 0.0056640500000000, 0.0008112400000000, -0.0014033800000000 ] - [ 0.0085803300000000, 0.0034998000000000, -0.0023143100000000 ] - [ 0.0056644000000000, -0.0000401700000000, -0.0014028300000000 ] - [ 0.0056990700000000, -0.0000044300000000, -0.0014397500000000 ] - [ 0.0056648500000000, 0.0000388000000000, -0.0014034200000000 ] - [ 0.0056301700000000, -0.0000043800000000, -0.0013664000000000 ] - [ -0.0049317700000000, 0.0012212400000000, -0.0013619800000000 ] - [ -0.0056174100000000, 0.0002672700000000, 0.0013488700000000 ] - [ -0.0057125000000000, 0.0002676900000000, 0.0014572600000000 ] - [ -0.0063858500000000, 0.0012120200000000, 0.0041295300000000 ] - [ -0.0056693900000000, -0.0000342900000000, 0.0014345900000000 ] - [ -0.0056995000000000, 0.0000461500000000, 0.0014377500000000 ] - [ -0.0056308100000000, 0.0000461100000000, 0.0013694900000000 ] - [ -0.0056606700000000, -0.0000348600000000, 0.0013732300000000 ] - [ -0.0002966600000000, -0.0241925200000000, -0.0029962700000000 ] - [ -0.0007589300000000, 0.0009828000000000, -0.0028321800000000 ] - [ -0.0004738800000000, 0.0004203300000000, -0.0028766000000000 ] - [ -0.0001980000000000, 0.0009430600000000, -0.0029165400000000 ] - [ -0.0004736200000000, -0.0000322200000000, -0.0028753600000000 ] - [ -0.0004898300000000, 0.0000047600000000, -0.0028480900000000 ] - [ -0.0004736700000000, 0.0000384700000000, -0.0028756800000000 ] - [ -0.0004575700000000, 0.0000049200000000, -0.0029033100000000 ] - [ -0.0023443600000000, 0.0021378500000000, 0.0013629900000000 ] - [ 0.0005156500000000, 0.0002451400000000, 0.0027532200000000 ] - [ 0.0004314000000000, 0.0002465300000000, 0.0029972600000000 ] - [ 0.0032538900000000, 0.0021250100000000, 0.0043746100000000 ] - [ 0.0005035600000000, -0.0000349600000000, 0.0028995300000000 ] - [ 0.0004838200000000, 0.0000389000000000, 0.0028772400000000 ] - [ 0.0004631600000000, 0.0000388000000000, 0.0028762600000000 ] - [ 0.0004436200000000, -0.0000350400000000, 0.0028541700000000 ] - [ 0.0034764800000000, 0.0000020400000000, -0.0027780200000000 ] - [ 0.0041928400000000, 0.0004796000000000, -0.0022564600000000 ] - [ 0.0034759700000000, 0.0002933400000000, -0.0027808000000000 ] - [ 0.0027610100000000, 0.0004797900000000, -0.0033059900000000 ] - [ 0.0034750700000000, -0.0001110800000000, -0.0027802300000000 ] - [ 0.0034669500000000, 0.0000576600000000, -0.0028223400000000 ] - [ 0.0034759300000000, 0.0000668100000000, -0.0027809100000000 ] - [ 0.0034844300000000, 0.0000574700000000, -0.0027399300000000 ] - [ -0.0035015500000000, -0.0001295200000000, 0.0027457900000000 ] - [ -0.0035291700000000, 0.0000767100000000, 0.0027282800000000 ] - [ -0.0034233500000000, 0.0000782000000000, 0.0028327700000000 ] - [ -0.0034395200000000, -0.0001169600000000, 0.0028275100000000 ] - [ -0.0034971700000000, -0.0001792000000000, 0.0029228800000000 ] - [ -0.0034874400000000, 0.0001464500000000, 0.0028169400000000 ] - [ -0.0034638300000000, 0.0001465100000000, 0.0027457700000000 ] - [ -0.0034551500000000, -0.0001785700000000, 0.0026405600000000 ] - [ 0.0062895300000000, 0.0003710000000000, -0.0010680200000000 ] - [ 0.0057178000000000, 0.0000892600000000, -0.0014419000000000 ] - [ 0.0056127900000000, 0.0000895800000000, -0.0013651400000000 ] - [ 0.0050519300000000, 0.0003646400000000, -0.0017319500000000 ] - [ 0.0059163200000000, -0.0000162000000000, -0.0016797200000000 ] - [ 0.0056937100000000, 0.0000253300000000, -0.0014370700000000 ] - [ 0.0056368400000000, 0.0000254200000000, -0.0013697300000000 ] - [ 0.0054151700000000, -0.0000164600000000, -0.0011286100000000 ] - [ -0.0056642600000000, -0.0000948400000000, 0.0014032300000000 ] - [ -0.0057297200000000, 0.0000333000000000, 0.0013758900000000 ] - [ -0.0056649500000000, 0.0000533600000000, 0.0014033300000000 ] - [ -0.0055999200000000, 0.0000338800000000, 0.0014300500000000 ] - [ -0.0056647100000000, -0.0000640500000000, 0.0014032800000000 ] - [ -0.0059295900000000, 0.0000005700000000, 0.0016981200000000 ] - [ -0.0056654200000000, 0.0000576500000000, 0.0014038000000000 ] - [ -0.0054013600000000, 0.0000004200000000, 0.0011102600000000 ] - [ -0.0005325200000000, -0.0000204400000000, -0.0028252700000000 ] - [ -0.0005765200000000, 0.0000984700000000, -0.0029132400000000 ] - [ -0.0003703900000000, 0.0000988400000000, -0.0028395200000000 ] - [ -0.0004149400000000, -0.0000193900000000, -0.0029281800000000 ] - [ -0.0004832200000000, -0.0000382000000000, -0.0028540000000000 ] - [ -0.0004905000000000, 0.0000527200000000, -0.0028675400000000 ] - [ -0.0004569300000000, 0.0000524700000000, -0.0028839100000000 ] - [ -0.0004639300000000, -0.0000383800000000, -0.0028978200000000 ] - [ 0.0004703500000000, -0.0001318700000000, 0.0028773000000000 ] - [ 0.0004663100000000, -0.0000087300000000, 0.0028217800000000 ] - [ 0.0004735700000000, 0.0001496100000000, 0.0028756000000000 ] - [ 0.0004806700000000, -0.0000079200000000, 0.0029295600000000 ] - [ 0.0004735600000000, -0.0001159500000000, 0.0028766900000000 ] - [ 0.0004946100000000, 0.0000107600000000, 0.0028575500000000 ] - [ 0.0004736600000000, 0.0000677500000000, 0.0028770100000000 ] - [ 0.0004527300000000, 0.0000107000000000, 0.0028960000000000 ] - [ 0.0034906400000000, -0.0001825100000000, -0.0027597200000000 ] - [ 0.0033860800000000, 0.0002301600000000, -0.0026924500000000 ] - [ 0.0035643900000000, 0.0002299300000000, -0.0028697300000000 ] - [ 0.0034600700000000, -0.0001823700000000, -0.0028025300000000 ] - [ 0.0034860200000000, -0.0000728800000000, -0.0027789600000000 ] - [ 0.0034635600000000, 0.0000656600000000, -0.0027875800000000 ] - [ 0.0034902300000000, 0.0000685600000000, -0.0027727200000000 ] - [ 0.0034675100000000, -0.0000724100000000, -0.0027814700000000 ] - [ -0.0034756800000000, -0.0001852600000000, 0.0027813500000000 ] - [ -0.0035160500000000, 0.0000163500000000, 0.0027672900000000 ] - [ -0.0034757200000000, 0.0001177700000000, 0.0027808100000000 ] - [ -0.0034357100000000, 0.0000171900000000, 0.0027943400000000 ] - [ -0.0034754100000000, -0.0001913800000000, 0.0027813200000000 ] - [ -0.0034777800000000, 0.0000150900000000, 0.0027786600000000 ] - [ -0.0034757000000000, 0.0004769200000000, 0.0027816100000000 ] - [ -0.0034731600000000, 0.0000138900000000, 0.0027843000000000 ]- atom: 65 displacement: [ -0.0003655794705154, 0.0000000000000000, 0.0099933153483085 ] forces: - [ -0.0008655300000000, 0.0000000000000000, -0.0003743300000000 ] - [ -0.0007303600000000, 0.0009029900000000, -0.0001344600000000 ] - [ 0.0001584500000000, 0.0000000000000000, 0.0001018600000000 ] - [ -0.0007303600000000, -0.0009029900000000, -0.0001344600000000 ] - [ 0.0003476100000000, 0.0000000000000000, -0.0005148400000000 ] - [ 0.0004030300000000, 0.0000085700000000, -0.0010433000000000 ] - [ 0.0000151700000000, 0.0000000000000000, -0.0002264200000000 ] - [ 0.0004030300000000, -0.0000085700000000, -0.0010433000000000 ] - [ 0.0062337700000000, 0.0000000000000000, 0.0197016900000000 ] - [ -0.0000466500000000, 0.0007747500000000, 0.0063506000000000 ] - [ -0.0002155300000000, 0.0000000000000000, 0.0061283100000000 ] - [ -0.0000466500000000, -0.0007747500000000, 0.0063506000000000 ] - [ -0.0001614000000000, 0.0000000000000000, 0.0050976800000000 ] - [ -0.0001871100000000, -0.0000467300000000, 0.0053966600000000 ] - [ -0.0001921600000000, 0.0000000000000000, 0.0054707700000000 ] - [ -0.0001871100000000, 0.0000467300000000, 0.0053966600000000 ] - [ -0.0012033000000000, 0.0010752900000000, -0.0012969200000000 ] - [ -0.0004729700000000, -0.0006071600000000, -0.0052246000000000 ] - [ -0.0004729700000000, 0.0006071600000000, -0.0052246000000000 ] - [ -0.0012033000000000, -0.0010752900000000, -0.0012969200000000 ] - [ 0.0002893700000000, 0.0000631600000000, -0.0061958000000000 ] - [ 0.0002503900000000, 0.0000959700000000, -0.0059522300000000 ] - [ 0.0002503900000000, -0.0000959700000000, -0.0059522300000000 ] - [ 0.0002893700000000, -0.0000631600000000, -0.0061958000000000 ] - [ 0.0004992200000000, 0.0000319900000000, -0.0005202600000000 ] - [ 0.0000008500000000, 0.0001328000000000, 0.0000582800000000 ] - [ 0.0000008500000000, -0.0001328000000000, 0.0000582800000000 ] - [ 0.0004992200000000, -0.0000319900000000, -0.0005202600000000 ] - [ -0.0004018100000000, -0.0000798100000000, -0.0000752200000000 ] - [ -0.0002836800000000, -0.0002001100000000, -0.0001094000000000 ] - [ -0.0002836800000000, 0.0002001100000000, -0.0001094000000000 ] - [ -0.0004018100000000, 0.0000798100000000, -0.0000752200000000 ] - [ -0.0002594400000000, 0.0001765500000000, 0.0060546300000000 ] - [ -0.0002393500000000, 0.0001733700000000, 0.0061268200000000 ] - [ -0.0002393500000000, -0.0001733700000000, 0.0061268200000000 ] - [ -0.0002594400000000, -0.0001765500000000, 0.0060546300000000 ] - [ -0.0000809900000000, 0.0000287300000000, 0.0054477200000000 ] - [ -0.0001373300000000, -0.0000252400000000, 0.0054135900000000 ] - [ -0.0001373300000000, 0.0000252400000000, 0.0054135900000000 ] - [ -0.0000809900000000, -0.0000287300000000, 0.0054477200000000 ] - [ 0.0002248300000000, 0.0000000000000000, -0.0054569700000000 ] - [ 0.0002581600000000, -0.0000219000000000, -0.0054091000000000 ] - [ 0.0003042900000000, 0.0000000000000000, -0.0055533400000000 ] - [ 0.0002581600000000, 