# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ede59c1-d635-4db3-a419-f0381f23653a/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 Rb2SnO3 / Cmc2_1 (36) / materials id 753798](https://mdr.nims.go.jp/datasets/e955d345-b380-477f-ba05-c6bea62ee0c8) ## 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: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.363146445000000, -3.723013010000000, 0.000000000000000 ] # a - [ 5.363146445000000, 3.723013010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.788131280000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.196487670000000, 0.482151670000000, 0.254172310000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.482151670000000, 0.196487670000000, 0.754172310000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.803512330000000, 0.517848330000000, 0.754172310000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.517848330000000, 0.803512330000000, 0.254172310000000 ] mass: 85.467800 - symbol: Sn # 5 coordinates: [ 0.086868440000000, 0.913131560000000, 0.738410840000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.913131560000000, 0.086868440000000, 0.238410840000000 ] mass: 118.710000 - symbol: O # 7 coordinates: [ 0.114975690000000, 0.136119190000000, 0.493884470000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.136119190000000, 0.114975690000000, 0.993884470000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.346828410000000, 0.653171590000000, 0.705473600000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.653171590000000, 0.346828410000000, 0.205473600000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.885024310000000, 0.863880810000000, 0.993884470000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.863880810000000, 0.885024310000000, 0.493884470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.093228854577735, -0.134299826150755, 0.000000000000000 ] # a* - [ 0.093228854577735, 0.134299826150755, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172767332257191 ] # c*unit_cell: lattice: - [ 10.726292890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.446026020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.788131280000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.839319670000000, 0.642832000000000, 0.254172310000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.839319670000000, 0.357168000000000, 0.754172310000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.160680330000000, 0.357168000000000, 0.754172310000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.160680330000000, 0.642832000000000, 0.254172310000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.339319670000000, 0.142832000000000, 0.254172310000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.339319670000000, 0.857168000000000, 0.754172310000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.660680330000000, 0.857168000000000, 0.754172310000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 8 coordinates: [ 0.660680330000000, 0.142832000000000, 0.254172310000000 ] mass: 85.467800 reduced_to: 4 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.913131560000000, 0.738410840000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.086868440000000, 0.238410840000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.413131560000000, 0.738410840000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.586868440000000, 0.238410840000000 ] mass: 118.710000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.625547440000000, 0.510571750000000, 0.493884470000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.625547440000000, 0.489428250000000, 0.993884470000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.653171590000000, 0.705473600000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.346828410000000, 0.205473600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.374452560000000, 0.489428250000000, 0.993884470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.374452560000000, 0.510571750000000, 0.493884470000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.125547440000000, 0.010571750000000, 0.493884470000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 20 coordinates: [ 0.125547440000000, 0.989428250000000, 0.993884470000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.153171590000000, 0.705473600000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.846828410000000, 0.205473600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.874452560000000, 0.989428250000000, 0.993884470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.874452560000000, 0.010571750000000, 0.493884470000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 10.726292890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.892052039999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.576262560000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.839319670000000, 0.321416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.839319670000000, 0.821416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.839319670000000, 0.321416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.839319670000000, 0.821416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.839319670000000, 0.178584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.839319670000000, 0.678584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 7 coordinates: [ 0.839319670000000, 0.178584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.839319670000000, 0.678584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 9 coordinates: [ 0.160680330000000, 0.178584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.160680330000000, 0.678584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.160680330000000, 0.178584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.160680330000000, 0.678584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 13 coordinates: [ 0.160680330000000, 0.321416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.160680330000000, 0.821416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.160680330000000, 0.321416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.160680330000000, 0.821416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.339319670000000, 0.071416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 18 coordinates: [ 0.339319670000000, 0.571416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 19 coordinates: [ 0.339319670000000, 0.071416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 20 coordinates: [ 0.339319670000000, 0.571416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 21 coordinates: [ 0.339319670000000, 0.428584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 22 coordinates: [ 0.339319670000000, 0.928584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 23 coordinates: [ 0.339319670000000, 0.428584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 24 coordinates: [ 0.339319670000000, 0.928584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 25 coordinates: [ 0.660680330000000, 0.428584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 26 coordinates: [ 0.660680330000000, 0.928584000000000, 0.377086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 27 coordinates: [ 0.660680330000000, 0.428584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 28 coordinates: [ 0.660680330000000, 0.928584000000000, 0.877086155000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 29 coordinates: [ 0.660680330000000, 0.071416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 30 coordinates: [ 0.660680330000000, 0.571416000000000, 0.127086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 31 coordinates: [ 0.660680330000000, 0.071416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 32 coordinates: [ 0.660680330000000, 0.571416000000000, 0.627086155000000 ] mass: 85.467800 reduced_to: 13 - symbol: Sn # 33 coordinates: [ 0.000000000000000, 0.456565780000000, 0.369205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.000000000000000, 0.956565780000000, 0.369205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.000000000000000, 0.456565780000000, 0.869205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 36 coordinates: [ 0.000000000000000, 0.956565780000000, 0.869205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 37 coordinates: [ 0.000000000000000, 0.043434220000000, 0.119205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.000000000000000, 0.543434220000000, 0.119205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.000000000000000, 0.043434220000000, 0.619205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.000000000000000, 0.543434220000000, 0.619205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.500000000000000, 0.206565780000000, 0.369205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 42 coordinates: [ 0.500000000000000, 0.706565780000000, 0.369205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 43 coordinates: [ 0.500000000000000, 0.206565780000000, 0.869205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 44 coordinates: [ 0.500000000000000, 0.706565780000000, 0.869205420000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 45 coordinates: [ 0.500000000000000, 0.293434220000000, 0.119205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 46 coordinates: [ 0.500000000000000, 0.793434220000000, 0.119205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 47 coordinates: [ 0.500000000000000, 0.293434220000000, 0.619205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 48 coordinates: [ 0.500000000000000, 0.793434220000000, 0.619205420000000 ] mass: 118.710000 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.625547440000000, 0.255285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.625547440000000, 0.755285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.625547440000000, 0.255285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.625547440000000, 0.755285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.625547440000000, 0.244714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.625547440000000, 0.744714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.625547440000000, 0.244714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.625547440000000, 0.744714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.326585795000000, 0.352736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.826585795000000, 0.352736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.326585795000000, 0.852736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.826585795000000, 0.852736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.173414205000000, 0.102736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.000000000000000, 0.673414205000000, 0.102736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.173414205000000, 0.602736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.673414205000000, 0.602736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.374452560000000, 0.244714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.374452560000000, 0.744714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.374452560000000, 0.244714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.374452560000000, 0.744714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.374452560000000, 0.255285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.374452560000000, 0.755285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.374452560000000, 0.255285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.374452560000000, 0.755285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.125547440000000, 0.005285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.125547440000000, 0.505285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.125547440000000, 0.005285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 76 coordinates: [ 0.125547440000000, 0.505285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 77 coordinates: [ 0.125547440000000, 0.494714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.125547440000000, 0.994714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.125547440000000, 0.494714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 80 coordinates: [ 0.125547440000000, 0.994714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 81 coordinates: [ 0.500000000000000, 0.076585795000000, 0.352736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.576585795000000, 0.352736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 83 coordinates: [ 0.500000000000000, 0.076585795000000, 0.852736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.576585795000000, 0.852736800000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 85 coordinates: [ 0.500000000000000, 0.423414205000000, 0.102736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.923414205000000, 0.102736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 87 coordinates: [ 0.500000000000000, 0.423414205000000, 0.602736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.923414205000000, 0.602736800000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 89 coordinates: [ 0.874452560000000, 0.494714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.874452560000000, 0.994714125000000, 0.496942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.874452560000000, 0.494714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.874452560000000, 0.994714125000000, 0.996942235000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.874452560000000, 0.005285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.874452560000000, 0.505285875000000, 0.246942235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.874452560000000, 0.005285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.874452560000000, 0.505285875000000, 0.746942235000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Rb) - [ 1.305135850000000, 0.118267850000000, 0.012235470000000 ] - [ 0.034153780000000, 1.309678930000000, 0.027857960000000 ] - [ 0.025941490000000, -0.000068640000000, 1.160592500000000 ]- # 2 (Rb) - [ 1.305135850000000, -0.118267850000000, 0.012235470000000 ] - [ -0.034153780000000, 1.309678930000000, -0.027857960000000 ] - [ 0.025941490000000, 0.000068640000000, 1.160592500000000 ]- # 3 (Rb) - [ 1.305135850000000, 0.118267850000000, -0.012235470000000 ] - [ 0.034153780000000, 1.309678930000000, -0.027857960000000 ] - [ -0.025941490000000, 0.000068640000000, 1.160592500000000 ]- # 4 (Rb) - [ 1.305135850000000, -0.118267850000000, -0.012235470000000 ] - [ -0.034153780000000, 1.309678930000000, 0.027857960000000 ] - [ -0.025941490000000, -0.000068640000000, 1.160592500000000 ]- # 5 (Sn) - [ 2.380284200000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.751896910000000, 0.042589120000000 ] - [ 0.000000000000000, -0.066985490000000, 4.132959540000000 ]- # 6 (Sn) - [ 2.380284200000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.751896910000000, -0.042589120000000 ] - [ -0.000000000000000, 0.066985490000000, 4.132959540000000 ]- # 7 (O) - [ -1.774391740000000, -0.048226820000000, -0.007250730000000 ] - [ -0.045905790000000, -1.510938510000000, 0.330807770000000 ] - [ -0.012414190000000, 0.445991080000000, -2.405241780000000 ]- # 8 (O) - [ -1.774391740000000, 0.048226820000000, -0.007250730000000 ] - [ 0.045905790000000, -1.510938510000000, -0.330807770000000 ] - [ -0.012414190000000, -0.445991080000000, -2.405241780000000 ]- # 9 (O) - [ -1.441772420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.349377750000000, -0.057039720000000 ] - [ -0.000000000000000, 0.002524110000000, -1.643660990000000 ]- # 10 (O) - [ -1.441772420000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.349377750000000, 0.057039720000000 ] - [ 0.000000000000000, -0.002524110000000, -1.643660990000000 ]- # 11 (O) - [ -1.774391740000000, -0.048226820000000, 0.007250730000000 ] - [ -0.045905790000000, -1.510938510000000, -0.330807770000000 ] - [ 0.012414190000000, -0.445991080000000, -2.405241780000000 ]- # 12 (O) - [ -1.774391740000000, 0.048226820000000, 0.007250730000000 ] - [ 0.045905790000000, -1.510938510000000, 0.330807770000000 ] - [ 0.012414190000000, 0.445991080000000, -2.405241780000000 ]dielectric_constant: - [ 3.144797230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.217912980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.611810650000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0298213000000000, -0.0023814200000000, 0.0012007700000000 ] - [ -0.0001340700000000, 0.0001407700000000, -0.0001419500000000 ] - [ -0.0005210100000000, 0.0000343200000000, -0.0001041300000000 ] - [ -0.0000612200000000, 0.0001856100000000, -0.0001434400000000 ] - [ -0.0017548500000000, -0.0002007200000000, -0.0001124700000000 ] - [ -0.0001556500000000, -0.0000840900000000, -0.0001293300000000 ] - [ -0.0017546300000000, -0.0000904400000000, -0.0001897400000000 ] - [ -0.0001556100000000, -0.0001027300000000, -0.0001609800000000 ] - [ 0.0006957500000000, -0.0005596900000000, 0.0003731700000000 ] - [ 0.0001118200000000, -0.0000089000000000, -0.0001077600000000 ] - [ 0.0006956900000000, -0.0005141500000000, -0.0006745000000000 ] - [ 0.0001118300000000, -0.0000217000000000, -0.0001881900000000 ] - [ 0.0099838200000000, 0.0001618800000000, -0.0001814100000000 ] - [ 0.0001122500000000, 0.0001404900000000, -0.0001427900000000 ] - [ 0.0003563700000000, 0.0000351400000000, -0.0001091000000000 ] - [ 0.0000529400000000, 0.0001874100000000, -0.0001438400000000 ] - [ 0.0006578400000000, 0.0003366700000000, -0.0001387300000000 ] - [ 0.0006574900000000, -0.0000114900000000, -0.0001739600000000 ] - [ 0.0002858800000000, 0.0002579900000000, -0.0001350200000000 ] - [ 0.0002853400000000, 0.0001019600000000, -0.0001296200000000 ] - [ 0.0008040200000000, -0.0003044800000000, -0.0001949100000000 ] - [ 0.0002412400000000, -0.0000672700000000, -0.0001362700000000 ] - [ 0.0008039800000000, -0.0003108100000000, -0.0000547700000000 ] - [ 0.0002411700000000, -0.0000664800000000, -0.0001574200000000 ] - [ 0.0000885500000000, -0.0015570300000000, -0.0021422900000000 ] - [ -0.0002273100000000, -0.0000008100000000, -0.0001810400000000 ] - [ 0.0000896700000000, -0.0015585400000000, 0.0018562000000000 ] - [ -0.0002271700000000, 0.0000055600000000, -0.0001102000000000 ] - [ -0.0002514400000000, 0.0017617400000000, -0.0001405900000000 ] - [ -0.0002471000000000, -0.0013695800000000, -0.0001616000000000 ] - [ -0.0002458400000000, 0.0003354200000000, -0.0001314900000000 ] - [ -0.0002453200000000, -0.0000265400000000, -0.0001327300000000 ] - [ 0.0001037100000000, 0.0013072200000000, 0.0024125400000000 ] - [ -0.0000693600000000, -0.0020209000000000, 