0.0000219000000000, -0.0054091000000000 ] - [ 0.0002857500000000, 0.0000000000000000, -0.0060552200000000 ] - [ 0.0002074300000000, 0.0001129100000000, -0.0060377900000000 ] - [ 0.0001039500000000, 0.0000000000000000, -0.0060846400000000 ] - [ 0.0002074300000000, -0.0001129100000000, -0.0060377900000000 ] - [ 0.0051284500000000, 0.0000000000000000, -0.0011094500000000 ] - [ 0.0032967100000000, 0.0026828100000000, -0.0006369300000000 ] - [ 0.0056837600000000, 0.0000000000000000, -0.0013627100000000 ] - [ 0.0032967100000000, -0.0026828100000000, -0.0006369300000000 ] - [ 0.0055438800000000, 0.0000000000000000, -0.0012568500000000 ] - [ 0.0055540100000000, -0.0000309500000000, -0.0013105500000000 ] - [ 0.0056206800000000, 0.0000000000000000, -0.0013673300000000 ] - [ 0.0055540100000000, 0.0000309500000000, -0.0013105500000000 ] - [ -0.0066993200000000, -0.0019915000000000, 0.0040631200000000 ] - [ -0.0056595500000000, -0.0001259300000000, 0.0013144400000000 ] - [ -0.0056595500000000, 0.0001259300000000, 0.0013144400000000 ] - [ -0.0066993200000000, 0.0019915000000000, 0.0040631200000000 ] - [ -0.0057079900000000, 0.0000368900000000, 0.0015387600000000 ] - [ -0.0057091400000000, 0.0000022000000000, 0.0014738100000000 ] - [ -0.0057091400000000, -0.0000022000000000, 0.0014738100000000 ] - [ -0.0057079900000000, -0.0000368900000000, 0.0015387600000000 ] - [ -0.0027057600000000, 0.0000000000000000, -0.0405957900000000 ] - [ -0.0002217300000000, -0.0000544300000000, -0.0035083400000000 ] - [ -0.0003438800000000, 0.0000000000000000, -0.0032727200000000 ] - [ -0.0002217300000000, 0.0000544300000000, -0.0035083400000000 ] - [ -0.0004406900000000, 0.0000000000000000, -0.0025752900000000 ] - [ -0.0004947100000000, -0.0000278500000000, -0.0026712900000000 ] - [ -0.0004924900000000, 0.0000000000000000, -0.0027158200000000 ] - [ -0.0004947100000000, 0.0000278500000000, -0.0026712900000000 ] - [ 0.0018911000000000, -0.0014071400000000, 0.0030731100000000 ] - [ 0.0005518500000000, -0.0001235200000000, 0.0026385100000000 ] - [ 0.0005518500000000, 0.0001235200000000, 0.0026385100000000 ] - [ 0.0018911000000000, 0.0014071400000000, 0.0030731100000000 ] - [ 0.0004647700000000, 0.0000218700000000, 0.0031045500000000 ] - [ 0.0004553800000000, 0.0000003800000000, 0.0030181500000000 ] - [ 0.0004553800000000, -0.0000003800000000, 0.0030181500000000 ] - [ 0.0004647700000000, -0.0000218700000000, 0.0031045500000000 ] - [ 0.0031209400000000, 0.0000000000000000, 0.0030182200000000 ] - [ 0.0039484100000000, 0.0003013600000000, -0.0025151100000000 ] - [ 0.0035514700000000, 0.0000000000000000, -0.0027532000000000 ] - [ 0.0039484100000000, -0.0003013600000000, -0.0025151100000000 ] - [ 0.0034467100000000, 0.0000000000000000, -0.0026909600000000 ] - [ 0.0035040300000000, -0.0000998100000000, -0.0026837000000000 ] - [ 0.0035128900000000, 0.0000000000000000, -0.0027279800000000 ] - [ 0.0035040300000000, 0.0000998100000000, -0.0026837000000000 ] - [ -0.0019571300000000, -0.0018004000000000, 0.0041939200000000 ] - [ -0.0036171100000000, -0.0001283200000000, 0.0026312600000000 ] - [ -0.0036171100000000, 0.0001283200000000, 0.0026312600000000 ] - [ -0.0019571300000000, 0.0018004000000000, 0.0041939200000000 ] - [ -0.0034070600000000, -0.0000572700000000, 0.0029801300000000 ] - [ -0.0034047100000000, 0.0000348800000000, 0.0029015800000000 ] - [ -0.0034047100000000, -0.0000348800000000, 0.0029015800000000 ] - [ -0.0034070600000000, 0.0000572700000000, 0.0029801300000000 ] - [ 0.0063257500000000, 0.0004243700000000, -0.0012830000000000 ] - [ 0.0056908300000000, -0.0000202300000000, -0.0014376900000000 ] - [ 0.0056908300000000, 0.0000202300000000, -0.0014376900000000 ] - [ 0.0063257500000000, -0.0004243700000000, -0.0012830000000000 ] - [ 0.0053837400000000, -0.0000068800000000, -0.0011036600000000 ] - [ 0.0056933100000000, -0.0000019900000000, -0.0013886100000000 ] - [ 0.0056933100000000, 0.0000019900000000, -0.0013886100000000 ] - [ 0.0053837400000000, 0.0000068800000000, -0.0011036600000000 ] - [ -0.0055313700000000, 0.0000000000000000, 0.0012921200000000 ] - [ -0.0055047500000000, -0.0000166500000000, 0.0012748600000000 ] - [ -0.0056189800000000, 0.0000000000000000, 0.0013363300000000 ] - [ -0.0055047500000000, 0.0000166500000000, 0.0012748600000000 ] - [ -0.0058500400000000, 0.0000000000000000, 0.0016051200000000 ] - [ -0.0058920100000000, -0.0000059000000000, 0.0016695200000000 ] - [ -0.0057404400000000, 0.0000000000000000, 0.0015194900000000 ] - [ -0.0058920100000000, 0.0000059000000000, 0.0016695200000000 ] - [ -0.0004366200000000, -0.0000538300000000, -0.0031141700000000 ] - [ -0.0005468500000000, 0.0000327300000000, -0.0031695100000000 ] - [ -0.0005468500000000, -0.0000327300000000, -0.0031695100000000 ] - [ -0.0004366200000000, 0.0000538300000000, -0.0031141700000000 ] - [ -0.0005100900000000, -0.0000221900000000, -0.0027158400000000 ] - [ -0.0004962700000000, -0.0000086100000000, -0.0026946300000000 ] - [ -0.0004962700000000, 0.0000086100000000, -0.0026946300000000 ] - [ -0.0005100900000000, 0.0000221900000000, -0.0027158400000000 ] - [ -0.0001029500000000, 0.0000000000000000, 0.0030223200000000 ] - [ 0.0004778100000000, -0.0000535800000000, 0.0027032700000000 ] - [ 0.0004873900000000, 0.0000000000000000, 0.0026709700000000 ] - [ 0.0004778100000000, 0.0000535800000000, 0.0027032700000000 ] - [ 0.0004319400000000, 0.0000000000000000, 0.0031399500000000 ] - [ 0.0004501800000000, -0.0000198500000000, 0.0030560200000000 ] - [ 0.0004965300000000, 0.0000000000000000, 0.0031180300000000 ] - [ 0.0004501800000000, 0.0000198500000000, 0.0030560200000000 ] - [ 0.0033937800000000, -0.0000144500000000, -0.0028306900000000 ] - [ 0.0033392000000000, 0.0000968600000000, -0.0027659000000000 ] - [ 0.0033392000000000, -0.0000968600000000, -0.0027659000000000 ] - [ 0.0033937800000000, 0.0000144500000000, -0.0028306900000000 ] - [ 0.0037124800000000, -0.0000949800000000, -0.0025755000000000 ] - [ 0.0037769800000000, -0.0004583800000000, -0.0025295600000000 ] - [ 0.0037769800000000, 0.0004583800000000, -0.0025295600000000 ] - [ 0.0037124800000000, 0.0000949800000000, -0.0025755000000000 ] - [ -0.0035494600000000, 0.0000000000000000, 0.0026363300000000 ] - [ -0.0035333600000000, -0.0001356100000000, 0.0026739700000000 ] - [ -0.0035108300000000, 0.0000000000000000, 0.0026811300000000 ] - [ -0.0035333600000000, 0.0001356100000000, 0.0026739700000000 ] - [ -0.0033742700000000, 0.0000000000000000, 0.0028930900000000 ] - [ -0.0033448200000000, 0.0000399000000000, 0.0029137300000000 ] - [ -0.0032677400000000, 0.0000000000000000, 0.0029858900000000 ] - [ -0.0033448200000000, -0.0000399000000000, 0.0029137300000000 ]- atom: 65 displacement: [ 0.0003655794705154, 0.0000000000000000, -0.0099933153483085 ] forces: - [ 0.0008741400000000, 0.0000000000000000, 0.0003767800000000 ] - [ 0.0007402700000000, -0.0009130500000000, 0.0001338100000000 ] - [ -0.0001592500000000, 0.0000000000000000, -0.0001034200000000 ] - [ 0.0007402700000000, 0.0009130500000000, 0.0001338100000000 ] - [ -0.0003482400000000, 0.0000000000000000, 0.0005172100000000 ] - [ -0.0004029300000000, -0.0000085500000000, 0.0010459900000000 ] - [ -0.0000156700000000, 0.0000000000000000, 0.0002290700000000 ] - [ -0.0004029300000000, 0.0000085500000000, 0.0010459900000000 ] - [ -0.0069864300000000, 0.0000000000000000, -0.0089411800000000 ] - [ -0.0003408000000000, -0.0007754300000000, 0.0051036000000000 ] - [ -0.0001717800000000, 0.0000000000000000, 0.0053317400000000 ] - [ -0.0003408000000000, 0.0007754300000000, 0.0051036000000000 ] - [ -0.0002241800000000, 0.0000000000000000, 0.0063607400000000 ] - [ -0.0002003200000000, 0.0000460600000000, 0.0060671300000000 ] - [ -0.0001956600000000, 0.0000000000000000, 0.0059907800000000 ] - [ -0.0002003200000000, -0.0000460600000000, 0.0060671300000000 ] - [ 0.0015008000000000, -0.0009682400000000, -0.0101184500000000 ] - [ 0.0008601300000000, 0.0006097800000000, -0.0062371600000000 ] - [ 0.0008601300000000, -0.0006097800000000, -0.0062371600000000 ] - [ 0.0015008000000000, 0.0009682400000000, -0.0101184500000000 ] - [ 0.0000976500000000, -0.0000640900000000, -0.0052635900000000 ] - [ 0.0001365700000000, -0.0000972900000000, -0.0055093300000000 ] - [ 0.0001365700000000, 0.0000972900000000, -0.0055093300000000 ] - [ 0.0000976500000000, 0.0000640900000000, -0.0052635900000000 ] - [ -0.0005043000000000, -0.0000307200000000, 0.0005253000000000 ] - [ -0.0000014900000000, -0.0001338600000000, -0.0000600400000000 ] - [ -0.0000014900000000, 0.0001338600000000, -0.0000600400000000 ] - [ -0.0005043000000000, 0.0000307200000000, 0.0005253000000000 ] - [ 0.0004016800000000, 0.0000802100000000, 0.0000831300000000 ] - [ 0.0002845600000000, 0.0002009800000000, 0.0001108700000000 ] - [ 0.0002845600000000, -0.0002009800000000, 0.0001108700000000 ] - [ 0.0004016800000000, -0.0000802100000000, 0.0000831300000000 ] - [ -0.0001269800000000, -0.0001765600000000, 0.0054036600000000 ] - [ -0.0001482000000000, -0.0001732600000000, 0.0053320600000000 ] - [ -0.0001482000000000, 0.0001732600000000, 0.0053320600000000 ] - [ -0.0001269800000000, 0.0001765600000000, 0.0054036600000000 ] - [ -0.0003063700000000, -0.0000288300000000, 0.0060165900000000 ] - [ -0.0002501400000000, 0.0000253800000000, 0.0060504400000000 ] - [ -0.0002501400000000, -0.0000253800000000, 0.0060504400000000 ] - [ -0.0003063700000000, 0.0000288300000000, 0.0060165900000000 ] - [ 0.0001675400000000, 0.0000000000000000, -0.0060064400000000 ] - [ 0.0001323300000000, 0.0000251500000000, -0.0060543600000000 ] - [ 0.0000834700000000, 0.0000000000000000, -0.0059077100000000 ] - [ 0.0001323300000000, -0.0000251500000000, -0.0060543600000000 ] - [ 0.0001001600000000, 0.0000000000000000, -0.0054055000000000 ] - [ 0.0001794300000000, -0.0001140400000000, -0.0054222600000000 ] - [ 0.0002841600000000, 0.0000000000000000, -0.0053744000000000 ] - [ 0.0001794300000000, 0.0001140400000000, -0.0054222600000000 ] - [ 0.0061936300000000, 0.0000000000000000, -0.0016931000000000 ] - [ 0.0080315500000000, -0.0026858600000000, -0.0021706900000000 ] - [ 0.0056488100000000, 0.0000000000000000, -0.0014442300000000 ] - [ 0.0080315500000000, 0.0026858600000000, -0.0021706900000000 ] - [ 0.0057865200000000, 0.0000000000000000, -0.0015501600000000 ] - [ 0.0057764400000000, 0.0000317000000000, -0.0014963500000000 ] - [ 0.0057093700000000, 0.0000000000000000, -0.0014394100000000 ] - [ 0.0057764400000000, -0.0000317000000000, -0.0014963500000000 ] - [ -0.0046131000000000, 0.0020320700000000, -0.0013217300000000 ] - [ -0.0056715400000000, 0.0001261600000000, 0.0014934300000000 ] - [ -0.0056715400000000, -0.0001261600000000, 0.0014934300000000 ] - [ -0.0046131000000000, -0.0020320700000000, -0.0013217300000000 ] - [ -0.0056204200000000, -0.0000353600000000, 0.0012683200000000 ] - [ -0.0056203500000000, -0.0000020500000000, 0.0013321700000000 ] - [ -0.0056203500000000, 0.0000020500000000, 0.0013321700000000 ] - [ -0.0056204200000000, 0.0000353600000000, 0.0012683200000000 ] - [ 0.0022784800000000, 0.0000000000000000, 0.0354091800000000 ] - [ -0.0007220100000000, 0.0000501100000000, -0.0022434500000000 ] - [ -0.0006031700000000, 0.0000000000000000, -0.0024781800000000 ] - [ -0.0007220100000000, -0.0000501100000000, -0.0022434500000000 ] - [ -0.0005065300000000, 0.0000000000000000, -0.0031777900000000 ] - [ -0.0004525600000000, 0.0000285900000000, -0.0030819800000000 ] - [ -0.0004546700000000, 0.0000000000000000, -0.0030376100000000 ] - [ -0.0004525600000000, -0.0000285900000000, -0.0030819800000000 ] - [ -0.0009361500000000, 0.0013976600000000, 0.0026873800000000 ] - [ 0.0003956400000000, 0.0001237100000000, 0.0031149000000000 ] - [ 0.0003956400000000, -0.0001237100000000, 0.0031149000000000 ] - [ -0.0009361500000000, -0.0013976600000000, 0.0026873800000000 ] - [ 0.0004825000000000, -0.0000213800000000, 0.0026466800000000 ] - [ 0.0004920300000000, 0.0000002000000000, 0.0027334600000000 ] - [ 0.0004920300000000, -0.0000002000000000, 0.0027334600000000 ] - [ 0.0004825000000000, 0.0000213800000000, 0.0026466800000000 ] - [ 0.0038143100000000, 0.0000000000000000, -0.0083972200000000 ] - [ 0.0030013200000000, -0.0003046100000000, -0.0030500100000000 ] - [ 0.0033994900000000, 0.0000000000000000, -0.0028090600000000 ] - [ 0.0030013200000000, 0.0003046100000000, -0.0030500100000000 ] - [ 0.0035064600000000, 0.0000000000000000, -0.0028731200000000 ] - [ 0.0034478700000000, 0.0001010200000000, -0.0028790700000000 ] - [ 0.0034386900000000, 0.0000000000000000, -0.0028343600000000 ] - [ 0.0034478700000000, -0.0001010200000000, -0.0028790700000000 ] - [ -0.0050105000000000, 0.0018199100000000, 0.0013558400000000 ] - [ -0.0033331900000000, 0.0001286400000000, 0.0029322200000000 ] - [ -0.0033331900000000, -0.0001286400000000, 0.0029322200000000 ] - [ -0.0050105000000000, -0.0018199100000000, 0.0013558400000000 ] - [ -0.0035458400000000, 0.0000573600000000, 0.0025815500000000 ] - [ -0.0035472800000000, -0.0000350600000000, 0.0026597800000000 ] - [ -0.0035472800000000, 0.0000350600000000, 0.0026597800000000 ] - [ -0.0035458400000000, -0.0000573600000000, 0.0025815500000000 ] - [ 0.0050046200000000, -0.0004227000000000, -0.0015264800000000 ] - [ 0.0056391400000000, 0.0000199000000000, -0.0013689600000000 ] - [ 0.0056391400000000, -0.0000199000000000, -0.0013689600000000 ] - [ 0.0050046200000000, 0.0004227000000000, -0.0015264800000000 ] - [ 0.0059490700000000, 0.0000074200000000, -0.0017056900000000 ] - [ 0.0056367200000000, 0.0000020700000000, -0.0014179100000000 ] - [ 0.0056367200000000, -0.0000020700000000, -0.0014179100000000 ] - [ 0.0059490700000000, -0.0000074200000000, -0.0017056900000000 ] - [ -0.0058004800000000, 0.0000000000000000, 0.0015162600000000 ] - [ -0.0058269500000000, 0.0000161000000000, 0.0015333400000000 ] - [ -0.0057117500000000, 0.0000000000000000, 0.0014712700000000 ] - [ -0.0058269500000000, -0.0000161000000000, 0.0015333400000000 ] - [ -0.0054791400000000, 0.0000000000000000, 0.0012004900000000 ] - [ -0.0054373700000000, 0.0000060800000000, 0.0011362500000000 ] - [ -0.0055893200000000, 0.0000000000000000, 0.0012865900000000 ] - [ -0.0054373700000000, -0.0000060800000000, 0.0011362500000000 ] - [ -0.0005114800000000, 0.0000534300000000, -0.0026355600000000 ] - [ -0.0004005800000000, -0.0000335400000000, -0.0025807400000000 ] - [ -0.0004005800000000, 0.0000335400000000, -0.0025807400000000 ] - [ -0.0005114800000000, -0.0000534300000000, -0.0026355600000000 ] - [ -0.0004370400000000, 0.0000224100000000, -0.0030377600000000 ] - [ -0.0004512300000000, 0.0000090000000000, -0.0030589800000000 ] - [ -0.0004512300000000, -0.0000090000000000, -0.0030589800000000 ] - [ -0.0004370400000000, -0.0000224100000000, -0.0030377600000000 ] - [ 0.0010576700000000, 0.0000000000000000, 0.0027297500000000 ] - [ 0.0004694600000000, 0.0000535800000000, 0.0030499500000000 ] - [ 0.0004602600000000, 0.0000000000000000, 0.0030822000000000 ] - [ 0.0004694600000000, -0.0000535800000000, 0.0030499500000000 ] - [ 0.0005155900000000, 0.0000000000000000, 0.0026113100000000 ] - [ 0.0004974100000000, 0.0000201100000000, 0.0026951900000000 ] - [ 0.0004507000000000, 0.0000000000000000, 0.0026327300000000 ] - [ 0.0004974100000000, -0.0000201100000000, 0.0026951900000000 ] - [ 0.0035568900000000, 0.0000139800000000, -0.0027315400000000 ] - [ 0.0036114400000000, -0.0000971600000000, -0.0027965900000000 ] - [ 0.0036114400000000, 0.0000971600000000, -0.0027965900000000 ] - [ 0.0035568900000000, -0.0000139800000000, -0.0027315400000000 ] - [ 0.0032376900000000, 0.0000960700000000, -0.0029876100000000 ] - [ 0.0031718300000000, 0.0004625800000000, -0.0030342200000000 ] - [ 0.0031718300000000, -0.0004625800000000, -0.0030342200000000 ] - [ 0.0032376900000000, -0.0000960700000000, -0.0029876100000000 ] - [ -0.0034013400000000, 0.0000000000000000, 0.0029272900000000 ] - [ -0.0034173600000000, 0.0001360300000000, 0.0028886400000000 ] - [ -0.0034399200000000, 0.0000000000000000, 0.0028818800000000 ] - [ -0.0034173600000000, -0.0001360300000000, 0.0028886400000000 ] - [ -0.0035785500000000, 0.0000000000000000, 0.0026672300000000 ] - [ -0.0036081500000000, -0.0000408800000000, 0.0026466800000000 ] - [ -0.0036841600000000, 0.0000000000000000, 0.0025746600000000 ] - [ -0.0036081500000000, 0.0000408800000000, 0.0026466800000000 ]- atom: 81 displacement: [ 0.0099998460137362, 0.0000000000000000, -0.0000554950589234 ] forces: - [ -0.0002284500000000, 0.0000000000000000, -0.0001923400000000 ] - [ -0.0001610700000000, 0.0001186100000000, -0.0001381000000000 ] - [ -0.0001033700000000, 0.0000000000000000, -0.0000947900000000 ] - [ -0.0001610700000000, -0.0001186100000000, -0.0001381000000000 ] - [ -0.0007586300000000, 0.0000000000000000, 0.0004683000000000 ] - [ -0.0006677000000000, 0.0005463100000000, 0.0001452900000000 ] - [ -0.0002006400000000, 0.0000000000000000, 0.0001982400000000 ] - [ -0.0006677000000000, -0.0005463100000000, 0.0001452900000000 ] - [ 0.0001562700000000, 0.0000000000000000, 0.0050295900000000 ] - [ -0.0000486200000000, 0.0004311400000000, 0.0053544700000000 ] - [ -0.0002420300000000, 0.0000000000000000, 0.0056805300000000 ] - [ -0.0000486200000000, -0.0004311400000000, 0.0053544700000000 ] - [ 0.0001223500000000, 0.0000000000000000, 0.0066998300000000 ] - [ 0.0001151300000000, 0.0000324700000000, 0.0058360700000000 ] - [ -0.0000828200000000, 0.0000000000000000, 0.0057012500000000 ] - [ 0.0001151300000000, -0.0000324700000000, 0.0058360700000000 ] - [ -0.0006589700000000, 0.0021625000000000, -0.0073827700000000 ] - [ 0.0003180000000000, 0.0003737400000000, -0.0054045100000000 ] - [ 0.0003180000000000, -0.0003737400000000, -0.0054045100000000 ] - [ -0.0006589700000000, -0.0021625000000000, -0.0073827700000000 ] - [ 0.0002484000000000, 0.0000359500000000, -0.0058495700000000 ] - [ 0.0001965600000000, 0.0000264200000000, -0.0058505300000000 ] - [ 0.0001965600000000, -0.0000264200000000, -0.0058505300000000 ] - [ 0.0002484000000000, -0.0000359500000000, -0.0058495700000000 ] - [ 0.0001312600000000, 0.0000212600000000, -0.0002685600000000 ] - [ 0.0000834800000000, 0.0000123300000000, -0.0002233800000000 ] - [ 0.0000834800000000, -0.0000123300000000, -0.0002233800000000 ] - [ 0.0001312600000000, -0.0000212600000000, -0.0002685600000000 ] - [ 0.0077334500000000, 0.0057786400000000, 0.0029158000000000 ] - [ 0.0009263500000000, -0.0006708100000000, 0.0004571400000000 ] - [ 0.0009263500000000, 