0.0000633200000000 ] - [ -0.0001336600000000, 0.0004020400000000, -0.0027119200000000 ] - [ -0.0000510600000000, -0.0019947400000000, -0.0009481800000000 ] - [ 0.0002306300000000, -0.0011654000000000, -0.0003608000000000 ] - [ 0.0001478300000000, 0.0062687700000000, -0.0006679700000000 ] - [ -0.0000858500000000, 0.0017976700000000, -0.0004149800000000 ] - [ -0.0002048000000000, 0.0021824000000000, -0.0003039300000000 ] - [ 0.0022577800000000, -0.0005796500000000, -0.0028018700000000 ] - [ 0.0000399400000000, -0.0021803900000000, -0.0005243300000000 ] - [ 0.0020039700000000, -0.0008512400000000, 0.0018837900000000 ] - [ 0.0000426100000000, -0.0021788000000000, -0.0003630500000000 ] - [ 0.0117259000000000, 0.0034463100000000, -0.0000303600000000 ] - [ 0.0000570100000000, 0.0019906200000000, -0.0004414600000000 ] - [ 0.0006487800000000, 0.0015767500000000, -0.0004172000000000 ] - [ 0.0000245300000000, 0.0019640800000000, -0.0004251500000000 ] - [ 0.0032700700000000, 0.0002968700000000, -0.0019685000000000 ] - [ -0.0002670200000000, -0.0009064700000000, 0.0001848800000000 ] - [ -0.0002078700000000, -0.0009959200000000, -0.0007993300000000 ] - [ -0.0002562400000000, -0.0009718300000000, 0.0001010100000000 ] - [ -0.0002148600000000, 0.0009108000000000, 0.0011138800000000 ] - [ -0.0002544000000000, 0.0010372600000000, 0.0001722900000000 ] - [ 0.0006021300000000, 0.0011179100000000, 0.0001811700000000 ] - [ -0.0002696900000000, 0.0011158700000000, 0.0000806900000000 ] - [ 0.0008611300000000, -0.0014956900000000, -0.0012643300000000 ] - [ 0.0000245000000000, -0.0010157800000000, 0.0003617300000000 ] - [ 0.0001369400000000, -0.0014460200000000, 0.0026443500000000 ] - [ 0.0000215400000000, -0.0010308700000000, 0.0005456000000000 ] - [ 0.0039576800000000, -0.0019462100000000, 0.0003048700000000 ] - [ 0.0001170300000000, 0.0004909900000000, 0.0005092500000000 ] - [ 0.0001170900000000, 0.0012469600000000, 0.0004228100000000 ] - [ 0.0000446500000000, 0.0008559000000000, 0.0004250200000000 ] - [ -0.0002518400000000, 0.0010198100000000, 0.0003314200000000 ] - [ 0.0002146400000000, 0.0010291000000000, 0.0001750700000000 ] - [ -0.0021155300000000, 0.0007616000000000, -0.0001446300000000 ] - [ 0.0001848600000000, 0.0010261300000000, 0.0001276600000000 ] - [ -0.0023463000000000, -0.0011508900000000, 0.0004703400000000 ] - [ 0.0001907200000000, -0.0009704200000000, 0.0001476100000000 ] - [ -0.0002217200000000, -0.0009768200000000, -0.0000535900000000 ] - [ 0.0002168400000000, -0.0009715400000000, 0.0001026100000000 ] - [ -0.0006717900000000, -0.0004358900000000, -0.0002619000000000 ] - [ -0.0006644900000000, -0.0021995400000000, -0.0001740400000000 ] - [ -0.0004219500000000, -0.0009848000000000, 0.0002586500000000 ] - [ -0.0005719500000000, -0.0012991900000000, 0.0004468200000000 ] - [ -0.0006350100000000, 0.0005840200000000, -0.0003567300000000 ] - [ -0.0004235400000000, 0.0010422300000000, 0.0000094100000000 ] - [ -0.0006535800000000, -0.0001381700000000, 0.0007215500000000 ] - [ -0.0006896900000000, 0.0015575100000000, 0.0005005000000000 ] - [ -0.0004350000000000, -0.0019429000000000, 0.0008053500000000 ] - [ -0.0002474800000000, -0.0006174200000000, 0.0005668600000000 ] - [ -0.0003522600000000, -0.0018477800000000, -0.0000003100000000 ] - [ -0.0002158100000000, -0.0006199000000000, 0.0002734400000000 ] - [ -0.0031529500000000, 0.0023155800000000, 0.0001316500000000 ] - [ -0.0001546900000000, 0.0007746200000000, 0.0004118900000000 ] - [ -0.0002873100000000, 0.0013591300000000, 0.0004867000000000 ] - [ -0.0000219800000000, 0.0009224900000000, 0.0004265100000000 ] - [ 0.0009912400000000, 0.0006576900000000, -0.0002152000000000 ] - [ 0.0004967400000000, 0.0009704100000000, 0.0000345400000000 ] - [ 0.0020338400000000, 0.0009865500000000, 0.0000385200000000 ] - [ 0.0009356000000000, 0.0016317400000000, 0.0006002400000000 ] - [ 0.0009530400000000, -0.0004615500000000, -0.0003425500000000 ] - [ 0.0020664800000000, -0.0014021700000000, 0.0002279400000000 ] - [ 0.0005045200000000, -0.0010743000000000, 0.0002211500000000 ] - [ 0.0008525300000000, -0.0012219200000000, 0.0002888300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0300857000000000, 0.0030256200000000, -0.0015887800000000 ] - [ 0.0002272300000000, 0.0001603600000000, -0.0001458000000000 ] - [ 0.0006159500000000, 0.0002708500000000, -0.0001822900000000 ] - [ 0.0001540900000000, 0.0001161900000000, -0.0001437100000000 ] - [ 0.0018510600000000, -0.0000892600000000, -0.0001878100000000 ] - [ 0.0002491000000000, -0.0002216100000000, -0.0001588300000000 ] - [ 0.0018511700000000, -0.0001971900000000, -0.0000825300000000 ] - [ 0.0002491100000000, -0.0002041000000000, -0.0001253200000000 ] - [ -0.0007889700000000, 0.0002550800000000, -0.0006550700000000 ] - [ -0.0002062600000000, -0.0002951900000000, -0.0001795100000000 ] - [ -0.0007889800000000, 0.0002086200000000, 0.0003824500000000 ] - [ -0.0002062000000000, -0.0002826700000000, -0.0000987400000000 ] - [ -0.0098692700000000, 0.0001438300000000, -0.0001062600000000 ] - [ -0.0002057000000000, 0.0001616100000000, -0.0001448700000000 ] - [ -0.0004514800000000, 0.0002698900000000, -0.0001787200000000 ] - [ -0.0001461500000000, 0.0001146400000000, -0.0001432300000000 ] - [ -0.0005676000000000, -0.0000376400000000, -0.0001490300000000 ] - [ -0.0005678800000000, 0.0003189900000000, -0.0001136200000000 ] - [ -0.0001942100000000, 0.0000442600000000, -0.0001525000000000 ] - [ -0.0001946900000000, 0.0002016900000000, -0.0001575400000000 ] - [ -0.0007145500000000, 0.0000036600000000, -0.0000881400000000 ] - [ -0.0001497800000000, -0.0002368600000000, -0.0001509200000000 ] - [ -0.0007146100000000, 0.0000105000000000, -0.0002364300000000 ] - [ -0.0001499200000000, -0.0002381300000000, -0.0001298500000000 ] - [ -0.0001703800000000, 0.0012625800000000, 0.0018633900000000 ] - [ 0.0001355400000000, -0.0003035900000000, -0.0001057100000000 ] - [ -0.0001691700000000, 0.0012636600000000, -0.0021514300000000 ] - [ 0.0001356700000000, -0.0003102800000000, -0.0001773600000000 ] - [ 0.0001619200000000, -0.0014685000000000, -0.0001467700000000 ] - [ 0.0001662500000000, 0.0016754200000000, -0.0001262000000000 ] - [ 0.0001545600000000, -0.0000329900000000, -0.0001554800000000 ] - [ 0.0001549900000000, 0.0003303300000000, -0.0001540900000000 ] - [ -0.0001284300000000, -0.0050407100000000, -0.0032713000000000 ] - [ 0.0000706000000000, -0.0017195600000000, -0.0009166300000000 ] - [ 0.0001063100000000, -0.0041380900000000, 0.0018702000000000 ] - [ 0.0000518000000000, -0.0017458000000000, 0.0000949600000000 ] - [ -0.0002232600000000, 0.0048942900000000, -0.0004965400000000 ] - [ -0.0001931000000000, -0.0025287200000000, -0.0001913200000000 ] - [ 0.0000852500000000, 0.0019407800000000, -0.0004393700000000 ] - [ 0.0002007800000000, 0.0015551000000000, -0.0005505900000000 ] - [ -0.0022665500000000, -0.0031715800000000, 0.0019657200000000 ] - [ -0.0000393300000000, -0.0015564300000000, -0.0003286000000000 ] - [ -0.0020094600000000, -0.0028976200000000, -0.0027538900000000 ] - [ -0.0000402600000000, -0.0015608600000000, -0.0004921600000000 ] - [ -0.0119090800000000, 0.0002618000000000, -0.0008339300000000 ] - [ -0.0000558600000000, 0.0017468500000000, -0.0004136600000000 ] - [ -0.0006499100000000, 0.0021640900000000, -0.0004377600000000 ] - [ -0.0000231500000000, 0.0017737200000000, -0.0004289900000000 ] - [ -0.0041788400000000, -0.0024294700000000, 0.0024113800000000 ] - [ -0.0004182700000000, -0.0011091400000000, 0.0000929400000000 ] - [ -0.0004625000000000, -0.0010212100000000, 0.0010828400000000 ] - [ -0.0004265100000000, -0.0010432000000000, 0.0001744900000000 ] - [ -0.0004667200000000, 0.0011055800000000, -0.0008405600000000 ] - [ -0.0004342700000000, 0.0009796300000000, 0.0001042200000000 ] - [ -0.0014191100000000, 0.0008315300000000, 0.0000086600000000 ] - [ -0.0004035100000000, 0.0009008100000000, 0.0001981200000000 ] - [ -0.0008168700000000, -0.0006471400000000, 0.0021840000000000 ] - [ -0.0000244900000000, -0.0011215000000000, 0.0005134900000000 ] - [ -0.0001165900000000, -0.0007022200000000, -0.0017775800000000 ] - [ -0.0000213200000000, -0.0011141400000000, 0.0003296600000000 ] - [ -0.0038660400000000, 0.0039221500000000, 0.0005557200000000 ] - [ -0.0001121700000000, 0.0016596400000000, 0.0003674300000000 ] - [ -0.0001167900000000, 0.0008965100000000, 0.0004528000000000 ] - [ -0.0000439500000000, 0.0012897000000000, 0.0004508000000000 ] - [ 0.0009296100000000, 0.0009951200000000, -0.0000588300000000 ] - [ 0.0004741900000000, 0.0009875000000000, 0.0001005800000000 ] - [ 0.0028010500000000, 0.0012634700000000, 0.0004349600000000 ] - [ 0.0004900100000000, 0.0009895600000000, 0.0001497100000000 ] - [ 0.0030301700000000, -0.0008570400000000, -0.0002098900000000 ] - [ 0.0004903200000000, -0.0010460000000000, 0.0001290600000000 ] - [ 0.0009001600000000, -0.0010402900000000, 0.0003340100000000 ] - [ 0.0004612500000000, -0.0010437300000000, 0.0001722400000000 ] - [ -0.0000075400000000, -0.0015811900000000, 0.0005420500000000 ] - [ -0.0000049600000000, 0.0001733700000000, 0.0004454200000000 ] - [ -0.0002561500000000, -0.0010295600000000, 0.0000174300000000 ] - [ -0.0001037500000000, -0.0007161300000000, -0.0001691600000000 ] - [ -0.0000362500000000, 0.0014325400000000, 0.0006341500000000 ] - [ -0.0002606800000000, 0.0009739800000000, 0.0002670500000000 ] - [ -0.0000113400000000, 0.0021436700000000, -0.0004374400000000 ] - [ 0.0000107700000000, 0.0004557500000000, -0.0002257000000000 ] - [ 0.0004352700000000, -0.0001939300000000, 0.0000676200000000 ] - [ 0.0002469400000000, -0.0015275200000000, 0.0003075100000000 ] - [ 0.0003521700000000, -0.0002911500000000, 0.0008779100000000 ] - [ 0.0002148300000000, -0.0015292700000000, 0.0006029200000000 ] - [ 0.0031717200000000, -0.0001921100000000, 0.0007498100000000 ] - [ 0.0001549400000000, 0.0013713300000000, 0.0004647100000000 ] - [ 0.0002872300000000, 0.0007824100000000, 0.0003891700000000 ] - [ 0.0000217100000000, 0.0012184900000000, 0.0004490800000000 ] - [ -0.0003117600000000, 0.0013567100000000, 0.0004954000000000 ] - [ 0.0001897100000000, 0.0010451600000000, 0.0002403700000000 ] - [ -0.0013375100000000, 0.0010563600000000, 0.0002192300000000 ] - [ -0.0002543300000000, 0.0003860500000000, -0.0003221600000000 ] - [ -0.0002750300000000, -0.0015529500000000, 0.0006174500000000 ] - [ -0.0013791100000000, -0.0005893900000000, 0.0000660400000000 ] - [ 0.0001731600000000, -0.0009414800000000, 0.0000539400000000 ] - [ -0.0001817800000000, -0.0007943100000000, -0.0000185200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027866000000000, -0.0266144200000000, 0.0006721300000000 ] - [ 0.0000363700000000, 0.0009756500000000, -0.0001255500000000 ] - [ -0.0000725000000000, -0.0006200900000000, -0.0001537700000000 ] - [ 0.0000809500000000, 0.0006001000000000, -0.0001308100000000 ] - [ -0.0000089800000000, 0.0009431800000000, -0.0041857500000000 ] - [ -0.0000044100000000, 0.0005747500000000, 0.0001119900000000 ] - [ 0.0001001900000000, 0.0009415400000000, 0.0039395800000000 ] - [ -0.0000226200000000, 0.0005748900000000, -0.0004166700000000 ] - [ -0.0004064000000000, -0.0005209200000000, -0.0006155400000000 ] - [ 0.0000843700000000, 0.0003543300000000, 0.0000068000000000 ] - [ -0.0004523600000000, -0.0005216400000000, 0.0003810000000000 ] - [ 0.0000972500000000, 0.0003545900000000, -0.0003187400000000 ] - [ -0.0000698700000000, -0.0026191900000000, -0.0001659600000000 ] - [ -0.0000353100000000, 0.0008172500000000, -0.0001242700000000 ] - [ 0.0000714000000000, -0.0003643800000000, -0.0001445400000000 ] - [ -0.0000825600000000, 0.0005417400000000, -0.0001341400000000 ] - [ -0.0001194700000000, 0.0003427100000000, -0.0001550900000000 ] - [ 0.0002341400000000, 0.0003402100000000, -0.0001364800000000 ] - [ -0.0000032200000000, 0.0002060000000000, -0.0001309400000000 ] - [ 0.0001533000000000, 0.0002046400000000, -0.0001497000000000 ] - [ 0.0002074500000000, -0.0005926700000000, -0.0000260100000000 ] - [ -0.0000395100000000, 0.0001807500000000, -0.0002191700000000 ] - [ 0.0002011300000000, -0.0005923500000000, -0.0002678500000000 ] - [ -0.0000385400000000, 0.0001807100000000, -0.0000804200000000 ] - [ -0.0014587300000000, -0.0005492900000000, 0.0017001300000000 ] - [ 0.0001111100000000, 0.0003291600000000, -0.0002926900000000 ] - [ -0.0014583900000000, -0.0005481800000000, -0.0019716700000000 ] - [ 0.0001046300000000, 0.0003290600000000, -0.0000079500000000 ] - [ 0.0014674600000000, 0.0024501800000000, -0.0001559700000000 ] - [ -0.0016713300000000, 0.0024684800000000, -0.0001530600000000 ] - [ 0.0001315000000000, 0.0002942500000000, -0.0001369900000000 ] - [ -0.0002307400000000, 0.0002928300000000, -0.0001478600000000 ] - [ 0.0031088200000000, -0.0026982700000000, 0.0047019800000000 ] - [ -0.0004292100000000, -0.0005631400000000, -0.0014564000000000 ] - [ 0.0025088100000000, -0.0027665200000000, -0.0050260200000000 ] - [ -0.0003750800000000, -0.0006407100000000, 0.0005844700000000 ] - [ -0.0015451300000000, 0.0068739300000000, -0.0003855500000000 ] - [ 0.0058503400000000, 0.0094544500000000, -0.0008511400000000 ] - [ -0.0002880900000000, 0.0019441200000000, -0.0003998500000000 ] - [ 0.0004775300000000, 0.0024645700000000, -0.0004423300000000 ] - [ 0.0009794900000000, -0.0019173900000000, -0.0014665600000000 ] - [ -0.0001110600000000, -0.0010958700000000, -0.0002634200000000 ] - [ 0.0009347900000000, -0.0019642400000000, 0.0007257500000000 ] - [ -0.0001118500000000, -0.0011707300000000, -0.0006000600000000 ] - [ 0.0020968400000000, -0.0023171400000000, -0.0002732000000000 ] - [ -0.0001700100000000, 0.0030781900000000, -0.0004605300000000 ] - [ 0.0002395100000000, 0.0006913900000000, -0.0004410200000000 ] - [ -0.0000315300000000, 0.0025820500000000, -0.0004144300000000 ] - [ 0.0005159000000000, 0.0017950400000000, -0.0009058600000000 ] - [ -0.0002219900000000, -0.0016964600000000, 0.0001605800000000 ] - [ -0.0004615100000000, -0.0002791100000000, -0.0004371300000000 ] - [ -0.0003227500000000, -0.0014273200000000, 0.0002750200000000 ] - [ -0.0005793600000000, 0.0016657200000000, 0.0007283200000000 ] - [ -0.0002797300000000, 0.0005824900000000, -0.0000182700000000 ] - [ -0.0006458400000000, 0.0032839900000000, 0.0003129700000000 ] - [ -0.0001682600000000, 0.0002949100000000, 0.0001568700000000 ] - [ -0.0004415100000000, 0.0020380700000000, -0.0001890400000000 ] - [ 0.0000316800000000, -0.0022137300000000, 0.0005267300000000 ] - [ -0.0002662200000000, 0.0013524000000000, 0.0009811000000000 ] - [ 0.0000261800000000, -0.0021409700000000, 0.0003089800000000 ] - [ -0.0018352300000000, 0.0065243600000000, 0.0005972500000000 ] - [ -0.0004448500000000, -0.0009043300000000, 0.0005910400000000 ] - [ 0.0002976000000000, 0.0014533500000000, 0.0005909500000000 ] - [ -0.0000969900000000, 0.0004309900000000, 0.0004183900000000 ] - [ 0.0001823000000000, 0.0014344600000000, 0.0003862800000000 ] - [ 0.0003507700000000, 0.0006195200000000, -0.0000001600000000 ] - [ -0.0003705700000000, 0.0016404700000000, 0.0002367200000000 ] - [ 0.0003330700000000, 0.0004915200000000, 0.0000372100000000 ] - [ -0.0004355100000000, -0.0004039100000000, 0.0000683800000000 ] - [ 0.0003692000000000, -0.0015168800000000, 0.0002510400000000 ] - [ 0.0001942500000000, -0.0005412500000000, -0.0001046500000000 ] - [ 0.0003678000000000, -0.0013927500000000, 0.0002563800000000 ] - [ 0.0002543600000000, -0.0020200100000000, 0.0008624900000000 ] - [ -0.0021589500000000, -0.0009918900000000, -0.0004761100000000 ] - [ -0.0001995000000000, -0.0012267500000000, -0.0000044300000000 ] - [ -0.0006494900000000, -0.0009115900000000, 0.0005057300000000 ] - [ -0.0006760300000000, 0.0011834400000000, -0.0002013300000000 ] - [ -0.0001832300000000, 0.0008020200000000, 0.0002917000000000 ] - [ -0.0022120900000000, 0.0009886000000000, 0.0007523500000000 ] - [ 0.0002229600000000, -0.0000067600000000, -0.0004935900000000 ] - [ -0.0003183900000000, -0.0011514400000000, 0.0007984100000000 ] - [ 0.0002788200000000, -0.0015294000000000, 0.0001394400000000 ] - [ -0.0002477900000000, -0.0011661200000000, 0.0001599000000000 ] - [ 0.0002120100000000, -0.0015070800000000, 0.0006061700000000 ] - [ 0.0016409800000000, 0.0028609700000000, 0.0004623000000000 ] - [ -0.0002140600000000, -0.0000247200000000, 0.0004380300000000 ] - [ 0.0001285200000000, 0.0018566200000000, 0.0002990900000000 ] - [ -0.0000274700000000, 0.0005207400000000, 0.0004783800000000 ] - [ 0.0002997300000000, 0.0011106800000000, -0.0008182500000000 ] - [ 0.0004165300000000, 0.0005742300000000, 0.0004429500000000 ] - [ -0.0005472300000000, 0.0031180900000000, 0.0006499400000000 ] - [ 0.0003229500000000, -0.0005014000000000, -0.0006924300000000 ] - [ 0.0004754000000000, -0.0026369200000000, 0.0010206900000000 ] - [ -0.0009539100000000, -0.0006330600000000, -0.0011683200000000 ] - [ 0.0004398400000000, -0.0014629300000000, -0.0001675600000000 ] - [ 0.0003437300000000, -0.0010444200000000, 0.0010896500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0026154200000000, 0.0268476100000000, -0.0008881400000000 ] - [ 0.0000511800000000, -0.0006682900000000, -0.0001632700000000 ] - [ 0.0001606500000000, 0.0009245400000000, -0.0001360900000000 ] - [ 0.0000082700000000, -0.0002933700000000, -0.0001550300000000 ] - [ 0.0000919300000000, -0.0012434500000000, 0.0039294900000000 ] - [ 0.0000942600000000, -0.0008816700000000, -0.0003980700000000 ] - [ -0.0000139600000000, -0.0012421500000000, -0.0042583000000000 ] - [ 0.0001104900000000, -0.0008769400000000, 0.0001274500000000 ] - [ 0.0003213800000000, 0.0002151100000000, 0.0003268700000000 ] - [ -0.0001727300000000, -0.0006620100000000, -0.0002945100000000 ] - [ 0.0003632500000000, 0.0002168500000000, -0.0006718300000000 ] - [ -0.0001848900000000, -0.0006586700000000, 0.0000291100000000 ] - [ -0.0000487500000000, 0.0029222500000000, -0.0001178700000000 ] - [ -0.0000514600000000, -0.0005092400000000, -0.0001641800000000 ] - [ -0.0001602000000000, 0.0006692400000000, -0.0001415500000000 ] - [ -0.0000063000000000, -0.0002344600000000, -0.0001524000000000 ] - [ 0.0002062000000000, -0.0000332000000000, -0.0001302500000000 ] - [ -0.0001429800000000, -0.0000355100000000, -0.0001501500000000 ] - [ 0.0000925000000000, 0.0001029500000000, -0.0001549300000000 ] - [ -0.0000656600000000, 0.0000999100000000, -0.0001362000000000 ] - [ -0.0001175300000000, 0.0002828900000000, -0.0002641200000000 ] - [ 0.0001279900000000, -0.0004863600000000, -0.0000698900000000 ] - [ -0.0001096300000000, 0.0002831800000000, -0.0000226700000000 ] - [ 0.0001277100000000, -0.0004858500000000, -0.0002087200000000 ] - [ 0.0013676200000000, 0.0002280700000000, -0.0019846300000000 ] - [ -0.0002009400000000, -0.0006353500000000, 0.0000047700000000 ] - [ 0.0013638000000000, 0.0002280000000000, 0.0016813500000000 ] - [ -0.0001949400000000, -0.0006354800000000, -0.0002818200000000 ] - [ -0.0015731300000000, -0.0021588900000000, -0.0001313200000000 ] - [ 0.0015618000000000, -0.0021414400000000, -0.0001352200000000 ] - [ -0.0002220600000000, 0.0000162800000000, -0.0001510400000000 ] - [ 0.0001411200000000, 0.0000120100000000, -0.0001403700000000 ] - [ -0.0030942300000000, -0.0010356600000000, -0.0055199500000000 ] - [ 0.0004359500000000, -0.0031475700000000, 0.0006086600000000 ] - [ -0.0024949600000000, -0.0009679900000000, 0.0041449500000000 ] - [ 0.0003817700000000, -0.0030797000000000, -0.0014395100000000 ] - [ 0.0015814100000000, -0.0031748900000000, -0.0004678200000000 ] - [ -0.0057760100000000, -0.0056280700000000, 0.0000014300000000 ] - [ 0.0002920400000000, 0.0017798900000000, -0.0004488400000000 ] - [ -0.0004726700000000, 0.0012554000000000, -0.0004091600000000 ] - [ -0.0009690700000000, -0.0017851700000000, 0.0005993400000000 ] - [ 0.0001062600000000, -0.0026310400000000, -0.0005871300000000 ] - [ -0.0009252300000000, -0.0017496700000000, -0.0015672500000000 ] - [ 0.0001105400000000, -0.0025514900000000, -0.0002531600000000 ] - [ -0.0020492500000000, 0.0060429900000000, -0.0005666200000000 ] - [ 0.0001670700000000, 0.0006427400000000, -0.0003917700000000 ] - [ -0.0002355400000000, 0.0030209200000000, -0.0004088300000000 ] - [ 0.0000291500000000, 0.0011410400000000, -0.0004340600000000 ] - [ -0.0012755600000000, -0.0038260900000000, 0.0012226100000000 ] - [ -0.0004774500000000, -0.0003224200000000, 0.0001094200000000 ] - [ -0.0002487000000000, -0.0017367300000000, 0.0007074200000000 ] - [ -0.0003879200000000, -0.0005918200000000, 0.0000092500000000 ] - [ -0.0001301300000000, 0.0003525600000000, -0.0004415400000000 ] - [ -0.0004013900000000, 0.0014314700000000, 0.0002958100000000 ] - [ -0.0000910600000000, -0.0012880400000000, -0.0000743600000000 ] - [ -0.0005510700000000, 0.0017182400000000, 0.0001184400000000 ] - [ 0.0004495200000000, -0.0041954900000000, 0.0010684300000000 ] - [ -0.0000328200000000, 0.0000429300000000, 0.0003428600000000 ] - [ 0.0002703900000000, -0.0034875500000000, -0.0001145300000000 ] - [ -0.0000270800000000, -0.0000081800000000, 0.0005651800000000 ] - [ 0.0020660800000000, -0.0046604800000000, 0.0002441800000000 ] - [ 0.0004427500000000, 0.0030514500000000, 0.0002851300000000 ] - [ -0.0002991300000000, 0.0006921200000000, 0.0002846400000000 ] - [ 0.0000969700000000, 0.0017227900000000, 0.0004562600000000 ] - [ 0.0005147200000000, 0.0005831200000000, -0.0001052800000000 ] - [ 0.0003401100000000, 0.0013946800000000, 0.0002757500000000 ] - [ 0.0010417900000000, 0.0003757000000000, 0.0000377800000000 ] - [ 0.0003937600000000, 0.0015238400000000, 0.0002363800000000 ] - [ 0.0011271000000000, -0.0016105100000000, 0.0002089500000000 ] - [ 0.0003324400000000, -0.0005003000000000, 0.0000196100000000 ] - [ 0.0005220300000000, -0.0014747600000000, 0.0003755500000000 ] - [ 0.0003432900000000, -0.0006261400000000, 0.0000258700000000 ] - [ -0.0009665500000000, 0.0000003500000000, -0.0005851100000000 ] - [ 0.0014332900000000, -0.0010207400000000, 0.0007440400000000 ] - [ -0.0005099200000000, -0.0007909500000000, 0.0002821000000000 ] - [ -0.0000731300000000, -0.0011049700000000, -0.0002280400000000 ] - [ -0.0000287300000000, 0.0008386700000000, 0.0004805600000000 ] - [ -0.0005061500000000, 0.0012151600000000, -0.0000132300000000 ] - [ 0.0015055300000000, 0.0010265200000000, -0.0004705700000000 ] - [ -0.0009217100000000, 0.0020144100000000, 0.0007664900000000 ] - [ 0.0003190900000000, -0.0010232600000000, 0.0000753900000000 ] - [ -0.0002772500000000, -0.0006179600000000, 0.0007302100000000 ] - [ 0.0002487200000000, -0.0009932700000000, 0.0007100800000000 ] - [ -0.0002106000000000, -0.0006406700000000, 0.0002700300000000 ] - [ -0.0016435200000000, -0.0007017200000000, 0.0004117700000000 ] - [ 0.0002171800000000, 0.0021901400000000, 0.0004347100000000 ] - [ -0.0001279300000000, 0.0003019000000000, 0.0005761600000000 ] - [ 0.0000280900000000, 0.0016417800000000, 0.0003965400000000 ] - [ 0.0004124100000000, 0.0009106000000000, 0.0010916500000000 ] - [ 0.0002716400000000, 0.0014428800000000, -0.0001669300000000 ] - [ 0.0012803800000000, -0.0009284000000000, -0.0004644400000000 ] - [ 0.0003710300000000, 0.0025215800000000, 0.0009719700000000 ] - [ 0.0002249400000000, 0.0006294800000000, -0.0007528600000000 ] - [ 0.0016828900000000, -0.0012432500000000, 0.0014921600000000 ] - [ 0.0002622600000000, -0.0005538200000000, 0.0004463200000000 ] - [ 0.0003617700000000, -0.0009731700000000, -0.0008095700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014918900000000, 0.0009282100000000, -0.0184967700000000 ] - [ 0.0000434200000000, 0.0001725200000000, -0.0002593000000000 ] - [ 0.0000808600000000, 0.0001448500000000, 0.0011264900000000 ] - [ 0.0000430200000000, 0.0001674200000000, -0.0000256000000000 ] - [ -0.0000147900000000, -0.0042856900000000, 0.0037133400000000 ] - [ 0.0000252900000000, 0.0001158200000000, -0.0001033900000000 ] - [ 0.0000798100000000, 0.0038739400000000, 0.0036692500000000 ] - [ 0.0000561800000000, -0.0004072300000000, -0.0001015400000000 ] - [ 0.0004899600000000, -0.0006828100000000, 0.0000072100000000 ] - [ 0.0000025300000000, 0.0000182500000000, -0.0001292500000000 ] - [ -0.0005572000000000, 0.0003157700000000, 0.0000074000000000 ] - [ -0.0000775000000000, -0.0003035000000000, -0.0001280500000000 ] - [ -0.0000216800000000, 0.0001300000000000, -0.0022677200000000 ] - [ -0.0000424000000000, 0.0001740100000000, -0.0002375300000000 ] - [ -0.0000758600000000, 0.0001541300000000, 0.0005710100000000 ] - [ -0.0000423800000000, 0.0001646400000000, -0.0000492200000000 ] - [ 0.0000113100000000, 0.0001624900000000, -0.0003940400000000 ] - [ 0.0000478400000000, 0.0001428300000000, -0.0003948300000000 ] - [ 0.0000552600000000, 0.0001498700000000, 0.0000767400000000 ] - [ 0.0000488700000000, 0.0001672600000000, 0.0000768200000000 ] - [ 0.0001320800000000, -0.0000302100000000, -0.0001122000000000 ] - [ 0.0000274400000000, -0.0002189900000000, -0.0001477300000000 ] - [ -0.0000100400000000, -0.0002723400000000, -0.0001117500000000 ] - [ 0.0000499300000000, -0.0000795300000000, -0.0001471300000000 ] - [ -0.0020565000000000, 0.0016821800000000, 0.0019602600000000 ] - [ -0.0000755200000000, -0.0002923100000000, -0.0001475300000000 ] - [ 0.0019486800000000, -0.0019885700000000, 0.0019460800000000 ] - [ -0.0000053000000000, -0.0000060400000000, -0.0001462700000000 ] - [ -0.0000223800000000, 0.0001509400000000, -0.0009138600000000 ] - [ -0.0000449500000000, 0.0001393600000000, -0.0009141100000000 ] - [ -0.0000532700000000, 0.0001524900000000, 0.0002823300000000 ] - [ -0.0000534500000000, 0.0001621700000000, 0.0002822600000000 ] - [ 0.0027499600000000, 0.0034047200000000, 0.0030425700000000 ] - [ 0.0002400400000000, -0.0020637100000000, -0.0005240800000000 ] - [ -0.0022272100000000, -0.0062812400000000, 0.0025289200000000 ] - [ -0.0002229600000000, -0.0015953900000000, -0.0003604600000000 ] - [ 0.0000062100000000, 0.0022039100000000, -0.0012773700000000 ] - [ -0.0001818300000000, 0.0014318600000000, -0.0050083200000000 ] - [ -0.0000012200000000, 0.0017025500000000, 0.0004429600000000 ] - [ 0.0000384700000000, 0.0019559700000000, 0.0017058800000000 ] - [ -0.0013642300000000, -0.0025259300000000, 0.0005308100000000 ] - [ 0.0000028100000000, -0.0014819300000000, -0.0004022500000000 ] - [ 0.0013088300000000, -0.0013183600000000, 0.0007739500000000 ] - [ -0.0000128600000000, -0.0021959900000000, -0.0004395800000000 ] - [ 0.0002976200000000, 0.0018877500000000, -0.0052637000000000 ] - [ -0.0000011500000000, 0.0018687200000000, -0.0007465500000000 ] - [ -0.0000121000000000, 0.0018038100000000, 0.0013289400000000 ] - [ -0.0000052800000000, 0.0018663300000000, -0.0000986900000000 ] - [ -0.0017870800000000, -0.0021403000000000, 0.0038913800000000 ] - [ -0.0003524800000000, -0.0010961900000000, 0.0002932400000000 ] - [ -0.0009045400000000, -0.0010114400000000, -0.0011583200000000 ] - [ -0.0003766800000000, -0.0009432700000000, -0.0000089200000000 ] - [ 0.0002861600000000, 0.0010374500000000, -0.0010840000000000 ] - [ -0.0003117700000000, 0.0009253000000000, -0.0000114200000000 ] - [ -0.0010258800000000, 0.0012865100000000, 0.0024890300000000 ] - [ -0.0004023300000000, 0.0010664300000000, 0.0002844100000000 ] - [ -0.0016822900000000, -0.0018886000000000, 0.0001296300000000 ] - [ -0.0000429500000000, -0.0011108700000000, 0.0004752000000000 ] - [ 0.0022836400000000, -0.0000573900000000, -0.0023477400000000 ] - [ 0.0000397500000000, -0.0011152800000000, 0.0004001900000000 ] - [ -0.0002908500000000, 0.0016044200000000, 0.0025564300000000 ] - [ 0.0000210200000000, 0.0011657000000000, 0.0011194000000000 ] - [ -0.0001277100000000, 0.0011551900000000, -0.0005618900000000 ] - [ -0.0000117400000000, 0.0009912900000000, 0.0000280600000000 ] - [ 0.0005296100000000, 0.0009678000000000, -0.0002994600000000 ] - [ 0.0003475800000000, 0.0009174400000000, -0.0000098500000000 ] - [ -0.0005912800000000, 0.0010793400000000, 0.0005588500000000 ] - [ 0.0003874600000000, 0.0010827300000000, 0.0002794800000000 ] - [ 0.0012290100000000, -0.0010538300000000, 0.0005767100000000 ] - [ 0.0003749200000000, -0.0011150700000000, 0.0002919200000000 ] - [ 0.0002361300000000, -0.0009369600000000, -0.0003462600000000 ] - [ 0.0003560100000000, -0.0009243500000000, -0.0000100500000000 ] - [ -0.0003436300000000, -0.0010782200000000, 0.0004567400000000 ] - [ -0.0012532100000000, -0.0019092500000000, 0.0010606300000000 ] - [ -0.0003345300000000, -0.0010396300000000, -0.0000922000000000 ] - [ -0.0000274700000000, -0.0003340100000000, -0.0007736900000000 ] - [ -0.0007959400000000, 0.0002768700000000, -0.0008836600000000 ] - [ -0.0003897400000000, 0.0010906000000000, 0.0000002100000000 ] - [ 0.0006016100000000, 0.0017958900000000, 0.0008765900000000 ] - [ -0.0003054800000000, 0.0009116200000000, 0.0002540100000000 ] - [ 0.0002622100000000, -0.0006493000000000, 0.0003691500000000 ] - [ 0.0002493300000000, -0.0016287900000000, 0.0005243800000000 ] - [ -0.0002440100000000, -0.0014840100000000, 0.0001887700000000 ] - [ -0.0002482600000000, -0.0005303400000000, 0.0003792300000000 ] - [ -0.0002876000000000, 0.0011383700000000, 0.0018093100000000 ] - [ 0.0000008700000000, 0.0010702900000000, 0.0005715900000000 ] - [ 0.0001010300000000, 0.0011161700000000, -0.0003549800000000 ] - [ 0.0000034900000000, 0.0010824700000000, 0.0002905500000000 ] - [ 0.0003080100000000, 0.0001334500000000, -0.0012176300000000 ] - [ 0.0001687800000000, 0.0013988000000000, -0.0002057400000000 ] - [ 0.0007309600000000, 0.0009524700000000, 0.0025858600000000 ] - [ 0.0005041400000000, 0.0006281800000000, 0.0004013100000000 ] - [ 0.0000960300000000, -0.0007177500000000, 0.0006279000000000 ] - [ -0.0000203400000000, -0.0018205700000000, 0.0023331300000000 ] - [ 0.0005681900000000, -0.0013978300000000, -0.0003254900000000 ] - [ 0.0003755800000000, -0.0002565500000000, -0.0011364000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012941300000000, -0.0006343900000000, 0.0181035400000000 ] - [ 0.0000441200000000, 0.0001337400000000, -0.0000295300000000 ] - [ 0.0000072400000000, 0.0001613000000000, -0.0014155000000000 ] - [ 0.0000459900000000, 0.0001388100000000, -0.0002608600000000 ] - [ 0.0000987700000000, 0.0039170100000000, -0.0039564700000000 ] - [ 0.0000640100000000, -0.0004229700000000, -0.0001857300000000 ] - [ 0.0000080600000000, -0.0042385300000000, -0.0039989900000000 ] - [ 0.0000315200000000, 0.0001032700000000, -0.0001849500000000 ] - [ -0.0005728300000000, 0.0003722200000000, -0.0002978200000000 ] - [ -0.0000910100000000, -0.0003258200000000, -0.0001600800000000 ] - [ 0.0004695600000000, -0.0006248300000000, -0.0002955800000000 ] - [ -0.0000104000000000, -0.0000013500000000, -0.0001595300000000 ] - [ -0.0000994900000000, 0.0001731900000000, 0.0019809900000000 ] - [ -0.0000451400000000, 0.0001324700000000, -0.0000510300000000 ] - [ -0.0000106000000000, 0.0001520200000000, -0.0008583900000000 ] - [ -0.0000465100000000, 0.0001422300000000, -0.0002379200000000 ] - [ 0.0000761100000000, 0.0001451300000000, 0.0001079300000000 ] - [ 0.0000411600000000, 0.0001626300000000, 0.0001078900000000 ] - [ 0.0000324400000000, 0.0001574100000000, -0.0003633200000000 ] - [ 0.0000373900000000, 0.0001390600000000, -0.0003632000000000 ] - [ -0.0000449500000000, -0.0002766400000000, -0.0001790200000000 ] - [ 0.0000599700000000, -0.0000877200000000, -0.0001422300000000 ] - [ 0.0000996000000000, -0.0000340500000000, -0.0001772600000000 ] - [ 0.0000387500000000, -0.0002269600000000, -0.0001413900000000 ] - [ 0.0019463500000000, -0.0019684500000000, -0.0022335100000000 ] - [ -0.0000129400000000, -0.0000149200000000, -0.0001426900000000 ] - [ -0.0020602300000000, 0.0017010500000000, -0.0022468100000000 ] - [ -0.0000840500000000, -0.0003011700000000, -0.0001415900000000 ] - [ -0.0000618900000000, 0.0001657600000000, 0.0006254900000000 ] - [ -0.0000419700000000, 0.0001613100000000, 0.0006252800000000 ] - [ -0.0000363300000000, 0.0001548800000000, -0.0005701700000000 ] - [ -0.0000345000000000, 0.0001457100000000, -0.0005702600000000 ] - [ -0.0027161000000000, -0.0070771500000000, -0.0038698600000000 ] - [ -0.0002371900000000, -0.0016515600000000, -0.0003330700000000 ] - [ 0.0022512000000000, 0.0025986500000000, -0.0033941900000000 ] - [ 0.0002256500000000, -0.0021261900000000, -0.0004853300000000 ] - [ -0.0000071700000000, 0.0015414200000000, 0.0004294200000000 ] - [ 0.0001688900000000, 0.0022682500000000, 0.0041619500000000 ] - [ 0.0000056400000000, 0.0020143600000000, -0.0012899700000000 ] - [ -0.0000335400000000, 0.0017693500000000, -0.0025557600000000 ] - [ 0.0013613700000000, -0.0011909600000000, -0.0013966300000000 ] - [ -0.0000052300000000, -0.0022390700000000, -0.0004500300000000 ] - [ -0.0013086700000000, -0.0024050000000000, -0.0016119400000000 ] - [ 0.0000123800000000, -0.0015233900000000, -0.0004079800000000 ] - [ -0.0002650200000000, 0.0018398700000000, 0.0044193400000000 ] - [ 0.0000001300000000, 0.0018515700000000, -0.0001043100000000 ] - [ 0.0000082100000000, 0.0019114300000000, -0.0021774100000000 ] - [ 0.0000035700000000, 0.0018529500000000, -0.0007485500000000 ] - [ 0.0009900400000000, 0.0000816100000000, -0.0035666700000000 ] - [ -0.0003531900000000, -0.0009219100000000, -0.0000202200000000 ] - [ 0.0002046200000000, -0.0010030000000000, 0.0014331200000000 ] - [ -0.0003320700000000, -0.0010769200000000, 0.0002910900000000 ] - [ -0.0009873500000000, 0.0009842900000000, 0.0013651700000000 ] - [ -0.0003746300000000, 0.0010891400000000, 0.0002889300000000 ] - [ 0.0002600500000000, 0.0006991100000000, -0.0022606400000000 ] - [ -0.0003114700000000, 0.0009490900000000, -0.0000108100000000 ] - [ 0.0017374100000000, -0.0002673000000000, 0.0008462900000000 ] - [ 0.0000428100000000, -0.0010526500000000, 0.0003970000000000 ] - [ -0.0022964100000000, -0.0020909700000000, 0.0032145100000000 ] - [ -0.0000397200000000, -0.0010353200000000, 0.0004709100000000 ] - [ 0.0002866500000000, 0.0005524400000000, -0.0016777800000000 ] - [ -0.0000205200000000, 0.0009851100000000, -0.0002444900000000 ] - [ 0.0001244700000000, 0.0009991400000000, 0.0014360700000000 ] - [ 0.0000112700000000, 0.0011538700000000, 0.0008467900000000 ] - [ 0.0001691400000000, 0.0010512000000000, 0.0005810500000000 ] - [ 0.0003484100000000, 0.0010973800000000, 0.0002850600000000 ] - [ 0.0012743700000000, 0.0009381700000000, -0.0002856400000000 ] - [ 0.0003342600000000, 0.0009325600000000, -0.0000065100000000 ] - [ -0.0005294000000000, -0.0009611200000000, -0.0002983000000000 ] - [ 0.0003275500000000, -0.0009034200000000, -0.0000192300000000 ] - [ 0.0004808500000000, -0.0010793400000000, 0.0006169600000000 ] - [ 0.0003507200000000, -0.0010954000000000, 0.0002908700000000 ] - [ -0.0003588100000000, -0.0009415800000000, -0.0001775000000000 ] - [ 0.0005401200000000, -0.0001081200000000, -0.0007800400000000 ] - [ -0.0003758200000000, -0.0009765200000000, 0.0003667100000000 ] - [ -0.0006924700000000, -0.0016872500000000, 0.0010492900000000 ] - [ 0.0000907700000000, 0.0017421200000000, 0.0011630600000000 ] - [ -0.0003048600000000, 0.0009283500000000, 0.0002799800000000 ] - [ -0.0012924100000000, 0.0002184900000000, -0.0006050800000000 ] - [ -0.0003874800000000, 0.0011007300000000, 0.0000191200000000 ] - [ -0.0002616000000000, -0.0015145700000000, 0.0005073900000000 ] - [ -0.0002469200000000, -0.0005219900000000, 0.0003490300000000 ] - [ 0.0002451800000000, -0.0006678900000000, 0.0006794000000000 ] - [ 0.0002509200000000, -0.0016209500000000, 0.0004942500000000 ] - [ 0.0002810000000000, 0.0010085800000000, -0.0009369000000000 ] - [ -0.0000013100000000, 0.0010863000000000, 0.0003006000000000 ] - [ -0.0000978800000000, 0.0010401400000000, 0.0012291000000000 ] - [ -0.0000028600000000, 0.0010791700000000, 0.0005839500000000 ] - [ 0.0004018800000000, 0.0018809700000000, 0.0014940200000000 ] - [ 0.0005229300000000, 0.0006231600000000, 0.0004842400000000 ] - [ -0.0000142200000000, 0.0011259600000000, -0.0023444100000000 ] - [ 0.0001896400000000, 0.0013858600000000, -0.0001313000000000 ] - [ 0.0006041000000000, -0.0012999100000000, -0.0003480000000000 ] - [ 0.0007339700000000, -0.0001616200000000, -0.0020355000000000 ] - [ 0.0001350900000000, -0.0006149200000000, 0.0006006800000000 ] - [ 0.0003250400000000, -0.0017662000000000, 0.0014114000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001687800000000, 0.0032514800000000, 0.0025822700000000 ] - [ -0.0000236100000000, -0.0002816700000000, 0.0000939700000000 ] - [ -0.0000672800000000, 0.0026557800000000, -0.0023801500000000 ] - [ -0.0000048700000000, -0.0002274800000000, -0.0003677400000000 ] - [ 0.0002754200000000, 0.0014078600000000, -0.0001364500000000 ] - [ 0.0002235100000000, -0.0059536600000000, -0.0003179300000000 ] - [ -0.0000389600000000, 0.0001376300000000, -0.0001483900000000 ] - [ -0.0001564300000000, -0.0006304700000000, -0.0001085400000000 ] - [ 0.0001774700000000, -0.0017184500000000, -0.0001496600000000 ] - [ 0.0001167600000000, 0.0056702800000000, 0.0000314600000000 ] - [ -0.0001335700000000, -0.0004401200000000, -0.0001394000000000 ] - [ -0.0002504000000000, 0.0003228500000000, -0.0001789900000000 ] - [ 