0.0006708100000000, 0.0004571400000000 ] - [ 0.0077334500000000, -0.0057786400000000, 0.0029158000000000 ] - [ -0.0002982300000000, 0.0000287400000000, 0.0057350400000000 ] - [ -0.0001840200000000, 0.0000441700000000, 0.0057720000000000 ] - [ -0.0001840200000000, -0.0000441700000000, 0.0057720000000000 ] - [ -0.0002982300000000, -0.0000287400000000, 0.0057350400000000 ] - [ -0.0007237000000000, 0.0002551200000000, 0.0051959200000000 ] - [ -0.0006815200000000, -0.0004504200000000, 0.0049329500000000 ] - [ -0.0006815200000000, 0.0004504200000000, 0.0049329500000000 ] - [ -0.0007237000000000, -0.0002551200000000, 0.0051959200000000 ] - [ -0.0002210800000000, 0.0000000000000000, -0.0054954300000000 ] - [ -0.0001712800000000, -0.0000838100000000, -0.0053798800000000 ] - [ 0.0000917100000000, 0.0000000000000000, -0.0056359500000000 ] - [ -0.0001712800000000, 0.0000838100000000, -0.0053798800000000 ] - [ 0.0002332300000000, 0.0000000000000000, -0.0059467800000000 ] - [ 0.0002156000000000, 0.0000457000000000, -0.0060092400000000 ] - [ 0.0002594900000000, 0.0000000000000000, -0.0059682600000000 ] - [ 0.0002156000000000, -0.0000457000000000, -0.0060092400000000 ] - [ 0.0070375300000000, 0.0000000000000000, -0.0006913400000000 ] - [ 0.0063154100000000, -0.0007671500000000, -0.0017663500000000 ] - [ 0.0058623200000000, 0.0000000000000000, -0.0015408600000000 ] - [ 0.0063154100000000, 0.0007671500000000, -0.0017663500000000 ] - [ 0.0056239100000000, 0.0000000000000000, -0.0013362700000000 ] - [ 0.0056337500000000, -0.0000126000000000, -0.0013437800000000 ] - [ 0.0056540000000000, 0.0000000000000000, -0.0013578800000000 ] - [ 0.0056337500000000, 0.0000126000000000, -0.0013437800000000 ] - [ -0.0058411900000000, -0.0001208600000000, 0.0015955800000000 ] - [ -0.0058127400000000, -0.0001218600000000, 0.0015605600000000 ] - [ -0.0058127400000000, 0.0001218600000000, 0.0015605600000000 ] - [ -0.0058411900000000, 0.0001208600000000, 0.0015955800000000 ] - [ -0.0062583300000000, -0.0001851000000000, 0.0017432200000000 ] - [ -0.0057829700000000, -0.0000209700000000, 0.0014451600000000 ] - [ -0.0057829700000000, 0.0000209700000000, 0.0014451600000000 ] - [ -0.0062583300000000, 0.0001851000000000, 0.0017432200000000 ] - [ -0.0001312000000000, 0.0000000000000000, -0.0032318500000000 ] - [ -0.0008169500000000, -0.0007108600000000, -0.0024185100000000 ] - [ -0.0004986200000000, 0.0000000000000000, -0.0028013900000000 ] - [ -0.0008169500000000, 0.0007108600000000, -0.0024185100000000 ] - [ -0.0005618000000000, 0.0000000000000000, -0.0029102500000000 ] - [ -0.0005214700000000, 0.0000080900000000, -0.0028506100000000 ] - [ -0.0004932900000000, 0.0000000000000000, -0.0028401700000000 ] - [ -0.0005214700000000, -0.0000080900000000, -0.0028506100000000 ] - [ 0.0008684500000000, -0.0000310100000000, 0.0044050800000000 ] - [ 0.0004428600000000, -0.0000526200000000, 0.0027336700000000 ] - [ 0.0004428600000000, 0.0000526200000000, 0.0027336700000000 ] - [ 0.0008684500000000, 0.0000310100000000, 0.0044050800000000 ] - [ 0.0004304900000000, -0.0000219600000000, 0.0029427000000000 ] - [ 0.0004711800000000, -0.0000122700000000, 0.0029465900000000 ] - [ 0.0004711800000000, 0.0000122700000000, 0.0029465900000000 ] - [ 0.0004304900000000, 0.0000219600000000, 0.0029427000000000 ] - [ -0.0218082100000000, 0.0000000000000000, -0.0098325800000000 ] - [ 0.0026370100000000, -0.0001433800000000, -0.0033695200000000 ] - [ 0.0030344400000000, 0.0000000000000000, -0.0030761900000000 ] - [ 0.0026370100000000, 0.0001433800000000, -0.0033695200000000 ] - [ 0.0034763800000000, 0.0000000000000000, -0.0027542300000000 ] - [ 0.0034919800000000, -0.0000247400000000, -0.0027380000000000 ] - [ 0.0035157800000000, 0.0000000000000000, -0.0027141400000000 ] - [ 0.0034919800000000, 0.0000247400000000, -0.0027380000000000 ] - [ -0.0033121800000000, -0.0000560700000000, 0.0031134300000000 ] - [ -0.0033976300000000, -0.0000433800000000, 0.0028433800000000 ] - [ -0.0033976300000000, 0.0000433800000000, 0.0028433800000000 ] - [ -0.0033121800000000, 0.0000560700000000, 0.0031134300000000 ] - [ -0.0013675100000000, -0.0017904100000000, 0.0018932800000000 ] - [ -0.0035091100000000, -0.0000775900000000, 0.0027716500000000 ] - [ -0.0035091100000000, 0.0000775900000000, 0.0027716500000000 ] - [ -0.0013675100000000, 0.0017904100000000, 0.0018932800000000 ] - [ 0.0061527200000000, 0.0000765800000000, -0.0018208000000000 ] - [ 0.0057784900000000, 0.0000063700000000, -0.0014988300000000 ] - [ 0.0057784900000000, -0.0000063700000000, -0.0014988300000000 ] - [ 0.0061527200000000, -0.0000765800000000, -0.0018208000000000 ] - [ 0.0055452800000000, -0.0000138200000000, -0.0012605200000000 ] - [ 0.0055697400000000, -0.0000055900000000, -0.0012821400000000 ] - [ 0.0055697400000000, 0.0000055900000000, -0.0012821400000000 ] - [ 0.0055452800000000, 0.0000138200000000, -0.0012605200000000 ] - [ -0.0055799500000000, 0.0000000000000000, 0.0013983700000000 ] - [ -0.0056157200000000, -0.0000159300000000, 0.0014079900000000 ] - [ -0.0056680900000000, 0.0000000000000000, 0.0013870500000000 ] - [ -0.0056157200000000, 0.0000159300000000, 0.0014079900000000 ] - [ -0.0053738700000000, 0.0000000000000000, 0.0011479400000000 ] - [ -0.0052503600000000, -0.0000092800000000, 0.0012554400000000 ] - [ -0.0054119500000000, 0.0000000000000000, 0.0012564200000000 ] - [ -0.0052503600000000, 0.0000092800000000, 0.0012554400000000 ] - [ -0.0004060400000000, -0.0000154600000000, -0.0029549200000000 ] - [ -0.0004264200000000, 0.0000896200000000, -0.0030105000000000 ] - [ -0.0004264200000000, -0.0000896200000000, -0.0030105000000000 ] - [ -0.0004060400000000, 0.0000154600000000, -0.0029549200000000 ] - [ -0.0004012800000000, -0.0000093800000000, -0.0026366800000000 ] - [ -0.0003942500000000, 0.0000133000000000, -0.0025720500000000 ] - [ -0.0003942500000000, -0.0000133000000000, -0.0025720500000000 ] - [ -0.0004012800000000, 0.0000093800000000, -0.0026366800000000 ] - [ 0.0005490400000000, 0.0000000000000000, 0.0028062200000000 ] - [ 0.0004976000000000, -0.0000400700000000, 0.0028199000000000 ] - [ 0.0005256700000000, 0.0000000000000000, 0.0028431300000000 ] - [ 0.0004976000000000, 0.0000400700000000, 0.0028199000000000 ] - [ 0.0004817500000000, 0.0000000000000000, 0.0029783400000000 ] - [ 0.0005076600000000, -0.0000024000000000, 0.0030087500000000 ] - [ 0.0003990000000000, 0.0000000000000000, 0.0030812200000000 ] - [ 0.0005076600000000, 0.0000024000000000, 0.0030087500000000 ] - [ 0.0036552700000000, -0.0000842400000000, -0.0027505400000000 ] - [ 0.0037891600000000, -0.0001601200000000, -0.0027145800000000 ] - [ 0.0037891600000000, 0.0001601200000000, -0.0027145800000000 ] - [ 0.0036552700000000, 0.0000842400000000, -0.0027505400000000 ] - [ 0.0035747400000000, -0.0000475800000000, -0.0026544100000000 ] - [ 0.0035750700000000, -0.0000279900000000, -0.0026544300000000 ] - [ 0.0035750700000000, 0.0000279900000000, -0.0026544300000000 ] - [ 0.0035747400000000, 0.0000475800000000, -0.0026544100000000 ] - [ -0.0034651700000000, 0.0000000000000000, 0.0027776200000000 ] - [ -0.0034680700000000, -0.0000205000000000, 0.0027866900000000 ] - [ -0.0034865300000000, 0.0000000000000000, 0.0027857600000000 ] - [ -0.0034680700000000, 0.0000205000000000, 0.0027866900000000 ] - [ -0.0030587200000000, 0.0000000000000000, 0.0030503100000000 ] - [ -0.0008650100000000, 0.0034491200000000, 0.0043538900000000 ] - [ -0.0033738800000000, 0.0000000000000000, 0.0027947700000000 ] - [ -0.0008650100000000, -0.0034491200000000, 0.0043538900000000 ]- atom: 81 displacement: [ -0.0099998460137362, 0.0000000000000000, 0.0000554950589234 ] forces: - [ 0.0002285200000000, 0.0000000000000000, 0.0001926000000000 ] - [ 0.0001601900000000, -0.0001180200000000, 0.0001384800000000 ] - [ 0.0001043200000000, 0.0000000000000000, 0.0000960700000000 ] - [ 0.0001601900000000, 0.0001180200000000, 0.0001384800000000 ] - [ 0.0007545400000000, 0.0000000000000000, -0.0004713300000000 ] - [ 0.0006697300000000, -0.0005484800000000, -0.0001411700000000 ] - [ 0.0001993500000000, 0.0000000000000000, -0.0001986800000000 ] - [ 0.0006697300000000, 0.0005484800000000, -0.0001411700000000 ] - [ -0.0005515900000000, 0.0000000000000000, 0.0064226000000000 ] - [ -0.0003392200000000, -0.0004319400000000, 0.0061084400000000 ] - [ -0.0001447100000000, 0.0000000000000000, 0.0057802100000000 ] - [ -0.0003392200000000, 0.0004319400000000, 0.0061084400000000 ] - [ -0.0005161700000000, 0.0000000000000000, 0.0047704400000000 ] - [ -0.0005065000000000, -0.0000294600000000, 0.0056240200000000 ] - [ -0.0003046400000000, 0.0000000000000000, 0.0057572600000000 ] - [ -0.0005065000000000, 0.0000294600000000, 0.0056240200000000 ] - [ 0.0010360100000000, -0.0021600300000000, -0.0040735600000000 ] - [ 0.0000678700000000, -0.0003757100000000, -0.0060560000000000 ] - [ 0.0000678700000000, 0.0003757100000000, -0.0060560000000000 ] - [ 0.0010360100000000, 0.0021600300000000, -0.0040735600000000 ] - [ 0.0001376300000000, -0.0000357300000000, -0.0056104200000000 ] - [ 0.0001898100000000, -0.0000258800000000, -0.0056094500000000 ] - [ 0.0001898100000000, 0.0000258800000000, -0.0056094500000000 ] - [ 0.0001376300000000, 0.0000357300000000, -0.0056104200000000 ] - [ -0.0001305700000000, -0.0000210000000000, 0.0002682600000000 ] - [ -0.0000839900000000, -0.0000117500000000, 0.0002237700000000 ] - [ -0.0000839900000000, 0.0000117500000000, 0.0002237700000000 ] - [ -0.0001305700000000, 0.0000210000000000, 0.0002682600000000 ] - [ -0.0075535800000000, -0.0055380600000000, -0.0028172700000000 ] - [ -0.0009247200000000, 0.0006712800000000, -0.0004568900000000 ] - [ -0.0009247200000000, -0.0006712800000000, -0.0004568900000000 ] - [ -0.0075535800000000, 0.0055380600000000, -0.0028172700000000 ] - [ -0.0000875500000000, -0.0000281700000000, 0.0057254100000000 ] - [ -0.0002027300000000, -0.0000440300000000, 0.0056883600000000 ] - [ -0.0002027300000000, 0.0000440300000000, 0.0056883600000000 ] - [ -0.0000875500000000, 0.0000281700000000, 0.0057254100000000 ] - [ 0.0003378000000000, -0.0002542200000000, 0.0062621400000000 ] - [ 0.0002955300000000, 0.0004489900000000, 0.0065246200000000 ] - [ 0.0002955300000000, -0.0004489900000000, 0.0065246200000000 ] - [ 0.0003378000000000, 0.0002542200000000, 0.0062621400000000 ] - [ 0.0006132700000000, 0.0000000000000000, -0.0059658500000000 ] - [ 0.0005598600000000, 0.0000850000000000, -0.0060809700000000 ] - [ 0.0002957100000000, 0.0000000000000000, -0.0058233300000000 ] - [ 0.0005598600000000, -0.0000850000000000, -0.0060809700000000 ] - [ 0.0001538400000000, 0.0000000000000000, -0.0055131000000000 ] - [ 0.0001708700000000, -0.0000457900000000, -0.0054511200000000 ] - [ 0.0001266800000000, 0.0000000000000000, -0.0054925200000000 ] - [ 0.0001708700000000, 0.0000457900000000, -0.0054511200000000 ] - [ 0.0042515300000000, 0.0000000000000000, -0.0021406800000000 ] - [ 0.0050121400000000, 0.0007696000000000, -0.0010391900000000 ] - [ 0.0054671400000000, 0.0000000000000000, -0.0012648100000000 ] - [ 0.0050121400000000, -0.0007696000000000, -0.0010391900000000 ] - [ 0.0057065100000000, 0.0000000000000000, -0.0014703600000000 ] - [ 0.0056966100000000, 0.0000126100000000, -0.0014628900000000 ] - [ 0.0056766500000000, 0.0000000000000000, -0.0014490900000000 ] - [ 0.0056966100000000, -0.0000126100000000, -0.0014628900000000 ] - [ -0.0054888200000000, 0.0001201600000000, 0.0012115000000000 ] - [ -0.0055167300000000, 0.0001221600000000, 0.0012453700000000 ] - [ -0.0055167300000000, -0.0001221600000000, 0.0012453700000000 ] - [ -0.0054888200000000, -0.0001201600000000, 0.0012115000000000 ] - [ -0.0050723400000000, 0.0001796100000000, 0.0010587600000000 ] - [ -0.0055469100000000, 0.0000210500000000, 0.0013612100000000 ] - [ -0.0055469100000000, -0.0000210500000000, 0.0013612100000000 ] - [ -0.0050723400000000, -0.0001796100000000, 0.0010587600000000 ] - [ -0.0008070500000000, 0.0000000000000000, -0.0024990300000000 ] - [ -0.0001268400000000, 0.0007151900000000, -0.0033374800000000 ] - [ -0.0004484200000000, 0.0000000000000000, -0.0029508300000000 ] - [ -0.0001268400000000, -0.0007151900000000, -0.0033374800000000 ] - [ -0.0003854800000000, 0.0000000000000000, -0.0028425300000000 ] - [ -0.0004249300000000, -0.0000089000000000, -0.0029016200000000 ] - [ -0.0004538700000000, 0.0000000000000000, -0.0029117000000000 ] - [ -0.0004249300000000, 0.0000089000000000, -0.0029016200000000 ] - [ 0.0000755700000000, 0.0000304800000000, 0.0013358300000000 ] - [ 0.0005044300000000, 0.0000526300000000, 0.0030178100000000 ] - [ 0.0005044300000000, -0.0000526300000000, 0.0030178100000000 ] - [ 0.0000755700000000, -0.0000304800000000, 0.0013358300000000 ] - [ 0.0005166800000000, 0.0000214100000000, 0.0028084900000000 ] - [ 0.0004763000000000, 0.0000115600000000, 0.0028048800000000 ] - [ 0.0004763000000000, -0.0000115600000000, 0.0028048800000000 ] - [ 0.0005166800000000, -0.0000214100000000, 0.0028084900000000 ] - [ 0.0285077800000000, 0.0000000000000000, 0.0040405800000000 ] - [ 0.0043078400000000, 0.0001438700000000, -0.0021957500000000 ] - [ 0.0039165100000000, 0.0000000000000000, -0.0024852600000000 ] - [ 0.0043078400000000, -0.0001438700000000, -0.0021957500000000 ] - [ 0.0034749200000000, 0.0000000000000000, -0.0028074100000000 ] - [ 0.0034592900000000, 0.0000245500000000, -0.0028237500000000 ] - [ 0.0034355100000000, 0.0000000000000000, -0.0028477900000000 ] - [ 0.0034592900000000, -0.0000245500000000, -0.0028237500000000 ] - [ -0.0036384500000000, 0.0000545800000000, 0.0024483800000000 ] - [ -0.0035541200000000, 0.0000433100000000, 0.0027179600000000 ] - [ -0.0035541200000000, -0.0000433100000000, 0.0027179600000000 ] - [ -0.0036384500000000, -0.0000545800000000, 0.0024483800000000 ] - [ -0.0056191500000000, 0.0018291600000000, 0.0036925900000000 ] - [ -0.0034417500000000, 0.0000773800000000, 0.0027904000000000 ] - [ -0.0034417500000000, -0.0000773800000000, 0.0027904000000000 ] - [ -0.0056191500000000, -0.0018291600000000, 0.0036925900000000 ] - [ 0.0051838400000000, -0.0000682100000000, -0.0009858100000000 ] - [ 0.0055509100000000, -0.0000064700000000, -0.0013073100000000 ] - [ 0.0055509100000000, 0.0000064700000000, -0.0013073100000000 ] - [ 0.0051838400000000, 0.0000682100000000, -0.0009858100000000 ] - [ 0.0057846600000000, 0.0000138600000000, -0.0015455600000000 ] - [ 0.0057605300000000, 0.0000056700000000, -0.0015244200000000 ] - [ 0.0057605300000000, -0.0000056700000000, -0.0015244200000000 ] - [ 0.0057846600000000, -0.0000138600000000, -0.0015455600000000 ] - [ -0.0057503300000000, 0.0000000000000000, 0.0014085700000000 ] - [ -0.0057148000000000, 0.0000155100000000, 0.0013985700000000 ] - [ -0.0056620100000000, 0.0000000000000000, 0.0014195200000000 ] - [ -0.0057148000000000, -0.0000155100000000, 0.0013985700000000 ] - [ -0.0059563200000000, 0.0000000000000000, 0.0016587300000000 ] - [ -0.0060798200000000, 0.0000099800000000, 0.0015511700000000 ] - [ -0.0059185300000000, 0.0000000000000000, 0.0015507300000000 ] - [ -0.0060798200000000, -0.0000099800000000, 0.0015511700000000 ] - [ -0.0005421600000000, 0.0000149700000000, -0.0027967200000000 ] - [ -0.0005210200000000, -0.0000900100000000, -0.0027409700000000 ] - [ -0.0005210200000000, 0.0000900100000000, -0.0027409700000000 ] - [ -0.0005421600000000, -0.0000149700000000, -0.0027967200000000 ] - [ -0.0005458500000000, 0.0000092500000000, -0.0031142800000000 ] - [ -0.0005533600000000, -0.0000133000000000, -0.0031801700000000 ] - [ -0.0005533600000000, 0.0000133000000000, -0.0031801700000000 ] - [ -0.0005458500000000, -0.0000092500000000, -0.0031142800000000 ] - [ 0.0003968600000000, 0.0000000000000000, 0.0029463800000000 ] - [ 0.0004490900000000, 0.0000400900000000, 0.0029323300000000 ] - [ 0.0004208300000000, 0.0000000000000000, 0.0029084700000000 ] - [ 0.0004490900000000, -0.0000400900000000, 0.0029323300000000 ] - [ 0.0004652100000000, 0.0000000000000000, 0.0027737700000000 ] - [ 0.0004387200000000, 0.0000023000000000, 0.0027438200000000 ] - [ 0.0005480700000000, 0.0000000000000000, 0.0026717300000000 ] - [ 0.0004387200000000, -0.0000023000000000, 0.0027438200000000 ] - [ 0.0032957200000000, 0.0000835300000000, -0.0028115100000000 ] - [ 0.0031608100000000, 0.0001611800000000, -0.0028476700000000 ] - [ 0.0031608100000000, -0.0001611800000000, -0.0028476700000000 ] - [ 0.0032957200000000, -0.0000835300000000, -0.0028115100000000 ] - [ 0.0033766100000000, 0.0000476300000000, -0.0029072000000000 ] - [ 0.0033763400000000, 0.0000276000000000, -0.0029074100000000 ] - [ 0.0033763400000000, -0.0000276000000000, -0.0029074100000000 ] - [ 0.0033766100000000, -0.0000476300000000, -0.0029072000000000 ] - [ -0.0034866700000000, 0.0000000000000000, 0.0027839700000000 ] - [ -0.0034835300000000, 0.0000201100000000, 0.0027750300000000 ] - [ -0.0034648900000000, 0.0000000000000000, 0.0027757800000000 ] - [ -0.0034835300000000, -0.0000201100000000, 0.0027750300000000 ] - [ -0.0038630100000000, 0.0000000000000000, 0.0025251200000000 ] - [ -0.0060774200000000, -0.0034471900000000, 0.0012119200000000 ] - [ -0.0035790900000000, 0.0000000000000000, 0.0027658900000000 ] - [ -0.0060774200000000, 0.0034471900000000, 0.0012119200000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000001900000000, 0.0002339400000000, -0.0000000300000000 ] - [ 0.0000431600000000, -0.0000457600000000, 0.0000472200000000 ] - [ 0.0000001800000000, -0.0001458300000000, 0.0000006100000000 ] - [ -0.0000442100000000, -0.0000465000000000, -0.0000471300000000 ] - [ -0.0000049600000000, 0.0007250900000000, 0.0000013300000000 ] - [ 0.0001415700000000, -0.0002796400000000, 0.0000309200000000 ] - [ -0.0000004500000000, -0.0006871100000000, 0.0000002300000000 ] - [ -0.0001449200000000, -0.0002836300000000, -0.0000299100000000 ] - [ -0.0001982100000000, 0.0008680700000000, 0.0057254300000000 ] - [ -0.0003866100000000, -0.0002680000000000, 0.0061168300000000 ] - [ -0.0001930400000000, -0.0002869400000000, 0.0057304700000000 ] - [ -0.0000013500000000, -0.0002675100000000, 0.0053450800000000 ] - [ -0.0001961600000000, 0.0013555400000000, 0.0057420000000000 ] - [ 0.0001457700000000, -0.0003011800000000, 0.0055194600000000 ] - [ -0.0001925300000000, -0.0004871900000000, 0.0057295800000000 ] - [ -0.0005314200000000, -0.0003053800000000, 0.0059417900000000 ] - [ 0.0010215400000000, 0.0003071500000000, -0.0048070900000000 ] - [ 0.0002315900000000, -0.0007852900000000, -0.0055730000000000 ] - [ 0.0001554000000000, -0.0007862600000000, -0.0058863200000000 ] - [ -0.0006585700000000, 0.0002628300000000, -0.0066974000000000 ] - [ 0.0001782600000000, 0.0001305700000000, -0.0057380300000000 ] - [ 0.0002323500000000, -0.0001424300000000, -0.0058017400000000 ] - [ 0.0001531600000000, -0.0001432200000000, -0.0056589200000000 ] - [ 0.0002070400000000, 0.0001295300000000, -0.0057208600000000 ] - [ 0.0000048700000000, 0.0000611300000000, 0.0000137500000000 ] - [ -0.0000245100000000, -0.0000535800000000, 0.0000377500000000 ] - [ 0.0000245000000000, -0.0000539100000000, -0.0000384400000000 ] - [ -0.0000031000000000, 0.0000607100000000, -0.0000146600000000 ] - [ 0.0027186200000000, 0.0053658400000000, 0.0012075200000000 ] - [ 0.0005954000000000, -0.0020032500000000, 0.0002616000000000 ] - [ -0.0005948700000000, -0.0019990200000000, -0.0002611400000000 ] - [ -0.0024980200000000, 0.0051591000000000, -0.0011232500000000 ] - [ -0.0001762700000000, 0.0001975500000000, 0.0058226800000000 ] - [ -0.0001805700000000, -0.0001758600000000, 0.0058195100000000 ] - [ -0.0002057400000000, -0.0001758000000000, 0.0056404900000000 ] - [ -0.0002094800000000, 0.0001972300000000, 0.0056369900000000 ] - [ -0.0004407700000000, 0.0008792500000000, 0.0053860700000000 ] - [ -0.0006774200000000, -0.0012439800000000, 0.0047136000000000 ] - [ 0.0002893700000000, -0.0012422300000000, 0.0067411700000000 ] - [ 0.0000540000000000, 0.0008767900000000, 0.0060728600000000 ] - [ 0.0001930300000000, 0.0009977000000000, -0.0057305300000000 ] - [ -0.0002085800000000, -0.0003111400000000, -0.0052876800000000 ] - [ 0.0001927300000000, -0.0006564700000000, -0.0057292800000000 ] - [ 0.0005945500000000, -0.0003125300000000, -0.0061714500000000 ] - [ 0.0001928900000000, 0.0001830800000000, -0.0057304100000000 ] - [ 0.0001874800000000, 0.0000723800000000, -0.0059785300000000 ] - [ 0.0001930800000000, -0.0003217900000000, -0.0057312600000000 ] - [ 0.0001978700000000, 0.0000715100000000, -0.0054839700000000 ] - [ 0.0056687700000000, -0.0002099200000000, -0.0013984100000000 ] - [ 0.0051674700000000, 0.0006731800000000, -0.0012032700000000 ] - [ 0.0056640800000000, 0.0003661800000000, -0.0014025400000000 ] - [ 0.0061604500000000, 0.0006710600000000, -0.0016015000000000 ] - [ 0.0056648000000000, -0.0000829900000000, -0.0014026800000000 ] - [ 0.0057104100000000, -0.0000183700000000, -0.0014569800000000 ] - [ 0.0056650500000000, 0.0001034800000000, -0.0014028500000000 ] - [ 0.0056196400000000, -0.0000179200000000, -0.0013484400000000 ] - [ -0.0057088500000000, -0.0001342500000000, 0.0014000700000000 ] - [ -0.0056183200000000, 0.0001406600000000, 0.0013486200000000 ] - [ -0.0057108100000000, 0.0001408300000000, 0.0014571400000000 ] - [ -0.0056205500000000, -0.0001335500000000, 0.0014065100000000 ] - [ -0.0063575800000000, 0.0000164900000000, 0.0022669100000000 ] - [ -0.0058556800000000, 0.0001145000000000, 0.0014965300000000 ] - [ -0.0054750600000000, 0.0001151800000000, 0.0013095300000000 ] - [ -0.0049698000000000, 0.0000156600000000, 0.0005449500000000 ] - [ -0.0004685900000000, 0.0000021900000000, -0.0028613500000000 ] - [ -0.0002164500000000, 0.0004798300000000, -0.0031691300000000 ] - [ -0.0004725900000000, 0.0002932900000000, -0.0028755800000000 ] - [ -0.0007270900000000, 0.0004794400000000, -0.0025814000000000 ] - [ -0.0004731300000000, -0.0001109900000000, -0.0028772000000000 ] - [ -0.0005538300000000, 0.0000572600000000, -0.0027778800000000 ] - [ -0.0004729400000000, 0.0000666800000000, -0.0028749200000000 ] - [ -0.0003918800000000, 0.0000576100000000, -0.0029730000000000 ] - [ 0.0000549800000000, -0.0001235900000000, 0.0010420000000000 ] - [ 0.0004804000000000, 0.0000771200000000, 0.0027464200000000 ] - [ 0.0004653500000000, 0.0000776300000000, 0.0030029300000000 ] - [ 0.0008863700000000, -0.0001231200000000, 0.0046950300000000 ] - [ 0.0005188700000000, -0.0001802200000000, 0.0028187300000000 ] - [ 0.0004732800000000, 0.0001460400000000, 0.0029100300000000 ] - [ 0.0004728200000000, 0.0001470200000000, 0.0028399100000000 ] - [ 0.0004277900000000, -0.0001776800000000, 0.0029302500000000 ] - [ 0.0032779700000000, -0.0233292100000000, -0.0028712000000000 ] - [ 0.0036261800000000, 0.0009850300000000, -0.0028329900000000 ] - [ 0.0034756000000000, 0.0006320000000000, -0.0027810900000000 ] - [ 0.0033392900000000, 0.0009469900000000, -0.0027219800000000 ] - [ 0.0034752800000000, -0.0000745100000000, -0.0027810000000000 ] - [ 0.0035003500000000, 0.0000109000000000, -0.0027581200000000 ] - [ 0.0034757700000000, 0.0000424200000000, -0.0027806600000000 ] - [ 0.0034507900000000, 0.0000112200000000, -0.0028034000000000 ] - [ -0.0035317400000000, -0.0000444500000000, 0.0025018500000000 ] - [ -0.0035189200000000, 0.0000723900000000, 0.0027301400000000 ] - [ -0.0034319100000000, 0.0000726300000000, 0.0028312900000000 ] - [ -0.0034181200000000, -0.0000433200000000, 0.0030604900000000 ] - [ -0.0052931800000000, 0.0011014900000000, 0.0034669500000000 ] - [ -0.0035532700000000, 0.0002451500000000, 0.0027820600000000 ] - [ -0.0033982400000000, 0.0002469200000000, 0.0027789900000000 ] - [ -0.0016812400000000, 0.0010910500000000, 0.0021099900000000 ] - [ 0.0063061000000000, -0.0001330700000000, -0.0022081300000000 ] - [ 0.0058444900000000, 0.0001291400000000, -0.0015654200000000 ] - [ 0.0054859700000000, 0.0001294800000000, -0.0012405300000000 ] - [ 0.0050268800000000, -0.0001348200000000, -0.0005997400000000 ] - [ 0.0056587700000000, -0.0000761100000000, -0.0013997200000000 ] - [ 0.0056939700000000, 0.0000765300000000, -0.0014335800000000 ] - [ 0.0056351500000000, 0.0000768400000000, -0.0013711200000000 ] - [ 0.0056701100000000, -0.0000757300000000, -0.0014047100000000 ] - [ -0.0056646200000000, -0.0001140000000000, 0.0014030500000000 ] - [ -0.0057419700000000, -0.0000055300000000, 0.0014227700000000 ] - [ -0.0056646800000000, 0.0001126800000000, 0.0014028800000000 ] - [ -0.0055875600000000, -0.0000054400000000, 0.0013825900000000 ] - [ -0.0056638400000000, -0.0002854700000000, 0.0014022200000000 ] - [ -0.0056873500000000, 0.0000027900000000, 0.0015867900000000 ] - [ -0.0056643300000000, 0.0004485300000000, 0.0014020900000000 ] - [ -0.0056415500000000, 0.0000039900000000, 0.0012174500000000 ] - [ -0.0005021800000000, -0.0001826100000000, -0.0028621200000000 ] - [ -0.0004953000000000, 0.0002297300000000, -0.0029727700000000 ] - [ -0.0004506900000000, 0.0002302200000000, -0.0027773100000000 ] - [ -0.0004435300000000, -0.0001824400000000, -0.0028881600000000 ] - [ -0.0004736400000000, -0.0000726800000000, -0.0027788900000000 ] - [ -0.0003503400000000, 0.0000667300000000, -0.0024084400000000 ] - [ -0.0005945400000000, 0.0000672100000000, -0.0033387300000000 ] - [ -0.0004716700000000, -0.0000725300000000, -0.0029701200000000 ] - [ 0.0004727600000000, -0.0001852200000000, 0.0028756300000000 ] - [ 0.0005295900000000, 0.0000166400000000, 0.0027413000000000 ] - [ 0.0004730000000000, 0.0001175500000000, 0.0028753400000000 ] - [ 0.0004162500000000, 0.0000168400000000, 0.0030090300000000 ] - [ 0.0004725600000000, -0.0001914500000000, 0.0028754600000000 ] - [ 0.0006456300000000, 0.0000140900000000, 0.0029222000000000 ] - [ 0.0004723200000000, 0.0004770500000000, 0.0028758900000000 ] - [ 0.0003001100000000, 0.0000145500000000, 0.0028286200000000 ] - [ 0.0035597900000000, -0.0001939200000000, -0.0027519900000000 ] - [ 0.0036363700000000, 0.0005577600000000, -0.0028254100000000 ] - [ 0.0033158500000000, 0.0005577800000000, -0.0027352900000000 ] - [ 0.0033920100000000, -0.0001927800000000, -0.0028093100000000 ] - [ 0.0035234700000000, -0.0000770100000000, -0.0027356600000000 ] - [ 0.0035038200000000, 0.0000734200000000, -0.0027029700000000 ] - [ 0.0034475400000000, 0.0000739200000000, -0.0028577700000000 ] - [ 0.0034278000000000, -0.0000768400000000, -0.0028253400000000 ] - [ -0.0034756600000000, -0.0000614900000000, 0.0027807500000000 ] - [ -0.0034962300000000, -0.0000179400000000, 0.0027451100000000 ] - [ -0.0034756300000000, 0.0000930900000000, 0.0027808200000000 ] - [ -0.0034552000000000, -0.0000173500000000, 0.0028163600000000 ] - [ -0.0034761700000000, -0.0025057500000000, 0.0027809000000000 ] - [ -0.0000092000000000, 0.0052695100000000, 0.0049220600000000 ] - [ -0.0034737300000000, 0.0015389000000000, 0.0027813600000000 ] - [ -0.0069291600000000, 0.0052462700000000, 0.0006489300000000 ]- atom: 81 displacement: [ -0.0003655794705154, 0.0000000000000000, 0.0099933153483085 ] forces: - [ -0.0002867500000000, 0.0000000000000000, -0.0002765100000000 ] - [ -0.0002154000000000, 0.0002177200000000, -0.0001971100000000 ] - [ -0.0000342300000000, 0.0000000000000000, -0.0001468000000000 ] - [ -0.0002154000000000, -0.0002177200000000, -0.0001971100000000 ] - [ -0.0003492900000000, 0.0000000000000000, 0.0004991200000000 ] - [ -0.0001546000000000, -0.0000838900000000, 0.0005375600000000 ] - [ -0.0001058900000000, 0.0000000000000000, 0.0002271600000000 ] - [ -0.0001546000000000, 0.0000838900000000, 0.0005375600000000 ] - [ -0.0005836500000000, 0.0000000000000000, 0.0041462900000000 ] - [ -0.0000571300000000, 0.0005073900000000, 0.0055038300000000 ] - [ -0.0002237600000000, 0.0000000000000000, 0.0056972100000000 ] - [ -0.0000571300000000, -0.0005073900000000, 