0.0000620300000000, -0.0029500900000000, -0.0028848300000000 ] - [ -0.0001167500000000, 0.0005829400000000, -0.0003830500000000 ] - [ -0.0001739400000000, -0.0023498400000000, 0.0020988600000000 ] - [ -0.0000982700000000, 0.0005287700000000, 0.0000820100000000 ] - [ 0.0000847800000000, 0.0000402300000000, -0.0001392500000000 ] - [ 0.0023091300000000, 0.0011304700000000, -0.0015143200000000 ] - [ 0.0000865100000000, 0.0000392100000000, -0.0001549100000000 ] - [ 0.0020517900000000, 0.0010854800000000, 0.0011688400000000 ] - [ 0.0119370300000000, -0.0022358200000000, 0.0001415200000000 ] - [ 0.0001023600000000, 0.0000172100000000, -0.0001436900000000 ] - [ 0.0006931100000000, -0.0003888500000000, -0.0001549700000000 ] - [ 0.0000693000000000, -0.0001210600000000, -0.0001467000000000 ] - [ 0.0116960400000000, 0.0019116100000000, -0.0004192900000000 ] - [ 0.0000104700000000, -0.0003212600000000, -0.0001438700000000 ] - [ 0.0006048500000000, 0.0000889200000000, -0.0001327500000000 ] - [ -0.0000227000000000, -0.0001840300000000, -0.0001403500000000 ] - [ -0.0000063300000000, 0.0002609700000000, -0.0001495100000000 ] - [ 0.0022143200000000, -0.0008195600000000, 0.0012127000000000 ] - [ -0.0000048900000000, 0.0002625900000000, -0.0001311900000000 ] - [ 0.0019611300000000, -0.0007773600000000, -0.0014459500000000 ] - [ -0.1995573600000000, -0.0037600100000000, -0.0005975500000000 ] - [ 0.0000581000000000, -0.0018687100000000, -0.0004270700000000 ] - [ -0.0080100700000000, -0.0018618000000000, -0.0004286300000000 ] - [ -0.0000856500000000, -0.0018706400000000, -0.0004266000000000 ] - [ -0.0000130300000000, 0.0018678700000000, -0.0004295500000000 ] - [ -0.0319026700000000, 0.0018422900000000, -0.0003997500000000 ] - [ -0.0000134200000000, 0.0018685000000000, -0.0004249400000000 ] - [ -0.0319034100000000, 0.0018423500000000, -0.0004539000000000 ] - [ 0.0018840200000000, -0.0018776700000000, -0.0004265400000000 ] - [ 0.0018843700000000, -0.0018570900000000, -0.0004258300000000 ] - [ 0.0008521200000000, -0.0018709500000000, -0.0004271500000000 ] - [ 0.0008523600000000, -0.0018712700000000, -0.0004265500000000 ] - [ 0.0017874200000000, 0.0018682900000000, -0.0004370500000000 ] - [ 0.0010341100000000, 0.0018678000000000, -0.0004314500000000 ] - [ 0.0017861400000000, 0.0018655800000000, -0.0004184900000000 ] - [ 0.0010344000000000, 0.0018679900000000, -0.0004230700000000 ] - [ -0.0017349400000000, -0.0020524300000000, -0.0002074400000000 ] - [ -0.0014960100000000, -0.0005131100000000, -0.0000839900000000 ] - [ -0.0011640500000000, -0.0012387300000000, 0.0003588200000000 ] - [ -0.0006839100000000, -0.0007353600000000, 0.0002925300000000 ] - [ -0.0016021000000000, 0.0000777600000000, 0.0003790000000000 ] - [ -0.0016731700000000, 0.0015702900000000, 0.0003787600000000 ] - [ -0.0010096500000000, 0.0008118200000000, -0.0000827600000000 ] - [ -0.0007480400000000, 0.0013454900000000, -0.0000757000000000 ] - [ 0.0173107300000000, -0.0006361400000000, 0.0004793800000000 ] - [ 0.0012860500000000, -0.0010717900000000, 0.0004385400000000 ] - [ 0.0018051700000000, -0.0010771300000000, 0.0004378200000000 ] - [ 0.0002009500000000, -0.0010706200000000, 0.0004376300000000 ] - [ 0.0007641000000000, 0.0010730800000000, 0.0004378500000000 ] - [ 0.0051977100000000, 0.0010835300000000, 0.0004361700000000 ] - [ 0.0007815700000000, 0.0010711400000000, 0.0004387400000000 ] - [ 0.0056324000000000, 0.0010855200000000, 0.0004375900000000 ] - [ -0.0009304900000000, 0.0019485400000000, -0.0001084800000000 ] - [ -0.0009841500000000, 0.0004420600000000, -0.0001085200000000 ] - [ -0.0003254500000000, 0.0012053400000000, 0.0003652000000000 ] - [ -0.0000730100000000, 0.0006726300000000, 0.0003541900000000 ] - [ -0.0010586300000000, 0.0000470100000000, 0.0004916800000000 ] - [ -0.0008126500000000, -0.0015066000000000, 0.0003666200000000 ] - [ -0.0004930900000000, -0.0007764300000000, -0.0000855400000000 ] - [ -0.0000011900000000, -0.0012779600000000, -0.0000193900000000 ] - [ -0.0002965200000000, -0.0010035200000000, 0.0001049300000000 ] - [ 0.0518695900000000, 0.0111983500000000, -0.0216511100000000 ] - [ -0.0002676100000000, -0.0009930000000000, 0.0001592500000000 ] - [ 0.0017535900000000, -0.0007856800000000, -0.0053406500000000 ] - [ 0.0530881700000000, 0.0099865600000000, 0.0247850900000000 ] - [ -0.0003083100000000, 0.0009620100000000, 0.0001718500000000 ] - [ 0.0017957800000000, 0.0019161800000000, 0.0054779200000000 ] - [ -0.0002653900000000, 0.0009894000000000, 0.0001264100000000 ] - [ -0.0002604900000000, -0.0010675100000000, 0.0004381900000000 ] - [ -0.0033159900000000, -0.0010901600000000, 0.0004397500000000 ] - [ -0.0001771100000000, -0.0010709700000000, 0.0004378500000000 ] - [ -0.0010013800000000, -0.0010751000000000, 0.0004377000000000 ] - [ -0.0018942900000000, 0.0010689600000000, 0.0004458800000000 ] - [ -0.0001930600000000, 0.0010745500000000, 0.0004391900000000 ] - [ -0.0024250500000000, 0.0010723300000000, 0.0004267700000000 ] - [ -0.0002006400000000, 0.0010712700000000, 0.0004375300000000 ] - [ 0.0525948700000000, -0.0073006300000000, -0.0228447200000000 ] - [ 0.0003735500000000, 0.0010537400000000, 0.0001028700000000 ] - [ 0.0024661000000000, 0.0000965300000000, -0.0052087000000000 ] - [ 0.0004145700000000, 0.0010271300000000, 0.0001509100000000 ] - [ 0.0003835600000000, -0.0010125500000000, 0.0001735700000000 ] - [ 0.0514146300000000, -0.0123902200000000, 0.0203858500000000 ] - [ 0.0004099600000000, -0.0010223600000000, 0.0001161100000000 ] - [ 0.0024190800000000, -0.0012303300000000, 0.0056331800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0032129100000000, -0.0006656100000000, 0.0050698200000000 ] - [ -0.0001048900000000, 0.0014563200000000, -0.0003618700000000 ] - [ 0.0023087200000000, -0.0007378200000000, -0.0045804300000000 ] - [ -0.0000787300000000, 0.0013796400000000, 0.0001152300000000 ] - [ 0.0030706800000000, 0.0048479900000000, -0.0004828700000000 ] - [ -0.0043847200000000, 0.0074214900000000, 0.0002663300000000 ] - [ 0.0001173800000000, -0.0000771900000000, 0.0000043500000000 ] - [ -0.0002676100000000, 0.0004417200000000, -0.0002463300000000 ] - [ -0.0030706800000000, 0.0048479900000000, -0.0004828700000000 ] - [ 0.0043847200000000, 0.0074214900000000, 0.0002663300000000 ] - [ -0.0001173800000000, -0.0000771900000000, 0.0000043500000000 ] - [ 0.0002676100000000, 0.0004417200000000, -0.0002463300000000 ] - [ -0.0032129100000000, -0.0006656100000000, 0.0050698200000000 ] - [ 0.0001048900000000, 0.0014563200000000, -0.0003618700000000 ] - [ -0.0023087200000000, -0.0007378200000000, -0.0045804300000000 ] - [ 0.0000787300000000, 0.0013796400000000, 0.0001152300000000 ] - [ -0.0002648000000000, 0.0009255800000000, 0.0002283600000000 ] - [ 0.0013451600000000, 0.0000960900000000, -0.0008262600000000 ] - [ -0.0002613300000000, 0.0008513100000000, -0.0004885200000000 ] - [ 0.0010708700000000, 0.0000517900000000, 0.0003908000000000 ] - [ -0.0015534500000000, -0.0043318800000000, -0.0001761700000000 ] - [ -0.0000740100000000, 0.0010562700000000, -0.0001624700000000 ] - [ 0.0003404500000000, -0.0013259500000000, -0.0001017900000000 ] - [ -0.0000478700000000, 0.0005593600000000, -0.0001600400000000 ] - [ 0.0015534500000000, -0.0043318800000000, -0.0001761700000000 ] - [ 0.0000740100000000, 0.0010562700000000, -0.0001624700000000 ] - [ -0.0003404500000000, -0.0013259500000000, -0.0001017900000000 ] - [ 0.0000478700000000, 0.0005593600000000, -0.0001600400000000 ] - [ 0.0002648000000000, 0.0009255800000000, 0.0002283600000000 ] - [ -0.0013451600000000, 0.0000960900000000, -0.0008262600000000 ] - [ 0.0002613300000000, 0.0008513100000000, -0.0004885200000000 ] - [ -0.0010708700000000, 0.0000517900000000, 0.0003908000000000 ] - [ 0.0000000000000000, -0.2980494900000000, -0.0134751900000000 ] - [ 0.0000000000000000, 0.0020921300000000, -0.0003362400000000 ] - [ 0.0000000000000000, -0.0064198500000000, -0.0008698100000000 ] - [ 0.0000000000000000, 0.0002225200000000, -0.0004095800000000 ] - [ 0.0000000000000000, 0.0049180200000000, 0.0003805500000000 ] - [ 0.0000000000000000, 0.0051804200000000, -0.0229324700000000 ] - [ 0.0000000000000000, 0.0049132900000000, -0.0012588700000000 ] - [ 0.0000000000000000, 0.0051694900000000, 0.0193623000000000 ] - [ 0.0000000000000000, -0.0014478000000000, -0.0005756700000000 ] - [ 0.0000000000000000, -0.0014506100000000, -0.0004931500000000 ] - [ 0.0000000000000000, -0.0015405900000000, -0.0001534500000000 ] - [ 0.0000000000000000, -0.0015438700000000, -0.0005817700000000 ] - [ 0.0000000000000000, -0.0004985300000000, 0.0010710500000000 ] - [ 0.0000000000000000, 0.0035769200000000, -0.0010388900000000 ] - [ 0.0000000000000000, -0.0005005600000000, -0.0017297300000000 ] - [ 0.0000000000000000, 0.0035788300000000, 0.0002384600000000 ] - [ -0.0016310600000000, -0.0005413800000000, -0.0005807900000000 ] - [ 0.0001736800000000, -0.0018938600000000, 0.0006015900000000 ] - [ -0.0006117600000000, -0.0007100200000000, 0.0005186700000000 ] - [ -0.0002579500000000, -0.0015633600000000, 0.0000743400000000 ] - [ -0.0014918500000000, 0.0015693500000000, 0.0010603600000000 ] - [ 0.0003127600000000, 0.0001265600000000, -0.0004498300000000 ] - [ -0.0007789800000000, 0.0011557400000000, -0.0004323300000000 ] - [ -0.0001932400000000, 0.0003700300000000, 0.0002583600000000 ] - [ 0.0000000000000000, 0.1773951400000000, 0.0160327800000000 ] - [ 0.0000000000000000, -0.0045825900000000, 0.0004591300000000 ] - [ 0.0000000000000000, 0.0017912600000000, 0.0007092400000000 ] - [ 0.0000000000000000, -0.0028912000000000, 0.0003849000000000 ] - [ 0.0000000000000000, -0.0014813000000000, -0.0017488500000000 ] - [ 0.0000000000000000, -0.0011001900000000, 0.0027167700000000 ] - [ 0.0000000000000000, -0.0015782500000000, 0.0029938600000000 ] - [ 0.0000000000000000, -0.0006542800000000, -0.0021574800000000 ] - [ 0.0014918500000000, 0.0015693500000000, 0.0010603600000000 ] - [ -0.0003127600000000, 0.0001265600000000, -0.0004498300000000 ] - [ 0.0007789800000000, 0.0011557400000000, -0.0004323300000000 ] - [ 0.0001932400000000, 0.0003700300000000, 0.0002583600000000 ] - [ 0.0016310600000000, -0.0005413800000000, -0.0005807900000000 ] - [ -0.0001736800000000, -0.0018938600000000, 0.0006015900000000 ] - [ 0.0006117600000000, -0.0007100200000000, 0.0005186700000000 ] - [ 0.0002579500000000, -0.0015633600000000, 0.0000743400000000 ] - [ -0.0004645500000000, -0.0030846600000000, 0.0000758300000000 ] - [ 0.0140205400000000, 0.0254054400000000, -0.0158608700000000 ] - [ -0.0000929500000000, -0.0022438100000000, 0.0007580000000000 ] - [ -0.0011418500000000, 0.0001244900000000, -0.0018933400000000 ] - [ 0.0111656100000000, 0.0246979600000000, 0.0144595400000000 ] - [ -0.0003713300000000, -0.0010060100000000, 0.0000998600000000 ] - [ -0.0012659300000000, 0.0030427800000000, 0.0033188500000000 ] - [ -0.0000647200000000, -0.0002360700000000, -0.0004040900000000 ] - [ 0.0000000000000000, -0.0021737300000000, 0.0004197800000000 ] - [ 0.0000000000000000, -0.0001931600000000, 0.0002210000000000 ] - [ 0.0000000000000000, -0.0017873300000000, 0.0004303100000000 ] - [ 0.0000000000000000, -0.0008102200000000, 0.0004202900000000 ] - [ 0.0000000000000000, 0.0033034100000000, 0.0001921000000000 ] - [ 0.0000000000000000, -0.0004212400000000, 0.0005266300000000 ] - [ 0.0000000000000000, 0.0030848800000000, 0.0005822900000000 ] - [ 0.0000000000000000, -0.0004261000000000, 0.0004351700000000 ] - [ -0.0111656100000000, 0.0246979600000000, 0.0144595400000000 ] - [ 0.0003713300000000, -0.0010060100000000, 0.0000998600000000 ] - [ 0.0012659300000000, 0.0030427800000000, 0.0033188500000000 ] - [ 0.0000647200000000, -0.0002360700000000, -0.0004040900000000 ] - [ 0.0004645500000000, -0.0030846600000000, 0.0000758300000000 ] - [ -0.0140205400000000, 0.0254054400000000, -0.0158608700000000 ] - [ 0.0000929500000000, -0.0022438100000000, 0.0007580000000000 ] - [ 0.0011418500000000, 0.0001244900000000, -0.0018933400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0031349300000000, 0.0009706200000000, -0.0053817700000000 ] - [ 0.0001962800000000, -0.0011543200000000, 0.0000713100000000 ] - [ -0.0022311300000000, 0.0010459000000000, 0.0043178800000000 ] - [ 0.0001697700000000, -0.0010765500000000, -0.0003996400000000 ] - [ -0.0029881700000000, -0.0051817800000000, 0.0001926700000000 ] - [ 0.0044138300000000, -0.0076417900000000, -0.0005509100000000 ] - [ -0.0000250700000000, -0.0002246500000000, -0.0002916200000000 ] - [ 0.0003589800000000, -0.0007488100000000, -0.0000399400000000 ] - [ 0.0029881700000000, -0.0051817800000000, 0.0001926700000000 ] - [ -0.0044138300000000, -0.0076417900000000, -0.0005509100000000 ] - [ 0.0000250700000000, -0.0002246500000000, -0.0002916200000000 ] - [ -0.0003589800000000, -0.0007488100000000, -0.0000399400000000 ] - [ 0.0031349300000000, 0.0009706200000000, -0.0053817700000000 ] - [ -0.0001962800000000, -0.0011543200000000, 0.0000713100000000 ] - [ 0.0022311300000000, 0.0010459000000000, 0.0043178800000000 ] - [ -0.0001697700000000, -0.0010765500000000, -0.0003996400000000 ] - [ 0.0003578100000000, -0.0006231800000000, -0.0005156200000000 ] - [ -0.0012495200000000, 0.0002040400000000, 0.0005349800000000 ] - [ 0.0003547900000000, -0.0005486300000000, 0.0002011500000000 ] - [ -0.0009771600000000, 0.0002470400000000, -0.0006756100000000 ] - [ 0.0016285000000000, 0.0040456800000000, -0.0001120100000000 ] - [ 0.0001676700000000, -0.0013574000000000, -0.0001252200000000 ] - [ -0.0002491300000000, 0.0010268100000000, -0.0001856300000000 ] - [ 0.0001410300000000, -0.0008630400000000, -0.0001270800000000 ] - [ -0.0016285000000000, 0.0040456800000000, -0.0001120100000000 ] - [ -0.0001676700000000, -0.0013574000000000, -0.0001252200000000 ] - [ 0.0002491300000000, 0.0010268100000000, -0.0001856300000000 ] - [ -0.0001410300000000, -0.0008630400000000, -0.0001270800000000 ] - [ -0.0003578100000000, -0.0006231800000000, -0.0005156200000000 ] - [ 0.0012495200000000, 0.0002040400000000, 0.0005349800000000 ] - [ -0.0003547900000000, -0.0005486300000000, 0.0002011500000000 ] - [ 0.0009771600000000, 0.0002470400000000, -0.0006756100000000 ] - [ 0.0000000000000000, 0.3048613900000000, 0.0142788200000000 ] - [ 0.0000000000000000, -0.0058250200000000, -0.0005193200000000 ] - [ 0.0000000000000000, 0.0026887000000000, 0.0000159800000000 ] - [ 0.0000000000000000, -0.0039652400000000, -0.0004431200000000 ] - [ 0.0000000000000000, -0.0011800100000000, -0.0012396400000000 ] - [ 0.0000000000000000, -0.0015267900000000, 0.0220138900000000 ] - [ 0.0000000000000000, -0.0011836300000000, 0.0004078700000000 ] - [ 0.0000000000000000, -0.0015350700000000, -0.0201630300000000 ] - [ 0.0000000000000000, -0.0022917600000000, -0.0002791200000000 ] - [ 0.0000000000000000, -0.0022971300000000, -0.0003622200000000 ] - [ 0.0000000000000000, -0.0021986300000000, -0.0006999700000000 ] - [ 0.0000000000000000, -0.0022055500000000, -0.0002714300000000 ] - [ 0.0000000000000000, 0.0042505400000000, -0.0019283700000000 ] - [ 0.0000000000000000, 0.0001586200000000, 0.0001772600000000 ] - [ 0.0000000000000000, 0.0042509100000000, 0.0008757800000000 ] - [ 0.0000000000000000, 0.0001601900000000, -0.0010846600000000 ] - [ 0.0009519500000000, -0.0014763700000000, 0.0008581700000000 ] - [ -0.0008534800000000, -0.0001213000000000, -0.0003197500000000 ] - [ -0.0000684400000000, -0.0013078000000000, -0.0002433400000000 ] - [ -0.0004248000000000, -0.0004484600000000, 0.0001985900000000 ] - [ 0.0008133600000000, 0.0004444700000000, -0.0007859100000000 ] - [ -0.0009924200000000, 0.0018894000000000, 0.0007201000000000 ] - [ 0.0000970600000000, 0.0008583200000000, 0.0007096400000000 ] - [ -0.0004876400000000, 0.0016497700000000, 0.0000190600000000 ] - [ 0.0000000000000000, -0.1896983700000000, -0.0163448900000000 ] - [ 0.0000000000000000, 0.0024284200000000, 0.0004178300000000 ] - [ 0.0000000000000000, -0.0039473400000000, 0.0001637300000000 ] - [ 0.0000000000000000, 0.0007539700000000, 0.0004900300000000 ] - [ 0.0000000000000000, 0.0036255200000000, 0.0026253500000000 ] - [ 0.0000000000000000, 0.0032638000000000, -0.0018290400000000 ] - [ 0.0000000000000000, 0.0037335800000000, -0.0021254200000000 ] - [ 0.0000000000000000, 0.0028161500000000, 0.0030065700000000 ] - [ -0.0008133600000000, 0.0004444700000000, -0.0007859100000000 ] - [ 0.0009924200000000, 0.0018894000000000, 0.0007201000000000 ] - [ -0.0000970600000000, 0.0008583200000000, 0.0007096400000000 ] - [ 0.0004876400000000, 0.0016497700000000, 0.0000190600000000 ] - [ -0.0009519500000000, -0.0014763700000000, 0.0008581700000000 ] - [ 0.0008534800000000, -0.0001213000000000, -0.0003197500000000 ] - [ 0.0000684400000000, -0.0013078000000000, -0.0002433400000000 ] - [ 0.0004248000000000, -0.0004484600000000, 0.0001985900000000 ] - [ -0.0002196600000000, 0.0010673800000000, 0.0002022500000000 ] - [ -0.0143885600000000, -0.0274666200000000, 0.0158110300000000 ] - [ -0.0005901400000000, 0.0002292800000000, -0.0004837300000000 ] - [ 0.0004627200000000, -0.0021404500000000, 0.0021847800000000 ] - [ -0.0117235400000000, -0.0228156600000000, -0.0140674000000000 ] - [ -0.0003136600000000, 0.0030212400000000, 0.0001753400000000 ] - [ 0.0005856300000000, -0.0010329100000000, -0.0030568700000000 ] - [ -0.0006197900000000, 0.0022517200000000, 0.0006804800000000 ] - [ 0.0000000000000000, 0.0000316800000000, 0.0004554700000000 ] - [ 0.0000000000000000, -0.0019384400000000, 0.0006570900000000 ] - [ 0.0000000000000000, -0.0003526800000000, 0.0004452300000000 ] - [ 0.0000000000000000, -0.0013278400000000, 0.0004555400000000 ] - [ 0.0000000000000000, -0.0011739200000000, 0.0006851000000000 ] - [ 0.0000000000000000, 0.0025640300000000, 0.0003510900000000 ] - [ 0.0000000000000000, -0.0009500500000000, 0.0002967700000000 ] - [ 0.0000000000000000, 0.0025661100000000, 0.0004400200000000 ] - [ 0.0117235400000000, -0.0228156600000000, -0.0140674000000000 ] - [ 0.0003136600000000, 0.0030212400000000, 0.0001753400000000 ] - [ -0.0005856300000000, -0.0010329100000000, -0.0030568700000000 ] - [ 0.0006197900000000, 0.0022517200000000, 0.0006804800000000 ] - [ 0.0002196600000000, 0.0010673800000000, 0.0002022500000000 ] - [ 0.0143885600000000, -0.0274666200000000, 0.0158110300000000 ] - [ 0.0005901400000000, 0.0002292800000000, -0.0004837300000000 ] - [ -0.0004627200000000, -0.0021404500000000, 0.0021847800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0028702400000000, 0.0052480700000000, 0.0032984500000000 ] - [ 0.0005349500000000, -0.0008803700000000, -0.0002403000000000 ] - [ -0.0022580000000000, -0.0044453300000000, 0.0028231700000000 ] - [ -0.0004771800000000, 0.0011642700000000, -0.0000825900000000 ] - [ 0.0001121800000000, -0.0001954800000000, -0.0010004900000000 ] - [ -0.0001880700000000, 0.0002595900000000, -0.0047356400000000 ] - [ 0.0000579800000000, -0.0001801500000000, 0.0007185700000000 ] - [ 0.0001678600000000, -0.0001356500000000, 0.0019838500000000 ] - [ -0.0001121800000000, -0.0001954800000000, -0.0010004900000000 ] - [ 0.0001880700000000, 0.0002595900000000, -0.0047356400000000 ] - [ -0.0000579800000000, -0.0001801500000000, 0.0007185700000000 ] - [ -0.0001678600000000, -0.0001356500000000, 0.0019838500000000 ] - [ -0.0028702400000000, 0.0052480700000000, 0.0032984500000000 ] - [ -0.0005349500000000, -0.0008803700000000, -0.0002403000000000 ] - [ 0.0022580000000000, -0.0044453300000000, 0.0028231700000000 ] - [ 0.0004771800000000, 0.0011642700000000, -0.0000825900000000 ] - [ -0.0000514100000000, 0.0003133000000000, -0.0001211000000000 ] - [ -0.0023330600000000, -0.0008762400000000, 0.0008152700000000 ] - [ 0.0001111500000000, -0.0000199300000000, -0.0001634400000000 ] - [ 0.0023678500000000, 0.0012986900000000, 0.0010485500000000 ] - [ 0.0004278000000000, -0.0002983100000000, -0.0049906700000000 ] - [ 0.0000320600000000, -0.0001191000000000, -0.0004675900000000 ] - [ 0.0000591100000000, -0.0001374900000000, 0.0016042100000000 ] - [ 0.0000489500000000, -0.0001651600000000, 0.0001774300000000 ] - [ -0.0004278000000000, -0.0002983100000000, -0.0049906700000000 ] - [ -0.0000320600000000, -0.0001191000000000, -0.0004675900000000 ] - [ -0.0000591100000000, -0.0001374900000000, 0.0016042100000000 ] - [ -0.0000489500000000, -0.0001651600000000, 0.0001774300000000 ] - [ 0.0000514100000000, 0.0003133000000000, -0.0001211000000000 ] - [ 0.0023330600000000, -0.0008762400000000, 0.0008152700000000 ] - [ -0.0001111500000000, -0.0000199300000000, -0.0001634400000000 ] - [ -0.0023678500000000, 0.0012986900000000, 0.0010485500000000 ] - [ 0.0000000000000000, -0.0181987300000000, -0.2670606300000000 ] - [ 0.0000000000000000, -0.0017792600000000, -0.0015161600000000 ] - [ 0.0000000000000000, -0.0023154300000000, 0.0140334400000000 ] - [ 0.0000000000000000, -0.0018559000000000, 0.0006272100000000 ] - [ 0.0000000000000000, 0.0026996100000000, -0.0004079400000000 ] - [ 0.0000000000000000, -0.0177029400000000, 0.0498824400000000 ] - [ 0.0000000000000000, 0.0010558300000000, -0.0004093500000000 ] - [ 0.0000000000000000, 0.0245282000000000, 0.0504491800000000 ] - [ 0.0000000000000000, -0.0019331500000000, -0.0028696200000000 ] - [ 0.0000000000000000, -0.0020208100000000, -0.0028708000000000 ] - [ 0.0000000000000000, -0.0020266800000000, 0.0020268800000000 ] - [ 0.0000000000000000, -0.0015972500000000, 0.0020267400000000 ] - [ 0.0000000000000000, 0.0031735300000000, -0.0004133300000000 ] - [ 0.0000000000000000, 0.0012057500000000, -0.0004251100000000 ] - [ 0.0000000000000000, 0.0003724300000000, -0.0004217400000000 ] - [ 0.0000000000000000, 0.0024737700000000, -0.0004284500000000 ] - [ -0.0009648200000000, -0.0015191000000000, 0.0012110200000000 ] - [ -0.0006345200000000, -0.0006021800000000, 0.0009372300000000 ] - [ 0.0002435200000000, -0.0003659800000000, -0.0010131300000000 ] - [ -0.0000900000000000, -0.0013947500000000, -0.0006442800000000 ] - [ 0.0000448900000000, 0.0017594300000000, 0.0012380500000000 ] - [ -0.0000541000000000, 0.0005526900000000, 0.0010213300000000 ] - [ -0.0007545100000000, 0.0004165400000000, -0.0009820900000000 ] - [ -0.0006222400000000, 0.0014626500000000, -0.0007641100000000 ] - [ 0.0000000000000000, 0.0157945400000000, 0.0206850700000000 ] - [ 0.0000000000000000, -0.0011098900000000, 0.0014691800000000 ] - [ 0.0000000000000000, -0.0009443300000000, -0.0032109200000000 ] - [ 0.0000000000000000, -0.0011073500000000, -0.0007812000000000 ] - [ 0.0000000000000000, -0.0004356200000000, 0.0003672300000000 ] - [ 0.0000000000000000, 0.0080339000000000, -0.0042069000000000 ] - [ 0.0000000000000000, 0.0026266000000000, 0.0009416500000000 ] - [ 0.0000000000000000, -0.0075036900000000, -0.0028475600000000 ] - [ -0.0000448900000000, 0.0017594300000000, 0.0012380500000000 ] - [ 0.0000541000000000, 0.0005526900000000, 0.0010213300000000 ] - [ 0.0007545100000000, 0.0004165400000000, -0.0009820900000000 ] - [ 0.0006222400000000, 0.0014626500000000, -0.0007641100000000 ] - [ 0.0009648200000000, -0.0015191000000000, 0.0012110200000000 ] - [ 0.0006345200000000, -0.0006021800000000, 0.0009372300000000 ] - [ -0.0002435200000000, -0.0003659800000000, -0.0010131300000000 ] - [ 0.0000900000000000, -0.0013947500000000, -0.0006442800000000 ] - [ -0.0003769500000000, -0.0011578500000000, 0.0005548900000000 ] - [ -0.0243652400000000, -0.0140036900000000, 0.0410576800000000 ] - [ -0.0003055200000000, -0.0009338100000000, -0.0003016000000000 ] - [ -0.0017178900000000, 0.0001841400000000, -0.0096007300000000 ] - [ 0.0277782100000000, 0.0126982900000000, 0.0467065700000000 ] - [ -0.0003573600000000, 0.0010635000000000, 0.0006756700000000 ] - [ 0.0008639200000000, -0.0005424800000000, -0.0094174600000000 ] - [ -0.0003360900000000, 0.0008937500000000, -0.0003803900000000 ] - [ 0.0000000000000000, -0.0010964700000000, 0.0009639400000000 ] - [ 0.0000000000000000, -0.0011569200000000, 0.0025874400000000 ] - [ 0.0000000000000000, -0.0009764200000000, -0.0000829300000000 ] - [ 0.0000000000000000, -0.0011738800000000, -0.0017456400000000 ] - [ 0.0000000000000000, -0.0002582900000000, 0.0001822700000000 ] - [ 0.0000000000000000, 0.0012615200000000, 0.0003716000000000 ] - [ 0.0000000000000000, 0.0023933100000000, 0.0006539600000000 ] - [ 0.0000000000000000, 0.0008902800000000, 0.0004973700000000 ] - [ -0.0277782100000000, 0.0126982900000000, 0.0467065700000000 ] - [ 0.0003573600000000, 0.0010635000000000, 0.0006756700000000 ] - [ -0.0008639200000000, -0.0005424800000000, -0.0094174600000000 ] - [ 0.0003360900000000, 0.0008937500000000, -0.0003803900000000 ] - [ 0.0003769500000000, -0.0011578500000000, 0.0005548900000000 ] - [ 0.0243652400000000, -0.0140036900000000, 0.0410576800000000 ] - [ 0.0003055200000000, -0.0009338100000000, -0.0003016000000000 ] - [ 0.0017178900000000, 0.0001841400000000, -0.0096007300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0028133500000000, -0.0049774600000000, -0.0036073000000000 ] - [ -0.0004447100000000, 0.0011828200000000, -0.0000458800000000 ] - [ 0.0023242300000000, 0.0047250600000000, -0.0030962600000000 ] - [ 0.0005665200000000, -0.0008606100000000, -0.0002065600000000 ] - [ -0.0000236100000000, -0.0001066500000000, 0.0007136700000000 ] - [ 0.0002885600000000, -0.0005836600000000, 0.0044449300000000 ] - [ 0.0000333000000000, -0.0001256800000000, -0.0010066500000000 ] - [ -0.0000788700000000, -0.0001636200000000, -0.0022712500000000 ] - [ 0.0000236100000000, -0.0001066500000000, 0.0007136700000000 ] - [ -0.0002885600000000, -0.0005836600000000, 0.0044449300000000 ] - [ -0.0000333000000000, -0.0001256800000000, -0.0010066500000000 ] - [ 0.0000788700000000, -0.0001636200000000, -0.0022712500000000 ] - [ 0.0028133500000000, -0.0049774600000000, -0.0036073000000000 ] - [ 0.0004447100000000, 0.0011828200000000, -0.0000458800000000 ] - [ -0.0023242300000000, 0.0047250600000000, -0.0030962600000000 ] - [ -0.0005665200000000, -0.0008606100000000, -0.0002065600000000 ] - [ 0.0001441800000000, -0.0000119700000000, -0.0001655500000000 ] - [ 0.0024347500000000, 0.0011842900000000, -0.0011041500000000 ] - [ -0.0000181200000000, 0.0003215300000000, -0.0001257500000000 ] - [ -0.0022689700000000, -0.0009924300000000, -0.0013369500000000 ] - [ -0.0003756700000000, 0.0000029600000000, 0.0047025200000000 ] - [ 0.0000604200000000, -0.0001848000000000, 0.0001796200000000 ] - [ 0.0000378700000000, -0.0001628900000000, -0.0018924400000000 ] - [ 0.0000442400000000, -0.0001390300000000, -0.0004649200000000 ] - [ 0.0003756700000000, 0.0000029600000000, 0.0047025200000000 ] - [ -0.0000604200000000, -0.0001848000000000, 0.0001796200000000 ] - [ -0.0000378700000000, -0.0001628900000000, -0.0018924400000000 ] - [ -0.0000442400000000, -0.0001390300000000, -0.0004649200000000 ] - [ -0.0001441800000000, -0.0000119700000000, -0.0001655500000000 ] - [ -0.0024347500000000, 0.0011842900000000, -0.0011041500000000 ] - [ 0.0000181200000000, 0.0003215300000000, -0.0001257500000000 ] - [ 0.0022689700000000, -0.0009924300000000, -0.0013369500000000 ] - [ 0.0000000000000000, 0.0095277700000000, 0.2654484700000000 ] - [ 0.0000000000000000, -0.0019640300000000, 0.0006613300000000 ] - [ 0.0000000000000000, -0.0014315600000000, -0.0148918200000000 ] - [ 0.0000000000000000, -0.0018880500000000, -0.0014815400000000 ] - [ 0.0000000000000000, 0.0010321900000000, -0.0004464300000000 ] - [ 0.0000000000000000, 0.0218260000000000, -0.0512946100000000 ] - [ 0.0000000000000000, 0.0026782900000000, -0.0004488700000000 ] - [ 0.0000000000000000, -0.0204161600000000, -0.0507282700000000 ] - [ 0.0000000000000000, -0.0018055900000000, 0.0020164300000000 ] - [ 0.0000000000000000, -0.0017236000000000, 0.0020164600000000 ] - [ 0.0000000000000000, -0.0017174300000000, -0.0028811600000000 ] - [ 0.0000000000000000, -0.0021423400000000, -0.0028801000000000 ] - [ 0.0000000000000000, 0.0005729000000000, -0.0004347000000000 ] - [ 0.0000000000000000, 0.0025271600000000, -0.0004253800000000 ] - [ 0.0000000000000000, 0.0033747200000000, -0.0004435500000000 ] - [ 0.0000000000000000, 0.0012580100000000, -0.0004290000000000 ] - [ 0.0002770800000000, -0.0004965900000000, -0.0009426400000000 ] - [ -0.0000525900000000, -0.0014097800000000, -0.0006630700000000 ] - [ -0.0009224400000000, -0.0016484600000000, 0.0012892500000000 ] - [ -0.0005959500000000, -0.0006180000000000, 0.0009190500000000 ] - [ -0.0007284700000000, 0.0002542500000000, -0.0009596900000000 ] - [ -0.0006388500000000, 0.0014660900000000, -0.0007442200000000 ] - [ 0.0000676200000000, 0.0015998000000000, 0.0012577700000000 ] - [ -0.0000562200000000, 0.0005547500000000, 0.0010374100000000 ] - [ 0.0000000000000000, -0.0172063200000000, -0.0195681000000000 ] - [ 0.0000000000000000, -0.0010286800000000, -0.0005942800000000 ] - [ 0.0000000000000000, -0.0011983800000000, 0.0040852300000000 ] - [ 0.0000000000000000, -0.0010323100000000, 0.0016565900000000 ] - [ 0.0000000000000000, 0.0025897900000000, 0.0005076800000000 ] - [ 0.0000000000000000, -0.0058938000000000, 0.0050773300000000 ] - [ 0.0000000000000000, -0.0004779600000000, -0.0000617500000000 ] - [ 0.0000000000000000, 0.0096422300000000, 0.0037213800000000 ] - [ 0.0007284700000000, 0.0002542500000000, -0.0009596900000000 ] - [ 0.0006388500000000, 0.0014660900000000, -0.0007442200000000 ] - [ -0.0000676200000000, 0.0015998000000000, 0.0012577700000000 ] - [ 0.0000562200000000, 0.0005547500000000, 0.0010374100000000 ] - [ -0.0002770800000000, -0.0004965900000000, -0.0009426400000000 ] - [ 0.0000525900000000, -0.0014097800000000, -0.0006630700000000 ] - [ 0.0009224400000000, -0.0016484600000000, 0.0012892500000000 ] - [ 0.0005959500000000, -0.0006180000000000, 0.0009190500000000 ] - [ -0.0003104000000000, -0.0008559700000000, -0.0002821800000000 ] - [ 0.0253664800000000, 0.0129376300000000, -0.0422208700000000 ] - [ -0.0003783100000000, -0.0010797800000000, 0.0005767700000000 ] - [ 0.0010266700000000, -0.0022054200000000, 0.0098823400000000 ] - [ -0.0265581700000000, -0.0098394900000000, -0.0446953900000000 ] - [ -0.0003326600000000, 0.0009528800000000, -0.0003988500000000 ] - [ -0.0015546900000000, 0.0025475000000000, 0.0096923100000000 ] - [ -0.0003493700000000, 0.0011234600000000, 0.0006551900000000 ] - [ 0.0000000000000000, -0.0010485400000000, -0.0000903500000000 ] - [ 0.0000000000000000, -0.0009759800000000, -0.0017114300000000 ] - [ 0.0000000000000000, -0.0011604700000000, 0.0009587300000000 ] - [ 0.0000000000000000, -0.0009761800000000, 0.0026215800000000 ] - [ 0.0000000000000000, 0.0023882800000000, 0.0006906500000000 ] - [ 0.0000000000000000, 0.0008886500000000, 0.0005027900000000 ] - [ 0.0000000000000000, -0.0002555700000000, 0.0002270300000000 ] - [ 0.0000000000000000, 0.0012555000000000, 0.0003791700000000 ] - [ 0.0265581700000000, -0.0098394900000000, -0.0446953900000000 ] - [ 0.0003326600000000, 0.0009528800000000, -0.0003988500000000 ] - [ 0.0015546900000000, 0.0025475000000000, 0.0096923100000000 ] - [ 0.0003493700000000, 0.0011234600000000, 0.0006551900000000 ] - [ 0.0003104000000000, -0.0008559700000000, -0.0002821800000000 ] - [ -0.0253664800000000, 0.0129376300000000, -0.0422208700000000 ] - [ 0.0003783100000000, -0.0010797800000000, 0.0005767700000000 ] - [ -0.0010266700000000, -0.0022054200000000, 0.0098823400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038840400000000, 0.0010907300000000, -0.0015950300000000 ] - [ 0.0001224500000000, 0.0002699600000000, -0.0001320100000000 ] - [ 0.0001787700000000, 0.0000310000000000, -0.0006808400000000 ] - [ 0.0001326100000000, 0.0001696000000000, -0.0001527700000000 ] - [ 0.0011215600000000, 0.0001012300000000, -0.0007433600000000 ] - [ 0.0001141500000000, -0.0003239900000000, -0.0001687100000000 ] - [ 0.0001771500000000, 0.0000884500000000, 0.0005108100000000 ] - [ 0.0001365500000000, -0.0002126800000000, -0.0001122300000000 ] - [ -0.0025071600000000, -0.0008538900000000, 0.0007853700000000 ] - [ -0.0001999700000000, -0.0001605100000000, -0.0001471800000000 ] - [ -0.0006388500000000, -0.0003089700000000, -0.0003108100000000 ] - [ -0.0001768800000000, -0.0001415800000000, -0.0001392700000000 ] - [ -0.0027375200000000, 0.0009182200000000, -0.0010077200000000 ] - [ -0.0001963900000000, 0.0001241000000000, -0.0001559900000000 ] - [ -0.0006097000000000, 0.0002983600000000, -0.0000040000000000 ] - [ -0.0001697400000000, 0.0001246900000000, -0.0001320200000000 ] - [ -0.0002896200000000, -0.0016565300000000, -0.0010252300000000 ] - [ -0.0002892100000000, 0.0007502200000000, -0.0001244100000000 ] - [ -0.0001903800000000, -0.0001566800000000, 0.0002081200000000 ] - [ -0.0000382300000000, 0.0002940600000000, -0.0001087100000000 ] - [ -0.0002811000000000, 0.0017090900000000, 0.0008073800000000 ] - [ -0.0003064600000000, -0.0007175700000000, -0.0000984700000000 ] - [ -0.0002571100000000, 0.0001839600000000, -0.0005736400000000 ] - [ -0.0000366600000000, -0.0003099800000000, -0.0001818200000000 ] - [ 0.0016463900000000, -0.0010538600000000, -0.0005096100000000 ] - [ 0.0005524400000000, -0.0001682500000000, -0.0002957200000000 ] - [ 0.0006097900000000, -0.0001899100000000, -0.0000812000000000 ] - [ 0.0001086400000000, -0.0000765600000000, 0.0000365100000000 ] - [ 0.0016850600000000, 0.0014524700000000, 0.0002468100000000 ] - [ 0.0005720000000000, 0.0000160900000000, 0.0001206600000000 ] - [ 0.0004739700000000, 0.0001466800000000, -0.0001538600000000 ] - [ 0.0001206200000000, 0.0000537400000000, -0.0003472600000000 ] - [ -0.0013975300000000, -0.0031717200000000, -0.0010540700000000 ] - [ -0.0011547400000000, -0.0013491300000000, -0.0007192400000000 ] - [ -0.0008312900000000, -0.0021441800000000, 0.0001625300000000 ] - [ -0.0003403200000000, -0.0017845900000000, -0.0001721800000000 ] - [ -0.0012644500000000, 0.0030327600000000, -0.0000359700000000 ] - [ -0.0013296000000000, 0.0012074000000000, -0.0001342100000000 ] - [ -0.0006664000000000, 0.0023106800000000, -0.0008452800000000 ] - [ -0.0004087600000000, 0.0017215800000000, -0.0007113300000000 ] - [ 0.0510850800000000, 0.0119292200000000, -0.0244986200000000 ] - [ 0.0000445400000000, -0.0019896300000000, -0.0004607600000000 ] - [ 0.0020644200000000, -0.0026779000000000, -0.0018118100000000 ] - [ 0.0000729500000000, -0.0016191200000000, -0.0003904100000000 ] - [ 0.0522600300000000, -0.0092524600000000, 0.0258824300000000 ] - [ 0.0000322900000000, 0.0018972800000000, -0.0004405200000000 ] - [ 0.0021066300000000, 0.0028014900000000, 0.0007942400000000 ] - [ 0.0000743000000000, 0.0015890800000000, -0.0004212600000000 ] - [ -0.1322165800000000, -0.0063776200000000, -0.0011832700000000 ] - [ -0.0004403900000000, -0.0009806000000000, 0.0001537600000000 ] - [ -0.0005881300000000, -0.0009785000000000, 0.0001480100000000 ] - [ -0.0004859400000000, -0.0010021600000000, 0.0001224900000000 ] - [ -0.0057618500000000, 0.0007203200000000, 0.0026564300000000 ] - [ -0.0004695200000000, 0.0011118700000000, 0.0001587100000000 ] - [ -0.0057628800000000, 0.0010191000000000, -0.0021231100000000 ] - [ -0.0004600600000000, 0.0009710400000000, 0.0001186300000000 ] - [ 0.0029788100000000, -0.0001699400000000, 0.0011100000000000 ] - [ 0.0001994000000000, -0.0012378100000000, 0.0004852800000000 ] - [ 0.0006369300000000, -0.0010331000000000, -0.0000942100000000 ] - [ 0.0000841300000000, -0.0011307600000000, 0.0003780100000000 ] - [ 0.0024321800000000, 0.0000337400000000, -0.0001501400000000 ] - [ 0.0002141100000000, 0.0013107000000000, 0.0003621700000000 ] - [ 0.0009847300000000, 0.0009401900000000, 0.0011763700000000 ] - [ 0.0000993200000000, 0.0011816200000000, 0.0004880900000000 ] - [ -0.0002068700000000, -0.0000050700000000, -0.0038980600000000 ] - [ 0.0003495900000000, 0.0011340300000000, 0.0001668500000000 ] - [ -0.0002024200000000, 0.0022905000000000, 0.0041545300000000 ] - [ 0.0003412000000000, 0.0008926000000000, 0.0001165100000000 ] - [ 0.0342411500000000, -0.0007149900000000, 0.0002102500000000 ] - [ 0.0002901200000000, -0.0009644700000000, 0.0001567600000000 ] - [ 0.0001729900000000, -0.0010924900000000, 0.0001779700000000 ] - [ 0.0003909100000000, -0.0009983900000000, 0.0001259800000000 ] - [ 0.0007365100000000, -0.0008595600000000, 0.0003395600000000 ] - [ 0.0007355300000000, -0.0010728700000000, -0.0000490300000000 ] - [ -0.0000483100000000, -0.0010141500000000, 0.0001571200000000 ] - [ -0.0000475000000000, -0.0010161700000000, 0.0001566700000000 ] - [ 0.0003856600000000, 0.0011229600000000, 0.0002550300000000 ] - [ 0.0002603800000000, 0.0011702700000000, 0.0000215900000000 ] - [ 0.0003848900000000, 0.0007323700000000, 0.0002519900000000 ] - [ 0.0002613200000000, 0.0008732900000000, 0.0000659000000000 ] - [ -0.0025867900000000, 0.0035300300000000, -0.0010800200000000 ] - [ -0.0007251600000000, -0.0009662100000000, 0.0002577100000000 ] - [ -0.0005708100000000, -0.0006687100000000, 0.0004820600000000 ] - [ -0.0001254900000000, -0.0013855900000000, 0.0006461100000000 ] - [ -0.0026046600000000, -0.0026980000000000, 0.0024049800000000 ] - [ -0.0006817600000000, 0.0009985100000000, 0.0005983200000000 ] - [ -0.0007544000000000, 0.0005416700000000, 0.0005141400000000 ] - [ -0.0001193000000000, 0.0014075300000000, 0.0002432700000000 ] - [ 0.0007221600000000, 