0.0055038300000000 ] - [ 0.0007991400000000, 0.0000000000000000, 0.0044484100000000 ] - [ 0.0001216800000000, -0.0002309900000000, 0.0057035300000000 ] - [ -0.0001204200000000, 0.0000000000000000, 0.0056829300000000 ] - [ 0.0001216800000000, 0.0002309900000000, 0.0057035300000000 ] - [ -0.0004631600000000, 0.0010458100000000, -0.0056936600000000 ] - [ 0.0002994000000000, 0.0002557800000000, -0.0053953300000000 ] - [ 0.0002994000000000, -0.0002557800000000, -0.0053953300000000 ] - [ -0.0004631600000000, -0.0010458100000000, -0.0056936600000000 ] - [ 0.0002619500000000, 0.0000016400000000, -0.0060488700000000 ] - [ 0.0002237300000000, -0.0000199900000000, -0.0059127700000000 ] - [ 0.0002237300000000, 0.0000199900000000, -0.0059127700000000 ] - [ 0.0002619500000000, -0.0000016400000000, -0.0060488700000000 ] - [ 0.0001658200000000, 0.0000092400000000, -0.0003785300000000 ] - [ 0.0000432200000000, 0.0000273700000000, -0.0002157700000000 ] - [ 0.0000432200000000, -0.0000273700000000, -0.0002157700000000 ] - [ 0.0001658200000000, -0.0000092400000000, -0.0003785300000000 ] - [ 0.0012701900000000, 0.0007231200000000, 0.0022341800000000 ] - [ 0.0004809900000000, -0.0004337300000000, 0.0003283900000000 ] - [ 0.0004809900000000, 0.0004337300000000, 0.0003283900000000 ] - [ 0.0012701900000000, -0.0007231200000000, 0.0022341800000000 ] - [ -0.0002796300000000, 0.0000311800000000, 0.0057371700000000 ] - [ -0.0002241900000000, 0.0000552000000000, 0.0057180400000000 ] - [ -0.0002241900000000, -0.0000552000000000, 0.0057180400000000 ] - [ -0.0002796300000000, -0.0000311800000000, 0.0057371700000000 ] - [ -0.0005168500000000, 0.0000875700000000, 0.0053537200000000 ] - [ -0.0004836900000000, -0.0003040400000000, 0.0052901000000000 ] - [ -0.0004836900000000, 0.0003040400000000, 0.0052901000000000 ] - [ -0.0005168500000000, -0.0000875700000000, 0.0053537200000000 ] - [ 0.0000262600000000, 0.0000000000000000, -0.0055537900000000 ] - [ 0.0002021300000000, 0.0002249100000000, -0.0054887900000000 ] - [ 0.0001201800000000, 0.0000000000000000, -0.0055249300000000 ] - [ 0.0002021300000000, -0.0002249100000000, -0.0054887900000000 ] - [ 0.0002293400000000, 0.0000000000000000, -0.0059867800000000 ] - [ 0.0002148500000000, 0.0000400300000000, -0.0060236700000000 ] - [ 0.0002174200000000, 0.0000000000000000, -0.0059977500000000 ] - [ 0.0002148500000000, -0.0000400300000000, -0.0060236700000000 ] - [ 0.0063934300000000, 0.0000000000000000, -0.0012079800000000 ] - [ 0.0062648100000000, -0.0006462700000000, -0.0017838300000000 ] - [ 0.0057596400000000, 0.0000000000000000, -0.0015276000000000 ] - [ 0.0062648100000000, 0.0006462700000000, -0.0017838300000000 ] - [ 0.0055735900000000, 0.0000000000000000, -0.0012794400000000 ] - [ 0.0055945200000000, 0.0000019300000000, -0.0013058100000000 ] - [ 0.0055907200000000, 0.0000000000000000, -0.0013099000000000 ] - [ 0.0055945200000000, -0.0000019300000000, -0.0013058100000000 ] - [ -0.0058736300000000, -0.0002456300000000, 0.0017241800000000 ] - [ -0.0057962900000000, -0.0001214200000000, 0.0015310900000000 ] - [ -0.0057962900000000, 0.0001214200000000, 0.0015310900000000 ] - [ -0.0058736300000000, 0.0002456300000000, 0.0017241800000000 ] - [ -0.0054844200000000, 0.0007245500000000, 0.0020219500000000 ] - [ -0.0057149300000000, 0.0000271500000000, 0.0014124100000000 ] - [ -0.0057149300000000, -0.0000271500000000, 0.0014124100000000 ] - [ -0.0054844200000000, -0.0007245500000000, 0.0020219500000000 ] - [ 0.0010458300000000, 0.0000000000000000, 0.0028166900000000 ] - [ -0.0007437000000000, -0.0004965400000000, -0.0026352700000000 ] - [ -0.0004850200000000, 0.0000000000000000, -0.0028502100000000 ] - [ -0.0007437000000000, 0.0004965400000000, -0.0026352700000000 ] - [ -0.0004881800000000, 0.0000000000000000, -0.0027840300000000 ] - [ -0.0005410400000000, 0.0000415000000000, -0.0027811200000000 ] - [ -0.0004887400000000, 0.0000000000000000, -0.0028243800000000 ] - [ -0.0005410400000000, -0.0000415000000000, -0.0027811200000000 ] - [ 0.0007678600000000, -0.0000389900000000, 0.0042435500000000 ] - [ 0.0004545700000000, -0.0000499400000000, 0.0027302200000000 ] - [ 0.0004545700000000, 0.0000499400000000, 0.0027302200000000 ] - [ 0.0007678600000000, 0.0000389900000000, 0.0042435500000000 ] - [ 0.0003876700000000, 0.0001427500000000, 0.0030695400000000 ] - [ 0.0004507200000000, 0.0000360900000000, 0.0029922300000000 ] - [ 0.0004507200000000, -0.0000360900000000, 0.0029922300000000 ] - [ 0.0003876700000000, -0.0001427500000000, 0.0030695400000000 ] - [ -0.0025870200000000, 0.0000000000000000, -0.0163865200000000 ] - [ 0.0029173700000000, 0.0000597300000000, -0.0031456500000000 ] - [ 0.0031957500000000, 0.0000000000000000, -0.0030125500000000 ] - [ 0.0029173700000000, -0.0000597300000000, -0.0031456500000000 ] - [ 0.0035028800000000, 0.0000000000000000, -0.0026672300000000 ] - [ 0.0035183100000000, -0.0000214000000000, -0.0026983800000000 ] - [ 0.0035413700000000, 0.0000000000000000, -0.0027092100000000 ] - [ 0.0035183100000000, 0.0000214000000000, -0.0026983800000000 ] - [ -0.0031486200000000, -0.0002749200000000, 0.0032819300000000 ] - [ -0.0034155400000000, -0.0000487000000000, 0.0028323800000000 ] - [ -0.0034155400000000, 0.0000487000000000, 0.0028323800000000 ] - [ -0.0031486200000000, 0.0002749200000000, 0.0032819300000000 ] - [ -0.0044531300000000, 0.0007464600000000, 0.0029481200000000 ] - [ -0.0034842000000000, 0.0000045400000000, 0.0027539900000000 ] - [ -0.0034842000000000, -0.0000045400000000, 0.0027539900000000 ] - [ -0.0044531300000000, -0.0007464600000000, 0.0029481200000000 ] - [ 0.0054892600000000, -0.0005152300000000, -0.0019276400000000 ] - [ 0.0057706300000000, -0.0000074700000000, -0.0015074400000000 ] - [ 0.0057706300000000, 0.0000074700000000, -0.0015074400000000 ] - [ 0.0054892600000000, 0.0005152300000000, -0.0019276400000000 ] - [ 0.0055247500000000, -0.0000039100000000, -0.0012423800000000 ] - [ 0.0055874300000000, -0.0000025100000000, -0.0012929000000000 ] - [ 0.0055874300000000, 0.0000025100000000, -0.0012929000000000 ] - [ 0.0055247500000000, 0.0000039100000000, -0.0012423800000000 ] - [ -0.0055954900000000, 0.0000000000000000, 0.0014158300000000 ] - [ -0.0056099900000000, -0.0000113100000000, 0.0014044900000000 ] - [ -0.0056832000000000, 0.0000000000000000, 0.0014506500000000 ] - [ -0.0056099900000000, 0.0000113100000000, 0.0014044900000000 ] - [ -0.0054719600000000, 0.0000000000000000, 0.0012523300000000 ] - [ -0.0054885000000000, 0.0000184000000000, 0.0012917800000000 ] - [ -0.0054867300000000, 0.0000000000000000, 0.0012869700000000 ] - [ -0.0054885000000000, -0.0000184000000000, 0.0012917800000000 ] - [ -0.0004354700000000, -0.0000203900000000, -0.0029200900000000 ] - [ -0.0004786800000000, -0.0000920400000000, -0.0028547000000000 ] - [ -0.0004786800000000, 0.0000920400000000, -0.0028547000000000 ] - [ -0.0004354700000000, 0.0000203900000000, -0.0029200900000000 ] - [ -0.0004374400000000, -0.0000008000000000, -0.0026774200000000 ] - [ -0.0004065400000000, 0.0000070700000000, -0.0026326800000000 ] - [ -0.0004065400000000, -0.0000070700000000, -0.0026326800000000 ] - [ -0.0004374400000000, 0.0000008000000000, -0.0026774200000000 ] - [ 0.0005381300000000, 0.0000000000000000, 0.0027350200000000 ] - [ 0.0004760800000000, -0.0000120400000000, 0.0027706100000000 ] - [ 0.0004927900000000, 0.0000000000000000, 0.0027779000000000 ] - [ 0.0004760800000000, 0.0000120400000000, 0.0027706100000000 ] - [ 0.0004769600000000, 0.0000000000000000, 0.0029838400000000 ] - [ 0.0005270900000000, -0.0000025700000000, 0.0030055100000000 ] - [ 0.0004064600000000, 0.0000000000000000, 0.0030698100000000 ] - [ 0.0005270900000000, 0.0000025700000000, 0.0030055100000000 ] - [ 0.0034991000000000, -0.0000255200000000, -0.0028405100000000 ] - [ 0.0035293200000000, 0.0000505500000000, -0.0029914200000000 ] - [ 0.0035293200000000, -0.0000505500000000, -0.0029914200000000 ] - [ 0.0034991000000000, 0.0000255200000000, -0.0028405100000000 ] - [ 0.0035985400000000, -0.0000428200000000, -0.0026392700000000 ] - [ 0.0035984700000000, -0.0000756700000000, -0.0026314400000000 ] - [ 0.0035984700000000, 0.0000756700000000, -0.0026314400000000 ] - [ 0.0035985400000000, 0.0000428200000000, -0.0026392700000000 ] - [ -0.0034790100000000, 0.0000000000000000, 0.0027914800000000 ] - [ -0.0034699600000000, -0.0000347100000000, 0.0028063100000000 ] - [ -0.0034703000000000, 0.0000000000000000, 0.0027928600000000 ] - [ -0.0034699600000000, 0.0000347100000000, 0.0028063100000000 ] - [ -0.0032239000000000, 0.0000000000000000, 0.0030505300000000 ] - [ -0.0020033700000000, 0.0019990800000000, 0.0036993500000000 ] - [ -0.0034670300000000, 0.0000000000000000, 0.0027931800000000 ] - [ -0.0020033700000000, -0.0019990800000000, 0.0036993500000000 ]- atom: 81 displacement: [ 0.0003655794705154, 0.0000000000000000, -0.0099933153483085 ] forces: - [ 0.0002900700000000, 0.0000000000000000, 0.0002783700000000 ] - [ 0.0002183800000000, -0.0002206400000000, 0.0001978800000000 ] - [ 0.0000356000000000, 0.0000000000000000, 0.0001474700000000 ] - [ 0.0002183800000000, 0.0002206400000000, 0.0001978800000000 ] - [ 0.0003476300000000, 0.0000000000000000, -0.0005028300000000 ] - [ 