0.0013701500000000, 0.0006312800000000 ] - [ 0.0006005700000000, 0.0001618500000000, 0.0006276500000000 ] - [ 0.0007282800000000, 0.0021692800000000, -0.0006437000000000 ] - [ 0.0005958700000000, 0.0006849900000000, -0.0002955700000000 ] - [ 0.0011827300000000, -0.0022616700000000, 0.0000486200000000 ] - [ 0.0011814000000000, 0.0002854500000000, 0.0002283400000000 ] - [ 0.0003064600000000, -0.0010644600000000, 0.0001682800000000 ] - [ 0.0003031300000000, -0.0009531900000000, 0.0000743800000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035649200000000, -0.0006857100000000, 0.0011641000000000 ] - [ -0.0000281900000000, 0.0000336800000000, -0.0001553000000000 ] - [ -0.0000763800000000, 0.0002732100000000, 0.0003902600000000 ] - [ -0.0000386400000000, 0.0001337100000000, -0.0001348400000000 ] - [ -0.0009006800000000, -0.0004639000000000, 0.0005313800000000 ] - [ -0.0000197500000000, 0.0000203800000000, -0.0001190300000000 ] - [ -0.0000742000000000, -0.0003905200000000, -0.0007931400000000 ] - [ -0.0000424000000000, -0.0000917600000000, -0.0001748600000000 ] - [ 0.0024097200000000, 0.0005588300000000, -0.0010827600000000 ] - [ 0.0001052100000000, -0.0001440500000000, -0.0001402200000000 ] - [ 0.0005414700000000, 0.0000068000000000, 0.0000271200000000 ] - [ 0.0000821900000000, -0.0001625900000000, -0.0001478400000000 ] - [ 0.0026381000000000, -0.0006214400000000, 0.0007295500000000 ] - [ 0.0001018000000000, 0.0001800900000000, -0.0001314500000000 ] - [ 0.0005126000000000, 0.0000047200000000, -0.0002867000000000 ] - [ 0.0000752300000000, 0.0001785500000000, -0.0001553500000000 ] - [ 0.0003705700000000, 0.0019668500000000, 0.0007398000000000 ] - [ 0.0003755900000000, -0.0004442400000000, -0.0001618900000000 ] - [ 0.0002771500000000, 0.0004589800000000, -0.0004950200000000 ] - [ 0.0001276700000000, 0.0000100000000000, -0.0001795000000000 ] - [ 0.0003622700000000, -0.0020199400000000, -0.0010984400000000 ] - [ 0.0003935400000000, 0.0004120300000000, -0.0001900200000000 ] - [ 0.0003424900000000, -0.0004862500000000, 0.0002851700000000 ] - [ 0.0001262100000000, 0.0000056600000000, -0.0001044300000000 ] - [ -0.0017254300000000, 0.0007537500000000, 0.0002193900000000 ] - [ -0.0006379600000000, -0.0001381200000000, 0.0000086800000000 ] - [ -0.0006942300000000, -0.0001080200000000, -0.0002063600000000 ] - [ -0.0001990000000000, -0.0002292600000000, -0.0003238600000000 ] - [ -0.0017614300000000, -0.0011576300000000, -0.0005341400000000 ] - [ -0.0006569400000000, 0.0002908600000000, -0.0004082900000000 ] - [ -0.0005606100000000, 0.0001513100000000, -0.0001337500000000 ] - [ -0.0002109900000000, 0.0002519200000000, 0.0000606100000000 ] - [ 0.0013971200000000, -0.0005897400000000, 0.0001877600000000 ] - [ 0.0011518300000000, -0.0023800000000000, -0.0001384900000000 ] - [ 0.0008286900000000, -0.0016011800000000, -0.0010036500000000 ] - [ 0.0003415700000000, -0.0019553100000000, -0.0006790000000000 ] - [ 0.0012641500000000, 0.0007287700000000, -0.0008111200000000 ] - [ 0.0013257200000000, 0.0025166400000000, -0.0007180500000000 ] - [ 0.0006647900000000, 0.0014379300000000, -0.0000206500000000 ] - [ 0.0004104300000000, 0.0020159600000000, -0.0001456100000000 ] - [ -0.0522003100000000, -0.0164935600000000, 0.0252291700000000 ] - [ -0.0000444300000000, -0.0017482700000000, -0.0003936700000000 ] - [ -0.0021101900000000, -0.0010762400000000, 0.0009318900000000 ] - [ -0.0000711800000000, -0.0021189600000000, -0.0004638500000000 ] - [ -0.0534158900000000, 0.0136496600000000, -0.0284433500000000 ] - [ -0.0000313600000000, 0.0018425700000000, -0.0004149600000000 ] - [ -0.0021507100000000, 0.0009543400000000, -0.0016271400000000 ] - [ -0.0000733500000000, 0.0021476500000000, -0.0004336000000000 ] - [ 0.1342038100000000, 0.0044726300000000, 0.0016425000000000 ] - [ -0.0002443700000000, -0.0010351800000000, 0.0001242300000000 ] - [ -0.0000765300000000, -0.0010399500000000, 0.0001323000000000 ] - [ -0.0001965600000000, -0.0010134500000000, 0.0001532500000000 ] - [ 0.0050733200000000, 0.0013052300000000, -0.0024635300000000 ] - [ -0.0002196800000000, 0.0009048300000000, 0.0001179600000000 ] - [ 0.0050712600000000, 0.0009984400000000, 0.0024961400000000 ] - [ -0.0002099200000000, 0.0010441400000000, 0.0001593100000000 ] - [ -0.0029691500000000, -0.0019559700000000, -0.0002227100000000 ] - [ -0.0001993900000000, -0.0009075000000000, 0.0003905400000000 ] - [ -0.0006365500000000, -0.0011110300000000, 0.0009588200000000 ] - [ -0.0000845300000000, -0.0010176000000000, 0.0004969700000000 ] - [ -0.0024250000000000, 0.0020953700000000, 0.0010152400000000 ] - [ -0.0002142300000000, 0.0008380600000000, 0.0005135800000000 ] - [ -0.0009829100000000, 0.0012048600000000, -0.0002860700000000 ] - [ -0.0000996600000000, 0.0009640400000000, 0.0003885900000000 ] - [ 0.0009079900000000, 0.0020182300000000, 0.0041812400000000 ] - [ 0.0003403400000000, 0.0008831900000000, 0.0001088300000000 ] - [ 0.0009126300000000, -0.0002705400000000, -0.0038859500000000 ] - [ 0.0003312000000000, 0.0011221700000000, 0.0001601000000000 ] - [ -0.0343616000000000, -0.0012995500000000, 0.0000649900000000 ] - [ 0.0003909600000000, -0.0010513800000000, 0.0001203300000000 ] - [ 0.0005128800000000, -0.0009233000000000, 0.0000991700000000 ] - [ 0.0002877100000000, -0.0010172400000000, 0.0001488600000000 ] - [ -0.0014128900000000, -0.0011638700000000, -0.0000603000000000 ] - [ -0.0014114600000000, -0.0009347400000000, 0.0003240600000000 ] - [ -0.0006285400000000, -0.0010021200000000, 0.0001196900000000 ] - [ -0.0006264600000000, -0.0009988400000000, 0.0001207900000000 ] - [ -0.0010573900000000, 0.0008976700000000, 0.0000279300000000 ] - [ -0.0009422100000000, 0.0008409800000000, 0.0002573900000000 ] - [ -0.0010580300000000, 0.0012892100000000, 0.0000219900000000 ] - [ -0.0009408900000000, 0.0011376300000000, 0.0002063700000000 ] - [ 0.0026206000000000, -0.0056606800000000, 0.0019436700000000 ] - [ 0.0007279300000000, -0.0011791000000000, 0.0006163800000000 ] - [ 0.0005767800000000, -0.0014639800000000, 0.0003964300000000 ] - [ 0.0001251900000000, -0.0007668900000000, 0.0002309700000000 ] - [ 0.0026368800000000, 0.0048277600000000, -0.0015134300000000 ] - [ 0.0006841200000000, 0.0011492800000000, 0.0002795800000000 ] - [ 0.0007611200000000, 0.0015921600000000, 0.0003610100000000 ] - [ 0.0001192900000000, 0.0007368800000000, 0.0006315300000000 ] - [ -0.0000526000000000, 0.0006478800000000, -0.0003520200000000 ] - [ 0.0000855200000000, 0.0018446500000000, -0.0003470000000000 ] - [ -0.0000468000000000, -0.0001398600000000, 0.0009120000000000 ] - [ 0.0000806200000000, 0.0013279300000000, 0.0005681900000000 ] - [ -0.0005082500000000, 0.0002349200000000, 0.0002250900000000 ] - [ -0.0005118000000000, -0.0022895700000000, 0.0000508100000000 ] - [ 0.0003671600000000, -0.0009507600000000, 0.0001086400000000 ] - [ 0.0003631400000000, -0.0010632300000000, 0.0002009500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014273200000000, 0.0029669700000000, -0.0012663800000000 ] - [ 0.0001465200000000, -0.0005348400000000, -0.0002300400000000 ] - [ 0.0000606000000000, 0.0008833400000000, -0.0001476900000000 ] - [ 0.0000814300000000, -0.0002676500000000, -0.0000752800000000 ] - [ -0.0000809700000000, 0.0021287500000000, -0.0004273300000000 ] - [ -0.0000624100000000, -0.0008639500000000, -0.0002020800000000 ] - [ 0.0001453400000000, 0.0005046700000000, -0.0001685000000000 ] - [ 0.0000170700000000, -0.0005758900000000, -0.0000623800000000 ] - [ -0.0003016300000000, 0.0004781000000000, -0.0002113200000000 ] - [ -0.0000276300000000, -0.0006670500000000, -0.0002185400000000 ] - [ -0.0000353200000000, 0.0002739500000000, -0.0001010500000000 ] - [ -0.0000253500000000, -0.0005388600000000, -0.0000538300000000 ] - [ 0.0000954800000000, 0.0007595600000000, -0.0001929900000000 ] - [ -0.0000835200000000, -0.0003570300000000, -0.0002488300000000 ] - [ -0.0000790500000000, 0.0006198100000000, -0.0000711000000000 ] - [ -0.0000819700000000, -0.0002329400000000, -0.0000566500000000 ] - [ -0.0011356100000000, 0.0001618900000000, -0.0010440800000000 ] - [ 0.0006195100000000, -0.0008570200000000, -0.0002122300000000 ] - [ -0.0002456200000000, 0.0002449100000000, 0.0005331500000000 ] - [ 0.0000684400000000, -0.0000653400000000, -0.0001748000000000 ] - [ 0.0011919900000000, -0.0001662000000000, -0.0009325300000000 ] - [ -0.0005040900000000, -0.0011624100000000, -0.0000490700000000 ] - [ 0.0004703000000000, 0.0000249500000000, 0.0005911700000000 ] - [ 0.0000120800000000, -0.0003579200000000, -0.0002230500000000 ] - [ -0.0000692100000000, 0.0019537900000000, -0.0000072600000000 ] - [ 0.0005757600000000, -0.0016605700000000, 0.0002340400000000 ] - [ -0.0003953000000000, -0.0000461900000000, 0.0007330200000000 ] - [ -0.0000831600000000, -0.0005842000000000, -0.0005274000000000 ] - [ 0.0003674300000000, 0.0003931400000000, -0.0010037800000000 ] - [ -0.0005925200000000, -0.0014834600000000, 0.0001490500000000 ] - [ 0.0001678300000000, 0.0001122100000000, 0.0006111800000000 ] - [ 0.0000206200000000, -0.0003032000000000, -0.0005369800000000 ] - [ -0.0010542200000000, -0.0013988000000000, -0.0009378900000000 ] - [ 0.0004949800000000, -0.0027554600000000, -0.0000249300000000 ] - [ -0.0002319300000000, -0.0015690400000000, 0.0002139000000000 ] - [ 0.0002698800000000, -0.0024274100000000, -0.0008125200000000 ] - [ 0.0009313300000000, 0.0024269400000000, -0.0011783900000000 ] - [ -0.0005657800000000, 0.0009918600000000, 0.0000303300000000 ] - [ 0.0001961200000000, 0.0020148600000000, 0.0001635500000000 ] - [ -0.0003381500000000, 0.0012322300000000, -0.0008844000000000 ] - [ 0.0116611400000000, 0.0245764500000000, -0.0137128100000000 ] - [ 0.0000046400000000, -0.0039464300000000, -0.0005786200000000 ] - [ 0.0002125900000000, -0.0007490700000000, 0.0007575100000000 ] - [ 0.0000155600000000, -0.0031056200000000, -0.0003533900000000 ] - [ -0.0086634700000000, 0.0255803900000000, -0.0117652500000000 ] - [ 0.0000459600000000, -0.0001415200000000, -0.0004814500000000 ] - [ -0.0009180500000000, 0.0039222300000000, 0.0011242900000000 ] - [ 0.0000196900000000, 0.0006256900000000, -0.0003134800000000 ] - [ -0.0056824600000000, -0.0451404400000000, 0.0394508400000000 ] - [ -0.0003151600000000, 0.0000890200000000, -0.0000039400000000 ] - [ -0.0003040200000000, -0.0013759300000000, -0.0008087200000000 ] - [ -0.0003352300000000, -0.0003735500000000, -0.0000721500000000 ] - [ -0.0003480800000000, -0.0040592100000000, -0.0029685700000000 ] - [ -0.0003067400000000, 0.0018677800000000, 0.0003336000000000 ] - [ -0.0000466300000000, -0.0040625800000000, -0.0007360700000000 ] - [ -0.0004402000000000, 0.0018665400000000, 0.0002902600000000 ] - [ 0.0005158700000000, -0.0023147400000000, 0.0009388400000000 ] - [ -0.0000458300000000, -0.0002035800000000, 0.0004012100000000 ] - [ 0.0001348400000000, -0.0016134200000000, 0.0000181300000000 ] - [ -0.0000473300000000, -0.0004368800000000, 0.0004964200000000 ] - [ -0.0002933400000000, -0.0002596300000000, 0.0008157600000000 ] - [ 0.0000625000000000, 0.0019224400000000, 0.0003433900000000 ] - [ -0.0002950700000000, 0.0006193500000000, -0.0001158300000000 ] - [ 0.0000712900000000, 0.0017550100000000, 0.0004983600000000 ] - [ 0.0016253200000000, -0.0011707100000000, -0.0011837100000000 ] - [ 0.0002289900000000, 0.0018532500000000, 0.0003441400000000 ] - [ -0.0006635400000000, -0.0011617500000000, -0.0009298600000000 ] - [ 0.0004634800000000, 0.0018518700000000, 0.0003288000000000 ] - [ 0.0001298100000000, -0.0116144700000000, 0.0023421200000000 ] - [ 0.0002973600000000, 0.0001571600000000, -0.0000255400000000 ] - [ 0.0004264900000000, -0.0015591700000000, -0.0002226600000000 ] - [ 0.0003296200000000, -0.0004452200000000, -0.0001000400000000 ] - [ -0.0004081800000000, -0.0010117000000000, 0.0003063900000000 ] - [ -0.0001877800000000, -0.0010157100000000, 0.0002783800000000 ] - [ -0.0003485800000000, -0.0009076400000000, -0.0000266100000000 ] - [ -0.0003458300000000, -0.0009104400000000, 0.0000051700000000 ] - [ -0.0000577800000000, 0.0010644900000000, 0.0003423400000000 ] - [ -0.0002106200000000, 0.0010607400000000, -0.0000824300000000 ] - [ -0.0004526300000000, 0.0010641700000000, -0.0000462800000000 ] - [ -0.0005042000000000, 0.0010601800000000, 0.0003183400000000 ] - [ 0.0059253400000000, 0.0052635700000000, -0.0048569600000000 ] - [ -0.0007608100000000, 0.0009251500000000, 0.0007702900000000 ] - [ 0.0001058200000000, -0.0018840200000000, 0.0004579500000000 ] - [ -0.0000131700000000, -0.0000715300000000, -0.0000393900000000 ] - [ -0.0051189100000000, 0.0052778200000000, -0.0055141500000000 ] - [ 0.0007184000000000, 0.0030064100000000, 0.0008715600000000 ] - [ -0.0003144200000000, -0.0001603900000000, 0.0009823700000000 ] - [ 0.0000053300000000, 0.0021002600000000, -0.0001720900000000 ] - [ 0.0015020400000000, 0.0013628300000000, 0.0009557300000000 ] - [ 0.0000226700000000, 0.0013107800000000, -0.0003060100000000 ] - [ 0.0007049100000000, 0.0013615700000000, -0.0003502900000000 ] - [ -0.0004949500000000, 0.0013095700000000, 0.0008279100000000 ] - [ -0.0009426300000000, -0.0002769900000000, 0.0000477600000000 ] - [ 0.0015918900000000, -0.0002758000000000, -0.0000057600000000 ] - [ 0.0002842900000000, -0.0009496700000000, 0.0000469000000000 ] - [ 0.0003931800000000, -0.0009534500000000, 0.0001012000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012976000000000, -0.0026559000000000, 0.0009572100000000 ] - [ -0.0000561200000000, 0.0008402100000000, -0.0000571000000000 ] - [ 0.0000350300000000, -0.0005741400000000, -0.0001405800000000 ] - [ 0.0000102700000000, 0.0005705100000000, -0.0002125700000000 ] - [ 0.0002050300000000, -0.0024449300000000, 0.0001588600000000 ] - [ 0.0001528800000000, 0.0005595600000000, -0.0000853700000000 ] - [ -0.0000488700000000, -0.0008118000000000, -0.0001180800000000 ] - [ 0.0000745400000000, 0.0002734400000000, -0.0002248700000000 ] - [ 0.0002000300000000, -0.0007882000000000, -0.0000707500000000 ] - [ -0.0000642500000000, 0.0003647900000000, -0.0000688800000000 ] - [ -0.0000600100000000, -0.0005792800000000, -0.0001870200000000 ] - [ -0.0000667100000000, 0.0002364800000000, -0.0002332700000000 ] - [ -0.0001981900000000, -0.0004485100000000, -0.0000996200000000 ] - [ -0.0000081400000000, 0.0006604100000000, -0.0000381100000000 ] - [ -0.0000159500000000, -0.0003129000000000, -0.0002156200000000 ] - [ -0.0000101100000000, 0.0005358300000000, -0.0002312000000000 ] - [ 0.0012373300000000, 0.0001323500000000, 0.0007581000000000 ] - [ -0.0005255500000000, 0.0011626200000000, -0.0000749200000000 ] - [ 0.0003377400000000, 0.0000538100000000, -0.0008225200000000 ] - [ 0.0000238200000000, 0.0003711800000000, -0.0001129200000000 ] - [ -0.0010896900000000, -0.0001274400000000, 0.0006449500000000 ] - [ 0.0005976600000000, 0.0008586000000000, -0.0002394100000000 ] - [ -0.0003783400000000, -0.0003226300000000, -0.0008783000000000 ] - [ 0.0000801800000000, 0.0000523300000000, -0.0000632800000000 ] - [ -0.0000001200000000, -0.0020928200000000, -0.0001821200000000 ] - [ -0.0006699500000000, 0.0013620000000000, -0.0005253400000000 ] - [ 0.0003034000000000, -0.0002493200000000, -0.0010191800000000 ] - [ -0.0000085100000000, 0.0002813500000000, 0.0002452900000000 ] - [ -0.0004451000000000, -0.0002183100000000, 0.0006545600000000 ] - [ 0.0004986700000000, 0.0017818000000000, -0.0004320800000000 ] - [ -0.0002598100000000, 0.0001848400000000, -0.0009003800000000 ] - [ -0.0001121600000000, 0.0006061100000000, 0.0002448200000000 ] - [ 0.0010451900000000, -0.0023321300000000, 0.0000848000000000 ] - [ -0.0004985800000000, -0.0009839400000000, -0.0008329600000000 ] - [ 0.0002301100000000, -0.0021654100000000, -0.0010684400000000 ] - [ -0.0002727900000000, -0.0013123200000000, -0.0000354200000000 ] - [ -0.0009393400000000, 0.0013025400000000, 0.0003264400000000 ] - [ 0.0005623400000000, 0.0027529900000000, -0.0008820800000000 ] - [ -0.0001972900000000, 0.0017178800000000, -0.0010195100000000 ] - [ 0.0003347500000000, 0.0025109800000000, 0.0000238700000000 ] - [ -0.0119167600000000, -0.0282950400000000, 0.0132172400000000 ] - [ -0.0000046500000000, 0.0002048700000000, -0.0002766800000000 ] - [ -0.0002316600000000, -0.0030125600000000, -0.0016322800000000 ] - [ -0.0000135600000000, -0.0006325600000000, -0.0004988800000000 ] - [ 0.0086143400000000, -0.0219362500000000, 0.0107605500000000 ] - [ -0.0000454600000000, 0.0038851800000000, -0.0003707900000000 ] - [ 0.0009019700000000, -0.0001540500000000, -0.0019655200000000 ] - [ -0.0000181600000000, 0.0031126700000000, -0.0005432000000000 ] - [ 0.0051564100000000, 0.0431358000000000, -0.0394267900000000 ] - [ -0.0003699400000000, -0.0021048500000000, 0.0002812600000000 ] - [ -0.0003656300000000, -0.0006425000000000, 0.0010905300000000 ] - [ -0.0003470000000000, -0.0016407800000000, 0.0003475000000000 ] - [ -0.0003273100000000, 0.0060883500000000, 0.0032004700000000 ] - [ -0.0003800800000000, 0.0001499700000000, -0.0000553000000000 ] - [ -0.0006328900000000, 0.0060849000000000, 0.0010764000000000 ] - [ -0.0002343200000000, 0.0001487400000000, -0.0000140700000000 ] - [ -0.0005116700000000, 0.0001670000000000, -0.0000662000000000 ] - [ 0.0000463300000000, -0.0019371100000000, 0.0004747800000000 ] - [ -0.0001346000000000, -0.0005349500000000, 0.0008571600000000 ] - [ 0.0000478600000000, -0.0017088900000000, 0.0003783000000000 ] - [ 0.0002967600000000, 0.0024112200000000, 0.0000600900000000 ] - [ -0.0000622000000000, 0.0002194000000000, 0.0005318500000000 ] - [ 0.0002961100000000, 0.0015305300000000, 0.0009916600000000 ] - [ -0.0000703800000000, 0.0003900800000000, 0.0003786300000000 ] - [ -0.0009359600000000, 0.0031800000000000, 0.0014367200000000 ] - [ 0.0004590400000000, 0.0001642500000000, -0.0000662100000000 ] - [ 0.0013604700000000, 0.0031887900000000, 0.0012292500000000 ] - [ 0.0002135400000000, 0.0001629000000000, -0.0000544100000000 ] - [ 0.0007140200000000, 0.0096005100000000, -0.0020685000000000 ] - [ 0.0003842600000000, -0.0021727100000000, 0.0003016900000000 ] - [ 0.0002572300000000, -0.0004576200000000, 0.0005003500000000 ] - [ 0.0003485500000000, -0.0015692300000000, 0.0003745700000000 ] - [ -0.0002703600000000, -0.0009997200000000, -0.0000290600000000 ] - [ -0.0004922400000000, -0.0010038400000000, -0.0000025400000000 ] - [ -0.0003312400000000, -0.0011043300000000, 0.0003020400000000 ] - [ -0.0003345800000000, -0.0011073500000000, 0.0002737100000000 ] - [ -0.0006145700000000, 0.0009484900000000, -0.0000657100000000 ] - [ -0.0004751400000000, 0.0009591500000000, 