0.0001547500000000, 0.0000842700000000, -0.0005405600000000 ] - [ 0.0001067800000000, 0.0000000000000000, -0.0002277400000000 ] - [ 0.0001547500000000, -0.0000842700000000, -0.0005405600000000 ] - [ 0.0002086800000000, 0.0000000000000000, 0.0073266100000000 ] - [ -0.0003306300000000, -0.0005130700000000, 0.0059567000000000 ] - [ -0.0001628900000000, 0.0000000000000000, 0.0057624300000000 ] - [ -0.0003306300000000, 0.0005130700000000, 0.0059567000000000 ] - [ -0.0011848300000000, 0.0000000000000000, 0.0070048400000000 ] - [ -0.0005062900000000, 0.0002299400000000, 0.0057598900000000 ] - [ -0.0002668600000000, 0.0000000000000000, 0.0057779200000000 ] - [ -0.0005062900000000, -0.0002299400000000, 0.0057598900000000 ] - [ 0.0008279400000000, -0.0010181800000000, -0.0057967300000000 ] - [ 0.0000866300000000, -0.0002570600000000, -0.0060680400000000 ] - [ 0.0000866300000000, 0.0002570600000000, -0.0060680400000000 ] - [ 0.0008279400000000, 0.0010181800000000, -0.0057967300000000 ] - [ 0.0001241700000000, -0.0000017200000000, -0.0054108300000000 ] - [ 0.0001632900000000, 0.0000187200000000, -0.0055460900000000 ] - [ 0.0001632900000000, -0.0000187200000000, -0.0055460900000000 ] - [ 0.0001241700000000, 0.0000017200000000, -0.0054108300000000 ] - [ -0.0001676600000000, -0.0000094000000000, 0.0003818800000000 ] - [ -0.0000440100000000, -0.0000275600000000, 0.0002165400000000 ] - [ -0.0000440100000000, 0.0000275600000000, 0.0002165400000000 ] - [ -0.0001676600000000, 0.0000094000000000, 0.0003818800000000 ] - [ -0.0012628300000000, -0.0007109500000000, -0.0022354000000000 ] - [ -0.0004829300000000, 0.0004377400000000, -0.0003298300000000 ] - [ -0.0004829300000000, -0.0004377400000000, -0.0003298300000000 ] - [ -0.0012628300000000, 0.0007109500000000, -0.0022354000000000 ] - [ -0.0001065700000000, -0.0000318300000000, 0.0057221500000000 ] - [ -0.0001623800000000, -0.0000562100000000, 0.0057408100000000 ] - [ -0.0001623800000000, 0.0000562100000000, 0.0057408100000000 ] - [ -0.0001065700000000, 0.0000318300000000, 0.0057221500000000 ] - [ 0.0001324900000000, -0.0000891900000000, 0.0061108800000000 ] - [ 0.0001001200000000, 0.0003058800000000, 0.0061765900000000 ] - [ 0.0001001200000000, -0.0003058800000000, 0.0061765900000000 ] - [ 0.0001324900000000, 0.0000891900000000, 0.0061108800000000 ] - [ 0.0003621500000000, 0.0000000000000000, -0.0059090000000000 ] - [ 0.0001861300000000, -0.0002256300000000, -0.0059753200000000 ] - [ 0.0002669000000000, 0.0000000000000000, -0.0059376800000000 ] - [ 0.0001861300000000, 0.0002256300000000, -0.0059753200000000 ] - [ 0.0001564600000000, 0.0000000000000000, -0.0054720600000000 ] - [ 0.0001712300000000, -0.0000407200000000, -0.0054352200000000 ] - [ 0.0001693400000000, 0.0000000000000000, -0.0054605300000000 ] - [ 0.0001712300000000, 0.0000407200000000, -0.0054352200000000 ] - [ 0.0049236400000000, 0.0000000000000000, -0.0016015000000000 ] - [ 0.0050607000000000, 0.0006490200000000, -0.0010188500000000 ] - [ 0.0055692300000000, 0.0000000000000000, -0.0012773000000000 ] - [ 0.0050607000000000, -0.0006490200000000, -0.0010188500000000 ] - [ 0.0057564900000000, 0.0000000000000000, -0.0015275100000000 ] - [ 0.0057358800000000, -0.0000013100000000, -0.0015008100000000 ] - [ 0.0057391200000000, 0.0000000000000000, -0.0014966600000000 ] - [ 0.0057358800000000, 0.0000013100000000, -0.0015008100000000 ] - [ -0.0054546000000000, 0.0002488100000000, 0.0010781500000000 ] - [ -0.0055326600000000, 0.0001224300000000, 0.0012745800000000 ] - [ -0.0055326600000000, -0.0001224300000000, 0.0012745800000000 ] - [ -0.0054546000000000, -0.0002488100000000, 0.0010781500000000 ] - [ -0.0058321400000000, -0.0007010900000000, 0.0008047800000000 ] - [ -0.0056141200000000, -0.0000270600000000, 0.0013931700000000 ] - [ -0.0056141200000000, 0.0000270600000000, 0.0013931700000000 ] - [ -0.0058321400000000, 0.0007010900000000, 0.0008047800000000 ] - [ -0.0020106300000000, 0.0000000000000000, -0.0087368300000000 ] - [ -0.0002000600000000, 0.0004999000000000, -0.0031167500000000 ] - [ -0.0004616000000000, 0.0000000000000000, -0.0029008100000000 ] - [ -0.0002000600000000, -0.0004999000000000, -0.0031167500000000 ] - [ -0.0004562400000000, 0.0000000000000000, -0.0029684300000000 ] - [ -0.0004062400000000, -0.0000400400000000, -0.0029703500000000 ] - [ -0.0004577800000000, 0.0000000000000000, -0.0029279500000000 ] - [ -0.0004062400000000, 0.0000400400000000, -0.0029703500000000 ] - [ 0.0001755900000000, 0.0000402200000000, 0.0014964100000000 ] - [ 0.0004921300000000, 0.0000504800000000, 0.0030230100000000 ] - [ 0.0004921300000000, -0.0000504800000000, 0.0030230100000000 ] - [ 0.0001755900000000, -0.0000402200000000, 0.0014964100000000 ] - [ 0.0005588200000000, -0.0001408900000000, 0.0026829800000000 ] - [ 0.0004960200000000, -0.0000359700000000, 0.0027583700000000 ] - [ 0.0004960200000000, 0.0000359700000000, 0.0027583700000000 ] - [ 0.0005588200000000, 0.0001408900000000, 0.0026829800000000 ] - [ 0.0095883100000000, 0.0000000000000000, 0.0110707800000000 ] - [ 0.0040332800000000, -0.0000617000000000, -0.0024140700000000 ] - [ 0.0037567700000000, 0.0000000000000000, -0.0025477900000000 ] - [ 0.0040332800000000, 0.0000617000000000, -0.0024140700000000 ] - [ 0.0034485800000000, 0.0000000000000000, -0.0028949400000000 ] - [ 0.0034327800000000, 0.0000218000000000, -0.0028636500000000 ] - [ 0.0034097500000000, 0.0000000000000000, -0.0028530700000000 ] - [ 0.0034327800000000, -0.0000218000000000, -0.0028636500000000 ] - [ -0.0038067600000000, 0.0002792500000000, 0.0022754300000000 ] - [ -0.0035358600000000, 0.0000491200000000, 0.0027293500000000 ] - [ -0.0035358600000000, -0.0000491200000000, 0.0027293500000000 ] - [ -0.0038067600000000, -0.0002792500000000, 0.0022754300000000 ] - [ -0.0025014600000000, -0.0007414800000000, 0.0026101900000000 ] - [ -0.0034674900000000, -0.0000042700000000, 0.0028072900000000 ] - [ -0.0034674900000000, 0.0000042700000000, 0.0028072900000000 ] - [ -0.0025014600000000, 0.0007414800000000, 0.0026101900000000 ] - [ 0.0058466300000000, 0.0005181600000000, -0.0008821800000000 ] - [ 0.0055583100000000, 0.0000075600000000, -0.0012977500000000 ] - [ 0.0055583100000000, -0.0000075600000000, -0.0012977500000000 ] - [ 0.0058466300000000, -0.0005181600000000, -0.0008821800000000 ] - [ 0.0058069000000000, 0.0000040300000000, -0.0015653500000000 ] - [ 0.0057430400000000, 0.0000025800000000, -0.0015139900000000 ] - [ 0.0057430400000000, -0.0000025800000000, -0.0015139900000000 ] - [ 0.0058069000000000, -0.0000040300000000, -0.0015653500000000 ] - [ -0.0057350100000000, 0.0000000000000000, 0.0013909200000000 ] - [ -0.0057207800000000, 0.0000116800000000, 0.0014020400000000 ] - [ -0.0056465100000000, 0.0000000000000000, 0.0013560400000000 ] - [ -0.0057207800000000, -0.0000116800000000, 0.0014020400000000 ] - [ -0.0058583800000000, 0.0000000000000000, 0.0015545600000000 ] - [ -0.0058426900000000, -0.0000183000000000, 0.0015144000000000 ] - [ -0.0058452400000000, 0.0000000000000000, 0.0015196600000000 ] - [ -0.0058426900000000, 0.0000183000000000, 0.0015144000000000 ] - [ -0.0005113600000000, 0.0000209900000000, -0.0028307300000000 ] - [ -0.0004683500000000, 0.0000916800000000, -0.0028957800000000 ] - [ -0.0004683500000000, -0.0000916800000000, -0.0028957800000000 ] - [ -0.0005113600000000, -0.0000209900000000, -0.0028307300000000 ] - [ -0.0005094300000000, 0.0000010300000000, -0.0030758100000000 ] - [ -0.0005403900000000, -0.0000067100000000, -0.0031210900000000 ] - [ -0.0005403900000000, 0.0000067100000000, -0.0031210900000000 ] - [ -0.0005094300000000, -0.0000010300000000, -0.0030758100000000 ] - [ 0.0004085100000000, 0.0000000000000000, 0.0030168100000000 ] - [ 0.0004706900000000, 0.0000122200000000, 0.0029818800000000 ] - [ 0.0004537700000000, 0.0000000000000000, 0.0029753600000000 ] - [ 0.0004706900000000, -0.0000122200000000, 0.0029818800000000 ] - [ 0.0004698200000000, 0.0000000000000000, 0.0027659300000000 ] - [ 0.0004196700000000, 0.0000030400000000, 0.0027450900000000 ] - [ 0.0005409000000000, 0.0000000000000000, 0.0026797900000000 ] - [ 0.0004196700000000, -0.0000030400000000, 0.0027450900000000 ] - [ 0.0034521800000000, 0.0000254300000000, -0.0027206900000000 ] - [ 0.0034215900000000, -0.0000512900000000, -0.0025701600000000 ] - [ 0.0034215900000000, 0.0000512900000000, -0.0025701600000000 ] - [ 0.0034521800000000, -0.0000254300000000, -0.0027206900000000 ] - [ 0.0033517100000000, 0.0000432800000000, -0.0029235700000000 ] - [ 0.0033512400000000, 0.0000768000000000, -0.0029315900000000 ] - [ 0.0033512400000000, -0.0000768000000000, -0.0029315900000000 ] - [ 0.0033517100000000, -0.0000432800000000, -0.0029235700000000 ] - [ -0.0034721700000000, 0.0000000000000000, 0.0027702900000000 ] - [ -0.0034812500000000, 0.0000350600000000, 0.0027553900000000 ] - [ -0.0034809900000000, 0.0000000000000000, 0.0027690600000000 ] - [ -0.0034812500000000, -0.0000350600000000, 0.0027553900000000 ] - [ -0.0037222300000000, 0.0000000000000000, 0.0025114800000000 ] - [ -0.0049626600000000, -0.0020181100000000, 0.0018541600000000 ] - [ -0.0034884200000000, 0.0000000000000000, 0.0027667400000000 ] - [ -0.0049626600000000, 0.0020181100000000, 0.0018541600000000 ]