0.0003603300000000 ] - [ -0.0002269400000000, 0.0009481100000000, 0.0003235200000000 ] - [ -0.0001749300000000, 0.0009586500000000, -0.0000415400000000 ] - [ -0.0060061700000000, -0.0074804800000000, 0.0058044700000000 ] - [ 0.0007536600000000, -0.0030626900000000, 0.0001051600000000 ] - [ -0.0001061700000000, -0.0002449700000000, 0.0004173600000000 ] - [ 0.0000127900000000, -0.0020786200000000, 0.0009128800000000 ] - [ 0.0050562600000000, -0.0030948500000000, 0.0063190600000000 ] - [ -0.0007262600000000, -0.0008670300000000, 0.0000028900000000 ] - [ 0.0003107300000000, 0.0022914800000000, -0.0001009200000000 ] - [ -0.0000055300000000, 0.0000448800000000, 0.0010502300000000 ] - [ -0.0008072800000000, 0.0006528700000000, -0.0006746400000000 ] - [ 0.0006658600000000, 0.0007082700000000, 0.0005846000000000 ] - [ -0.0000177900000000, 0.0006514500000000, 0.0006241300000000 ] - [ 0.0011880500000000, 0.0007070700000000, -0.0005577700000000 ] - [ 0.0016326500000000, -0.0017396800000000, 0.0002316800000000 ] - [ -0.0009051600000000, -0.0017384700000000, 0.0002777600000000 ] - [ 0.0003941900000000, -0.0010615400000000, 0.0002265800000000 ] - [ 0.0002797200000000, -0.0010654800000000, 0.0001786200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020988000000000, -0.0008916300000000, 0.0035653800000000 ] - [ 0.0000918200000000, 0.0001743300000000, 0.0000153300000000 ] - [ -0.0008984400000000, -0.0004236300000000, -0.0014376300000000 ] - [ 0.0000095800000000, 0.0002874000000000, -0.0002964600000000 ] - [ 0.0001616600000000, -0.0003599700000000, 0.0022533300000000 ] - [ -0.0000125600000000, -0.0001685800000000, 0.0000061400000000 ] - [ 0.0010197900000000, -0.0007362800000000, -0.0013699500000000 ] - [ 0.0000800700000000, 0.0000040300000000, -0.0002944400000000 ] - [ 0.0002400400000000, -0.0002526200000000, 0.0002844800000000 ] - [ -0.0000353000000000, -0.0000503800000000, 0.0000011400000000 ] - [ -0.0002403600000000, -0.0003975600000000, -0.0005862800000000 ] - [ -0.0000833900000000, -0.0000139600000000, -0.0002911600000000 ] - [ -0.0003899900000000, 0.0000839500000000, 0.0002884200000000 ] - [ -0.0000553900000000, 0.0002646000000000, 0.0000138700000000 ] - [ 0.0001488700000000, -0.0000905700000000, -0.0006225500000000 ] - [ -0.0000116500000000, 0.0002694400000000, -0.0002969300000000 ] - [ -0.0002639700000000, -0.0004626800000000, 0.0007716000000000 ] - [ -0.0003561900000000, 0.0008751200000000, 0.0001740600000000 ] - [ 0.0003552800000000, 0.0005198000000000, -0.0010519900000000 ] - [ 0.0001672000000000, 0.0000079300000000, -0.0003724000000000 ] - [ 0.0006257400000000, -0.0007583000000000, 0.0006026400000000 ] - [ 0.0004080200000000, 0.0004765200000000, -0.0000258400000000 ] - [ -0.0004479500000000, 0.0001861200000000, -0.0011694300000000 ] - [ -0.0000822500000000, -0.0003040000000000, -0.0002850100000000 ] - [ 0.0000479000000000, -0.0006831900000000, 0.0023382400000000 ] - [ -0.0005063600000000, 0.0006794400000000, 0.0001236200000000 ] - [ 0.0003086100000000, 0.0007990800000000, -0.0015018100000000 ] - [ 0.0000563300000000, -0.0004561300000000, -0.0004905400000000 ] - [ -0.0001254300000000, -0.0011943500000000, 0.0020290000000000 ] - [ 0.0004338600000000, 0.0010378300000000, 0.0003447200000000 ] - [ -0.0002004000000000, 0.0011048400000000, -0.0014149200000000 ] - [ -0.0001303200000000, -0.0001556100000000, -0.0006059300000000 ] - [ -0.0003498900000000, -0.0025844600000000, 0.0006530900000000 ] - [ -0.0002257100000000, -0.0014093100000000, 0.0003761200000000 ] - [ 0.0002209200000000, -0.0014892100000000, -0.0015794300000000 ] - [ 0.0001551200000000, -0.0019296600000000, -0.0012102300000000 ] - [ 0.0002438800000000, 0.0009439000000000, 0.0006691400000000 ] - [ 0.0002434500000000, 0.0024533400000000, 0.0004536400000000 ] - [ -0.0002251900000000, 0.0024422000000000, -0.0015444800000000 ] - [ -0.0002158000000000, 0.0017487800000000, -0.0013249400000000 ] - [ -0.0218756000000000, -0.0181738000000000, 0.0419509600000000 ] - [ -0.0000346700000000, -0.0019320800000000, -0.0000071500000000 ] - [ -0.0054652600000000, -0.0039020600000000, -0.0101624200000000 ] - [ 0.0000218600000000, -0.0012495800000000, -0.0008667200000000 ] - [ 0.0228515200000000, -0.0119873900000000, 0.0443893500000000 ] - [ 0.0000343200000000, 0.0019059300000000, 0.0001090700000000 ] - [ 0.0053620500000000, -0.0013283300000000, -0.0099851700000000 ] - [ -0.0000120400000000, 0.0024120200000000, -0.0009433500000000 ] - [ -0.0000955600000000, 0.0384965100000000, -0.1205553900000000 ] - [ -0.0003278700000000, -0.0011503000000000, -0.0002529800000000 ] - [ -0.0003215000000000, -0.0019556000000000, 0.0088327200000000 ] - [ -0.0003558800000000, -0.0012176200000000, 0.0005512500000000 ] - [ -0.0026352400000000, 0.0019094700000000, 0.0222386800000000 ] - [ -0.0003644700000000, 0.0008561500000000, 0.0001299100000000 ] - [ 0.0022291000000000, 0.0040725400000000, 0.0218964900000000 ] - [ -0.0003165500000000, 0.0008136700000000, 0.0001326500000000 ] - [ 0.0007049400000000, -0.0001797800000000, -0.0005907400000000 ] - [ 0.0000095300000000, -0.0012804700000000, 0.0002273400000000 ] - [ -0.0002504200000000, -0.0012983600000000, 0.0013767700000000 ] - [ -0.0000240900000000, -0.0011423500000000, 0.0006399700000000 ] - [ -0.0007644000000000, 0.0021164600000000, -0.0001765100000000 ] - [ -0.0000135200000000, 0.0008082400000000, 0.0002690400000000 ] - [ 0.0004907700000000, 0.0008166700000000, 0.0014164800000000 ] - [ 0.0000411000000000, 0.0010540900000000, 0.0006173400000000 ] - [ -0.0036926800000000, 0.0020793100000000, 0.0009861400000000 ] - [ 0.0003662800000000, 0.0008166700000000, 0.0001633700000000 ] - [ 0.0043694500000000, 0.0023262600000000, 0.0010161000000000 ] - [ 0.0003093100000000, 0.0008029200000000, 0.0001656200000000 ] - [ 0.0003461300000000, 0.0011975600000000, -0.0132292200000000 ] - [ 0.0003227700000000, -0.0011712200000000, -0.0003311200000000 ] - [ 0.0002934500000000, -0.0013691200000000, 0.0027332500000000 ] - [ 0.0003498200000000, -0.0012451200000000, 0.0005469400000000 ] - [ -0.0005263700000000, -0.0008665700000000, -0.0004680100000000 ] - [ -0.0001407100000000, -0.0008416400000000, -0.0004682500000000 ] - [ -0.0003212800000000, -0.0011427100000000, 0.0006882900000000 ] - [ -0.0003200900000000, -0.0011718000000000, 0.0006890300000000 ] - [ -0.0002221600000000, 0.0011922000000000, 0.0001663900000000 ] - [ -0.0004131200000000, 0.0008277500000000, 0.0001687900000000 ] - [ -0.0002257800000000, 0.0008040100000000, 0.0001707300000000 ] - [ -0.0004588800000000, 0.0012299300000000, 0.0001729500000000 ] - [ -0.0032590000000000, -0.0077928400000000, -0.0005960300000000 ] - [ -0.0005370300000000, -0.0005739500000000, -0.0002660400000000 ] - [ 0.0007127200000000, 0.0005346500000000, 0.0023201500000000 ] - [ 0.0000486400000000, -0.0017837500000000, 0.0011085500000000 ] - [ 0.0035167800000000, -0.0056416700000000, 0.0015181500000000 ] - [ 0.0004503500000000, 0.0014595300000000, -0.0000397000000000 ] - [ -0.0008256100000000, 0.0028260100000000, 0.0020649800000000 ] - [ -0.0000788300000000, 0.0004320200000000, 0.0009910400000000 ] - [ 0.0011181800000000, 0.0014949300000000, 0.0004079400000000 ] - [ 0.0007766700000000, 0.0003142700000000, 0.0003129200000000 ] - [ -0.0001490200000000, 0.0001931500000000, 0.0004126000000000 ] - [ -0.0001451100000000, 0.0014534700000000, 0.0003175600000000 ] - [ 0.0002498100000000, -0.0011483800000000, -0.0009875300000000 ] - [ 0.0004254200000000, -0.0011015000000000, -0.0009869500000000 ] - [ 0.0004027500000000, -0.0010478500000000, 0.0009106500000000 ] - [ 0.0003062300000000, -0.0010971600000000, 0.0009115800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0022785500000000, 0.0012358800000000, -0.0038921800000000 ] - [ 0.0000002200000000, 0.0001283100000000, -0.0003035000000000 ] - [ 0.0009836900000000, 0.0007237600000000, 0.0011511700000000 ] - [ 0.0000824700000000, 0.0000159200000000, 0.0000100500000000 ] - [ -0.0000103700000000, 0.0000254800000000, -0.0024990900000000 ] - [ 0.0001045500000000, -0.0001348600000000, -0.0002924900000000 ] - [ -0.0009350000000000, 0.0004358300000000, 0.0010812900000000 ] - [ 0.0000118500000000, -0.0003081400000000, 0.0000063900000000 ] - [ -0.0003397300000000, -0.0000541800000000, -0.0005612400000000 ] - [ -0.0000574500000000, -0.0002529200000000, -0.0002873900000000 ] - [ 0.0001500900000000, 0.0000953700000000, 0.0002968700000000 ] - [ -0.0000090400000000, -0.0002898900000000, 0.0000033600000000 ] - [ 0.0002903800000000, 0.0002232700000000, -0.0005857900000000 ] - [ -0.0000373100000000, 0.0000378700000000, -0.0003020100000000 ] - [ -0.0002393600000000, 0.0003926700000000, 0.0003374000000000 ] - [ -0.0000809500000000, 0.0000335300000000, 0.0000106000000000 ] - [ 0.0003553000000000, 0.0007581100000000, -0.0010688100000000 ] - [ 0.0004474300000000, -0.0005692100000000, -0.0004625000000000 ] - [ -0.0002605100000000, -0.0002121200000000, 0.0007681700000000 ] - [ -0.0000741700000000, 0.0002937400000000, 0.0000864900000000 ] - [ -0.0005334100000000, 0.0004626100000000, -0.0008798300000000 ] - [ -0.0003178200000000, -0.0007833500000000, -0.0002604700000000 ] - [ 0.0005425200000000, -0.0004939400000000, 0.0008802600000000 ] - [ 0.0001753100000000, 0.0000020500000000, -0.0000035500000000 ] - [ -0.0001336000000000, 0.0004294500000000, -0.0025944500000000 ] - [ 0.0004159000000000, -0.0009857100000000, -0.0004088700000000 ] - [ -0.0004021800000000, -0.0011103800000000, 0.0012126800000000 ] - [ -0.0001497900000000, 0.0001550100000000, 0.0002014000000000 ] - [ 0.0000366500000000, 0.0014675200000000, -0.0023399200000000 ] - [ -0.0005261500000000, -0.0007322600000000, -0.0006337100000000 ] - [ 0.0001069600000000, -0.0007940200000000, 0.0011305200000000 ] - [ 0.0000368900000000, 0.0004565400000000, 0.0003203900000000 ] - [ 0.0003498700000000, -0.0011493200000000, -0.0015014800000000 ] - [ 0.0002251400000000, -0.0023302000000000, -0.0012249200000000 ] - [ -0.0002225900000000, -0.0022543200000000, 0.0007209000000000 ] - [ -0.0001565700000000, -0.0018085900000000, 0.0003520300000000 ] - [ -0.0002434800000000, 0.0027913700000000, -0.0015301100000000 ] - [ -0.0002434100000000, 0.0012861400000000, -0.0013145000000000 ] - [ 0.0002229600000000, 0.0012996500000000, 0.0006939900000000 ] - [ 0.0002145900000000, 0.0019901600000000, 0.0004743800000000 ] - [ 0.0201648400000000, 0.0135086500000000, -0.0413280600000000 ] - [ 0.0000344600000000, -0.0018073200000000, -0.0008449700000000 ] - [ 0.0055083400000000, 0.0001761500000000, 0.0093198800000000 ] - [ -0.0000204100000000, -0.0024933400000000, 0.0000100000000000 ] - [ -0.0247852000000000, 0.0165532200000000, -0.0470133600000000 ] - [ -0.0000339900000000, 0.0018324400000000, -0.0009663700000000 ] - [ -0.0053239900000000, 0.0050482500000000, 0.0091223700000000 ] - [ 0.0000130500000000, 0.0013292200000000, 0.0000899500000000 ] - [ 0.0027476900000000, -0.0404059000000000, 0.1211342000000000 ] - [ -0.0003578000000000, -0.0008654100000000, 0.0005304100000000 ] - [ -0.0003377500000000, -0.0000562900000000, -0.0085566600000000 ] - [ -0.0003255300000000, -0.0007977700000000, -0.0002751400000000 ] - [ 0.0019831800000000, 0.0000963300000000, -0.0216216700000000 ] - [ -0.0003224600000000, 0.0011597400000000, 0.0001445900000000 ] - [ -0.0028909300000000, -0.0020968700000000, -0.0219640000000000 ] - [ -0.0003583300000000, 0.0012023900000000, 0.0001473600000000 ] - [ -0.0007064400000000, -0.0019659300000000, 0.0014606300000000 ] - [ -0.0000098000000000, -0.0008601800000000, 0.0006470100000000 ] - [ 0.0002522500000000, -0.0008452600000000, -0.0004968000000000 ] - [ 0.0000241200000000, -0.0010072200000000, 0.0002366100000000 ] - [ 0.0007633800000000, 0.0000312500000000, 0.0010592200000000 ] - [ 0.0000129000000000, 0.0013333400000000, 0.0006087300000000 ] - [ -0.0004890500000000, 0.0013286900000000, -0.0005452300000000 ] - [ -0.0000411000000000, 0.0010922300000000, 0.0002578300000000 ] - [ 0.0043468400000000, -0.0000801700000000, -0.0007394200000000 ] - [ 0.0003218700000000, 0.0011991600000000, 0.0001103700000000 ] - [ -0.0037096900000000, -0.0002940200000000, -0.0007096000000000 ] - [ 0.0003683500000000, 0.0012131400000000, 0.0001128500000000 ] - [ 0.0004906000000000, -0.0032125900000000, 0.0135128100000000 ] - [ 0.0003594700000000, -0.0008440200000000, 0.0006075600000000 ] - [ 0.0003731700000000, -0.0006462200000000, -0.0024568200000000 ] - [ 0.0003272500000000, -0.0007703300000000, -0.0002717100000000 ] - [ -0.0001539100000000, -0.0011476200000000, 0.0007453800000000 ] - [ -0.0005413700000000, -0.0011770600000000, 0.0007452100000000 ] - [ -0.0003577100000000, -0.0008741900000000, -0.0004117100000000 ] - [ -0.0003590200000000, -0.0008429100000000, -0.0004115100000000 ] - [ -0.0004523900000000, 0.0008220200000000, 0.0001069000000000 ] - [ -0.0002718200000000, 0.0011873000000000, 0.0001038100000000 ] - [ -0.0004532000000000, 0.0012116800000000, 0.0001109500000000 ] - [ -0.0002232100000000, 0.0007869700000000, 0.0001082100000000 ] - [ 0.0032487900000000, 0.0056244200000000, 0.0014301300000000 ] - [ 0.0005358700000000, -0.0015723400000000, 0.0011403500000000 ] - [ -0.0007224000000000, -0.0026973100000000, -0.0014464800000000 ] - [ -0.0000498000000000, -0.0003626600000000, -0.0002314800000000 ] - [ -0.0035419400000000, 0.0078397800000000, -0.0006221100000000 ] - [ -0.0004506000000000, 0.0006879400000000, 0.0009183400000000 ] - [ 0.0008178000000000, -0.0006625000000000, -0.0011918000000000 ] - [ 0.0000774500000000, 0.0017094000000000, -0.0001188000000000 ] - [ -0.0004365400000000, 0.0005199200000000, -0.0001364600000000 ] - [ -0.0000882100000000, 0.0016995000000000, -0.0000415300000000 ] - [ 0.0008349500000000, 0.0018230500000000, -0.0001319600000000 ] - [ 0.0008291700000000, 0.0005627100000000, -0.0000366700000000 ] - [ 0.0004279700000000, -0.0008650400000000, 0.0012627600000000 ] - [ 0.0002492500000000, -0.0009176400000000, 0.0012634600000000 ] - [ 0.0002767800000000, -0.0009704500000000, -0.0006347800000000 ] - [ 0.0003663700000000, -0.0009171900000000, -0.0006343800000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008671600000000, -0.0002958200000000, -0.0018722900000000 ] - [ 0.0000700900000000, 0.0001855000000000, -0.0001866100000000 ] - [ 0.0001655400000000, -0.0001181300000000, 0.0021466800000000 ] - [ 0.0000673400000000, 0.0001796900000000, -0.0001039800000000 ] - [ 0.0039177800000000, 0.0017270300000000, -0.0004248300000000 ] - [ 0.0001589300000000, 0.0002957900000000, -0.0001230200000000 ] - [ 0.0001625500000000, -0.0004497900000000, -0.0002697000000000 ] - [ 0.0000898800000000, -0.0000541500000000, -0.0001555100000000 ] - [ 0.0039066400000000, -0.0021731600000000, 0.0001536000000000 ] - [ 0.0000701600000000, -0.0005919900000000, -0.0001640100000000 ] - [ 0.0000715100000000, 0.0001473000000000, -0.0000169100000000 ] - [ -0.0000010800000000, -0.0002476700000000, -0.0001318800000000 ] - [ 0.0008104900000000, 0.0005947900000000, 0.0015477600000000 ] - [ -0.0000211300000000, 0.0001208100000000, -0.0001008700000000 ] - [ 0.0000872500000000, 0.0004182500000000, -0.0024336900000000 ] - [ -0.0000241300000000, 0.0001262600000000, -0.0001829900000000 ] - [ -0.0002009900000000, 0.0004308500000000, 0.0001051900000000 ] - [ -0.0003871000000000, -0.0001673600000000, 0.0001179200000000 ] - [ -0.0001689300000000, 0.0003645100000000, -0.0003946400000000 ] - [ -0.0003041400000000, -0.0000966700000000, -0.0003885500000000 ] - [ -0.0031215900000000, -0.0018046700000000, -0.0004293000000000 ] - [ -0.0001086500000000, 0.0000652100000000, -0.0001428500000000 ] - [ -0.0002402700000000, -0.0002812400000000, -0.0000442900000000 ] - [ 0.0000243000000000, -0.0001230900000000, -0.0001405000000000 ] - [ -0.0032028200000000, 0.0014800600000000, 0.0001395800000000 ] - [ -0.0002011100000000, -0.0003652500000000, -0.0001448100000000 ] - [ -0.0003342300000000, -0.0000245000000000, -0.0002430400000000 ] - [ -0.0000681100000000, -0.0001787000000000, -0.0001464800000000 ] - [ -0.0002933500000000, -0.0001250000000000, -0.0003905200000000 ] - [ -0.0004831600000000, 0.0004695500000000, -0.0004053600000000 ] - [ -0.0002614900000000, -0.0000586600000000, 0.0001056100000000 ] - [ -0.0004001400000000, 0.0003988000000000, 0.0001016900000000 ] - [ 0.0173116500000000, -0.0022844400000000, -0.0004687400000000 ] - [ 0.0012867600000000, -0.0018658000000000, -0.0004273700000000 ] - [ 0.0018056900000000, -0.0018750100000000, -0.0004264600000000 ] - [ 0.0002009900000000, -0.0018689500000000, -0.0004265900000000 ] - [ 0.0007823800000000, 0.0018701400000000, -0.0004252500000000 ] - [ 0.0056332300000000, 0.0018769200000000, -0.0004448100000000 ] - [ 0.0007646500000000, 0.0018697800000000, -0.0004315200000000 ] - [ 0.0051982500000000, 0.0018775000000000, -0.0004120300000000 ] - [ -0.0033163900000000, -0.0018673200000000, -0.0004280400000000 ] - [ -0.0002597500000000, -0.0018712100000000, -0.0004271000000000 ] - [ -0.0010007900000000, -0.0018695200000000, -0.0004258800000000 ] - [ -0.0001757700000000, -0.0018701200000000, -0.0004275900000000 ] - [ -0.0024253900000000, 0.0018673000000000, -0.0004214700000000 ] - [ -0.0001998700000000, 0.0018730100000000, -0.0004269400000000 ] - [ -0.0018948800000000, 0.0018682700000000, -0.0004338700000000 ] - [ -0.0001919700000000, 0.0018723500000000, -0.0004280000000000 ] - [ 0.0026340300000000, -0.0004955600000000, 0.0008403900000000 ] - [ -0.0001413400000000, -0.0010545900000000, 0.0001483700000000 ] - [ 0.0003033900000000, -0.0008730600000000, -0.0001110800000000 ] - [ -0.0002558000000000, -0.0010559100000000, 0.0001139100000000 ] - [ 0.0020872100000000, 0.0013017500000000, -0.0006220000000000 ] - [ -0.0001282800000000, 0.0009453000000000, 0.0001251600000000 ] - [ 0.0006405300000000, 0.0013040800000000, 0.0006275700000000 ] - [ -0.0002361500000000, 0.0009360500000000, 0.0001799300000000 ] - [ -0.0209734200000000, -0.0005185900000000, 0.0005074500000000 ] - [ -0.0003323500000000, -0.0010740100000000, 0.0004378600000000 ] - [ -0.0010622900000000, -0.0010685800000000, 0.0004375400000000 ] - [ -0.0000766800000000, -0.0010748400000000, 0.0004378100000000 ] - [ -0.0016148700000000, 0.0010748300000000, 0.0004395000000000 ] - [ -0.0010091800000000, 0.0010696700000000, 0.0004399100000000 ] - [ -0.0016147100000000, 0.0010775600000000, 0.0004369700000000 ] - [ -0.0010089400000000, 0.0010694100000000, 0.0004364000000000 ] - [ 0.0027677100000000, 0.0007119300000000, 0.0009057100000000 ] - [ 0.0005571700000000, 0.0010699700000000, 0.0001514900000000 ] - [ 0.0013248900000000, 0.0007131700000000, -0.0003526100000000 ] - [ 0.0004363900000000, 0.0010776500000000, 0.0000971900000000 ] - [ 0.0033179600000000, -0.0015230700000000, -0.0005714700000000 ] - [ 0.0005383900000000, -0.0009623900000000, 0.0001286900000000 ] - [ 0.0009746200000000, -0.0011423800000000, 0.0003910200000000 ] - [ 0.0004224300000000, -0.0009607400000000, 0.0001618200000000 ] - [ -0.0010677400000000, -0.0017675900000000, -0.0003990300000000 ] - [ -0.0029587400000000, 0.0049582800000000, -0.0031096900000000 ] - [ -0.0004658000000000, -0.0010210500000000, 0.0001874400000000 ] - [ -0.0009139100000000, -0.0009006600000000, 0.0008533900000000 ] - [ -0.0029717300000000, 0.0060948900000000, 0.0036608800000000 ] - [ -0.0010265200000000, 0.0002833500000000, 0.0005901000000000 ] - [ -0.0010973600000000, 0.0013226400000000, -0.0006801500000000 ] - [ -0.0004606600000000, 0.0010020500000000, 0.0000597000000000 ] - [ 0.0009707100000000, -0.0010734600000000, 0.0004376500000000 ] - [ 0.0009707500000000, -0.0010666500000000, 0.0004370500000000 ] - [ 0.0002500000000000, -0.0010722200000000, 0.0004378700000000 ] - [ 0.0002499700000000, -0.0010728000000000, 0.0004373700000000 ] - [ 0.0009885000000000, 0.0010750200000000, 0.0004360700000000 ] - [ 0.0001426000000000, 0.0010703300000000, 0.0004379700000000 ] - [ 0.0009883900000000, 0.0010753900000000, 0.0004409500000000 ] - [ 0.0001425600000000, 0.0010689200000000, 0.0004382200000000 ] - [ -0.0022657600000000, -0.0040801700000000, -0.0033985000000000 ] - [ -0.0003386600000000, 0.0017280700000000, -0.0003113800000000 ] - [ -0.0004147400000000, 0.0006974100000000, 0.0009627500000000 ] - [ 0.0002228200000000, 0.0010128900000000, 0.0002155800000000 ] - [ -0.0003861600000000, -0.0002530900000000, 0.0006734900000000 ] - [ -0.0022516500000000, -0.0069726600000000, 0.0033978000000000 ] - [ 0.0002142500000000, -0.0009949600000000, 0.0000888900000000 ] - [ -0.0002378400000000, -0.0011130300000000, -0.0005816900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003834000000000, 0.0032486900000000, -0.0009484800000000 ] - [ 0.0000991200000000, -0.0009920900000000, -0.0001620800000000 ] - [ -0.0003331200000000, 0.0025661500000000, 0.0008859600000000 ] - [ 0.0000872800000000, -0.0009194500000000, -0.0001816600000000 ] - [ 0.0028657400000000, 0.0053123800000000, -0.0006519500000000 ] - [ 0.0006325600000000, -0.0021230600000000, -0.0002308300000000 ] - [ -0.0001291100000000, 0.0002318100000000, -0.0002202200000000 ] - [ 0.0002625200000000, -0.0007887800000000, -0.0000615000000000 ] - [ -0.0028657400000000, 0.0053123800000000, -0.0006519500000000 ] - [ -0.0006325600000000, -0.0021230600000000, -0.0002308300000000 ] - [ 0.0001291100000000, 0.0002318100000000, -0.0002202200000000 ] - [ -0.0002625200000000, -0.0007887800000000, -0.0000615000000000 ] - [ 0.0003834000000000, 0.0032486900000000, -0.0009484800000000 ] - [ -0.0000991200000000, -0.0009920900000000, -0.0001620800000000 ] - [ 0.0003331200000000, 0.0025661500000000, 0.0008859600000000 ] - [ -0.0000872800000000, -0.0009194500000000, -0.0001816600000000 ] - [ 0.0005003500000000, -0.0003109900000000, -0.0006936800000000 ] - [ -0.0008294000000000, 0.0000772100000000, 0.0002987300000000 ] - [ 0.0004991500000000, -0.0002877900000000, 0.0003992200000000 ] - [ -0.0007334300000000, 0.0000606200000000, -0.0005479100000000 ] - [ -0.0012010700000000, 0.0016415900000000, -0.0002073700000000 ] - [ 0.0003428100000000, -0.0012442200000000, -0.0001281500000000 ] - [ -0.0002419200000000, 0.0006363900000000, -0.0001773000000000 ] - [ 0.0001931700000000, -0.0007000800000000, -0.0001339600000000 ] - [ 0.0012010700000000, 0.0016415900000000, -0.0002073700000000 ] - [ -0.0003428100000000, -0.0012442200000000, -0.0001281500000000 ] - [ 0.0002419200000000, 0.0006363900000000, -0.0001773000000000 ] - [ -0.0001931700000000, -0.0007000800000000, -0.0001339600000000 ] - [ -0.0005003500000000, -0.0003109900000000, -0.0006936800000000 ] - [ 0.0008294000000000, 0.0000772100000000, 0.0002987300000000 ] - [ -0.0004991500000000, -0.0002877900000000, 0.0003992200000000 ] - [ 0.0007334300000000, 0.0000606200000000, -0.0005479100000000 ] - [ 0.0000000000000000, 0.1867963000000000, 0.0166863100000000 ] - [ 0.0000000000000000, -0.0053715000000000, -0.0004662600000000 ] - [ 0.0000000000000000, 0.0010043500000000, -0.0003016100000000 ] - [ 0.0000000000000000, -0.0036953100000000, -0.0004648400000000 ] - [ 0.0000000000000000, -0.0007861000000000, -0.0019740200000000 ] - [ 0.0000000000000000, 0.0001418900000000, 0.0081590300000000 ] - [ 0.0000000000000000, -0.0006844700000000, 0.0010788900000000 ] - [ 0.0000000000000000, -0.0003046500000000, -0.0074005800000000 ] - [ 0.0000000000000000, -0.0010081000000000, -0.0005162500000000 ] - [ 0.0000000000000000, -0.0029702400000000, -0.0004494400000000 ] - [ 0.0000000000000000, -0.0016142000000000, -0.0005259300000000 ] - [ 0.0000000000000000, -0.0025876800000000, -0.0003343000000000 ] - [ 0.0000000000000000, 0.0038895800000000, -0.0017520200000000 ] - [ 0.0000000000000000, 0.0003763600000000, -0.0002424500000000 ] - [ 0.0000000000000000, 0.0041118300000000, 0.0008956000000000 ] - [ 0.0000000000000000, 0.0003776700000000, -0.0006134100000000 ] - [ 0.0005503000000000, -0.0022434700000000, 0.0010285900000000 ] - [ -0.0005103700000000, -0.0001414400000000, -0.0000713800000000 ] - [ -0.0003023900000000, -0.0015452400000000, -0.0000877800000000 ] - [ -0.0004007500000000, -0.0003713300000000, 0.0000699900000000 ] - [ 0.0006881300000000, -0.0003218800000000, -0.0009028200000000 ] - [ -0.0005838700000000, 0.0018601000000000, 0.0004009200000000 ] - [ -0.0002112800000000, 0.0005550700000000, 0.0003963000000000 ] - [ -0.0004506700000000, 0.0016908900000000, 0.0001577400000000 ] - [ 0.0000000000000000, -0.2297922400000000, -0.0166772000000000 ] - [ 0.0000000000000000, 0.0014780000000000, 0.0004865700000000 ] - [ 0.0000000000000000, -0.0033195900000000, 0.0003358000000000 ] - [ 0.0000000000000000, 0.0005682000000000, 0.0004595000000000 ] - [ 0.0000000000000000, 0.0028242300000000, 0.0037406100000000 ] - [ 0.0000000000000000, 0.0035565200000000, -0.0010286500000000 ] - [ 0.0000000000000000, 0.0028242400000000, -0.0030037400000000 ] - [ 0.0000000000000000, 0.0035579800000000, 0.0014875700000000 ] - [ -0.0006881300000000, -0.0003218800000000, -0.0009028200000000 ] - [ 0.0005838700000000, 0.0018601000000000, 0.0004009200000000 ] - [ 0.0002112800000000, 0.0005550700000000, 0.0003963000000000 ] - [ 0.0004506700000000, 0.0016908900000000, 0.0001577400000000 ] - [ -0.0005503000000000, -0.0022434700000000, 0.0010285900000000 ] - [ 0.0005103700000000, -0.0001414400000000, -0.0000713800000000 ] - [ 0.0003023900000000, -0.0015452400000000, -0.0000877800000000 ] - [ 0.0004007500000000, -0.0003713300000000, 0.0000699900000000 ] - [ -0.0002367100000000, 0.0009842600000000, 0.0006348100000000 ] - [ 0.0042959400000000, 0.0054020700000000, -0.0066214800000000 ] - [ -0.0006522000000000, -0.0000038300000000, -0.0005708800000000 ] - [ 0.0000559400000000, -0.0018309200000000, 0.0017583100000000 ] - [ 0.0034549800000000, 0.0052135900000000, 0.0069239500000000 ] - [ -0.0002703600000000, 0.0029435900000000, -0.0002438100000000 ] - [ 0.0001810900000000, -0.0002231000000000, -0.0016099700000000 ] - [ -0.0006775000000000, 0.0020363400000000, 0.0007754500000000 ] - [ 0.0000000000000000, -0.0007090800000000, 0.0005047700000000 ] - [ 0.0000000000000000, -0.0007160600000000, 0.0005691700000000 ] - [ 0.0000000000000000, -0.0009396500000000, 0.0003692300000000 ] - [ 0.0000000000000000, -0.0009485100000000, 0.0005493500000000 ] - [ 0.0000000000000000, -0.0007343100000000, 0.0005651700000000 ] - [ 0.0000000000000000, 0.0022895900000000, 0.0004614500000000 ] - [ 0.0000000000000000, -0.0007287300000000, 0.0005354300000000 ] - [ 0.0000000000000000, 0.0022875700000000, 0.0003126500000000 ] - [ -0.0034549800000000, 0.0052135900000000, 0.0069239500000000 ] - [ 0.0002703600000000, 0.0029435900000000, -0.0002438100000000 ] - [ -0.0001810900000000, -0.0002231000000000, -0.0016099700000000 ] - [ 0.0006775000000000, 0.0020363400000000, 0.0007754500000000 ] - [ 0.0002367100000000, 0.0009842600000000, 0.0006348100000000 ] - [ -0.0042959400000000, 0.0054020700000000, -0.0066214800000000 ] - [ 0.0006522000000000, -0.0000038300000000, -0.0005708800000000 ] - [ -0.0000559400000000, -0.0018309200000000, 0.0017583100000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004665200000000, -0.0029552400000000, 0.0006480100000000 ] - [ -0.0000060900000000, 0.0012950200000000, -0.0001237700000000 ] - [ 0.0004121200000000, -0.0022693100000000, -0.0011497700000000 ] - [ 0.0000056000000000, 0.0012225600000000, -0.0001062400000000 ] - [ -0.0030023200000000, -0.0058879100000000, 0.0004003800000000 ] - [ -0.0005362200000000, 0.0018159700000000, -0.0000568600000000 ] - [ 0.0002223400000000, -0.0005391500000000, -0.0000674500000000 ] - [ -0.0001699700000000, 0.0004879300000000, -0.0002250800000000 ] - [ 0.0030023200000000, -0.0058879100000000, 0.0004003800000000 ] - [ 0.0005362200000000, 0.0018159700000000, -0.0000568600000000 ] - [ -0.0002223400000000, -0.0005391500000000, -0.0000674500000000 ] - [ 0.0001699700000000, 0.0004879300000000, -0.0002250800000000 ] - [ -0.0004665200000000, -0.0029552400000000, 0.0006480100000000 ] - [ 0.0000060900000000, 0.0012950200000000, -0.0001237700000000 ] - [ -0.0004121200000000, -0.0022693100000000, -0.0011497700000000 ] - [ -0.0000056000000000, 0.0012225600000000, -0.0001062400000000 ] - [ -0.0004099800000000, 0.0006116500000000, 0.0004108100000000 ] - [ 0.0009208900000000, 0.0002294500000000, -0.0005856700000000 ] - [ -0.0004085000000000, 0.0005892700000000, -0.0006905900000000 ] - [ 0.0008246800000000, 0.0002459700000000, 0.0002613700000000 ] - [ 0.0013070100000000, -0.0019270700000000, -0.0000782800000000 ] - [ -0.0002520600000000, 0.0009448900000000, -0.0001588400000000 ] - [ 0.0003356300000000, -0.0009333800000000, -0.0001105800000000 ] - [ -0.0001010500000000, 0.0003970600000000, -0.0001525500000000 ] - [ -0.0013070100000000, -0.0019270700000000, -0.0000782800000000 ] - [ 0.0002520600000000, 0.0009448900000000, -0.0001588400000000 ] - [ -0.0003356300000000, -0.0009333800000000, -0.0001105800000000 ] - [ 0.0001010500000000, 0.0003970600000000, -0.0001525500000000 ] - [ 0.0004099800000000, 0.0006116500000000, 0.0004108100000000 ] - [ -0.0009208900000000, 0.0002294500000000, -0.0005856700000000 ] - [ 0.0004085000000000, 0.0005892700000000, -0.0006905900000000 ] - [ -0.0008246800000000, 0.0002459700000000, 0.0002613700000000 ] - [ 0.0000000000000000, -0.1803030100000000, -0.0163446700000000 ] - [ 0.0000000000000000, 0.0016357000000000, -0.0003886900000000 ] - [ 0.0000000000000000, -0.0047343600000000, -0.0005533300000000 ] - [ 0.0000000000000000, -0.0000498900000000, -0.0003885900000000 ] - [ 0.0000000000000000, 0.0045285400000000, 0.0011292000000000 ] - [ 0.0000000000000000, 0.0036165800000000, -0.0089912700000000 ] - [ 0.0000000000000000, 0.0044234800000000, -0.0019467000000000 ] - [ 0.0000000000000000, 0.0040555700000000, 0.0065324000000000 ] - [ 0.0000000000000000, -0.0027518700000000, -0.0003343700000000 ] - [ 0.0000000000000000, -0.0007681400000000, -0.0004039900000000 ] - [ 0.0000000000000000, -0.0021366300000000, -0.0003298200000000 ] - [ 0.0000000000000000, -0.0011542300000000, -0.0005210900000000 ] - [ 0.0000000000000000, -0.0001410600000000, 0.0008966200000000 ] - [ 0.0000000000000000, 0.0033679400000000, -0.0006120200000000 ] - [ 0.0000000000000000, -0.0003685800000000, -0.0017541500000000 ] - [ 0.0000000000000000, 0.0033660900000000, -0.0002431500000000 ] - [ -0.0012338500000000, 0.0002398400000000, -0.0007577900000000 ] - [ -0.0001775400000000, -0.0018746300000000, 0.0003489400000000 ] - [ -0.0003787300000000, -0.0004665500000000, 0.0003640900000000 ] - [ -0.0002861700000000, -0.0016429400000000, 0.0002044400000000 ] - [ -0.0013710400000000, 0.0023485600000000, 0.0011808900000000 ] - [ -0.0001089100000000, 0.0001556700000000, -0.0001249100000000 ] - [ -0.0004738100000000, 0.0014660800000000, -0.0001155700000000 ] - [ -0.0002313400000000, 0.0003248700000000, 0.0001183300000000 ] - [ 0.0000000000000000, 0.2176257500000000, 0.0162853000000000 ] - [ 0.0000000000000000, -0.0036207500000000, 0.0003893000000000 ] - [ 0.0000000000000000, 0.0011732900000000, 0.0005398500000000 ] - [ 0.0000000000000000, -0.0027063500000000, 0.0004172000000000 ] - [ 0.0000000000000000, -0.0006710500000000, -0.0028811400000000 ] - [ 0.0000000000000000, -0.0014141300000000, 0.0019015700000000 ] - [ 0.0000000000000000, -0.0006689100000000, 0.0038930400000000 ] - [ 0.0000000000000000, -0.0014113500000000, -0.0006087100000000 ] - [ 0.0013710400000000, 0.0023485600000000, 0.0011808900000000 ] - [ 0.0001089100000000, 0.0001556700000000, -0.0001249100000000 ] - [ 0.0004738100000000, 0.0014660800000000, -0.0001155700000000 ] - [ 0.0002313400000000, 0.0003248700000000, 0.0001183300000000 ] - [ 0.0012338500000000, 0.0002398400000000, -0.0007577900000000 ] - [ 0.0001775400000000, -0.0018746300000000, 0.0003489400000000 ] - [ 0.0003787300000000, -0.0004665500000000, 0.0003640900000000 ] - [ 0.0002861700000000, -0.0016429400000000, 0.0002044400000000 ] - [ -0.0004493600000000, -0.0030022100000000, -0.0003637100000000 ] - [ -0.0048931200000000, -0.0073404500000000, 0.0067955600000000 ] - [ -0.0000308900000000, -0.0020091800000000, 0.0008484900000000 ] - [ -0.0007391300000000, -0.0001910900000000, -0.0014748700000000 ] - [ -0.0040701100000000, -0.0031583500000000, -0.0065573200000000 ] - [ -0.0004187800000000, -0.0009304400000000, 0.0005252700000000 ] - [ -0.0008681800000000, 0.0022285300000000, 0.0018789200000000 ] - [ -0.0000077700000000, -0.0000188700000000, -0.0005012600000000 ] - [ 0.0000000000000000, -0.0014248400000000, 0.0003696400000000 ] - [ 0.0000000000000000, -0.0014287900000000, 0.0003089300000000 ] - [ 0.0000000000000000, -0.0011927900000000, 0.0005087400000000 ] - [ 0.0000000000000000, -0.0011999400000000, 0.0003262700000000 ] - [ 0.0000000000000000, 0.0028625100000000, 0.0003146100000000 ] - [ 0.0000000000000000, -0.0001448100000000, 0.0004148100000000 ] - [ 0.0000000000000000, 0.0028703200000000, 0.0003400500000000 ] - [ 0.0000000000000000, -0.0001473200000000, 0.0005653800000000 ] - [ 0.0040701100000000, -0.0031583500000000, -0.0065573200000000 ] - [ 0.0004187800000000, -0.0009304400000000, 0.0005252700000000 ] - [ 0.0008681800000000, 0.0022285300000000, 0.0018789200000000 ] - [ 0.0000077700000000, -0.0000188700000000, -0.0005012600000000 ] - [ 0.0004493600000000, -0.0030022100000000, -0.0003637100000000 ] - [ 0.0048931200000000, -0.0073404500000000, 0.0067955600000000 ] - [ 0.0000308900000000, -0.0020091800000000, 0.0008484900000000 ] - [ 0.0007391300000000, -0.0001910900000000, -0.0014748700000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017043200000000, -0.0004787100000000, -0.0005476700000000 ] - [ -0.0000298500000000, 0.0002417200000000, -0.0001018700000000 ] - [ 0.0022622300000000, 0.0006998200000000, -0.0029208800000000 ] - [ 0.0001536400000000, 0.0000226900000000, -0.0001764900000000 ] - [ -0.0000788600000000, -0.0003265200000000, 0.0019731300000000 ] - [ 0.0001159800000000, -0.0003008300000000, 0.0005405400000000 ] - [ 0.0000310900000000, -0.0003018700000000, -0.0011408100000000 ] - [ 0.0000329600000000, -0.0001317800000000, -0.0005524200000000 ] - [ 0.0000788600000000, -0.0003265200000000, 0.0019731300000000 ] - [ -0.0001159800000000, -0.0003008300000000, 0.0005405400000000 ] - [ -0.0000310900000000, -0.0003018700000000, -0.0011408100000000 ] - [ -0.0000329600000000, -0.0001317800000000, -0.0005524200000000 ] - [ 0.0017043200000000, -0.0004787100000000, -0.0005476700000000 ] - [ 0.0000298500000000, 0.0002417200000000, -0.0001018700000000 ] - [ -0.0022622300000000, 0.0006998200000000, -0.0029208800000000 ] - [ -0.0001536400000000, 0.0000226900000000, -0.0001764900000000 ] - [ 0.0001755800000000, -0.0001443700000000, -0.0000546800000000 ] - [ 0.0004161600000000, 0.0005107800000000, -0.0002123400000000 ] - [ -0.0001185400000000, 0.0003198400000000, -0.0001996300000000 ] - [ -0.0003928900000000, -0.0001259200000000, -0.0003856100000000 ] - [ -0.0002591800000000, -0.0001756500000000, 0.0012323200000000 ] - [ 0.0000199000000000, -0.0001509100000000, -0.0000056800000000 ] - [ 0.0000941900000000, -0.0000142000000000, -0.0009344700000000 ] - [ 0.0000350400000000, -0.0001909400000000, -0.0002889000000000 ] - [ 0.0002591800000000, -0.0001756500000000, 0.0012323200000000 ] - [ -0.0000199000000000, -0.0001509100000000, -0.0000056800000000 ] - [ -0.0000941900000000, -0.0000142000000000, -0.0009344700000000 ] - [ -0.0000350400000000, -0.0001909400000000, -0.0002889000000000 ] - [ -0.0001755800000000, -0.0001443700000000, -0.0000546800000000 ] - [ -0.0004161600000000, 0.0005107800000000, -0.0002123400000000 ] - [ 0.0001185400000000, 0.0003198400000000, -0.0001996300000000 ] - [ 0.0003928900000000, -0.0001259200000000, -0.0003856100000000 ] - [ 0.0000000000000000, 0.0139387900000000, 0.0195813400000000 ] - [ 0.0000000000000000, -0.0018513300000000, 0.0006053800000000 ] - [ 0.0000000000000000, -0.0016090200000000, -0.0040758900000000 ] - [ 0.0000000000000000, -0.0019240800000000, -0.0016455400000000 ] - [ 0.0000000000000000, -0.0006842800000000, 0.0000724900000000 ] - [ 0.0000000000000000, 0.0044471500000000, -0.0037282500000000 ] - [ 0.0000000000000000, 0.0040628400000000, -0.0004951500000000 ] - [ 0.0000000000000000, -0.0004031800000000, -0.0050612100000000 ] - [ 0.0000000000000000, -0.0020893700000000, 0.0017217600000000 ] - [ 0.0000000000000000, -0.0018869800000000, 0.0001021100000000 ] - [ 0.0000000000000000, -0.0018884900000000, -0.0026085800000000 ] - [ 0.0000000000000000, -0.0018778200000000, -0.0009473200000000 ] - [ 0.0000000000000000, 0.0017308100000000, -0.0002190600000000 ] - [ 0.0000000000000000, 0.0018732100000000, -0.0003677800000000 ] - [ 0.0000000000000000, 0.0021176600000000, -0.0006767900000000 ] - [ 0.0000000000000000, 0.0017831000000000, -0.0004903100000000 ] - [ 0.0003219600000000, -0.0005053900000000, -0.0008847200000000 ] - [ -0.0002963800000000, -0.0010456100000000, -0.0000707400000000 ] - [ -0.0008711700000000, -0.0014281600000000, 0.0010750000000000 ] - [ -0.0004038100000000, -0.0009485200000000, 0.0003387100000000 ] - [ -0.0009251700000000, 0.0006290700000000, -0.0004824700000000 ] - [ -0.0004215600000000, 0.0011016100000000, -0.0000325000000000 ] - [ 0.0003836200000000, 0.0015603200000000, 0.0011186900000000 ] - [ -0.0002914900000000, 0.0009472800000000, 0.0003185000000000 ] - [ 0.0000000000000000, -0.0171971000000000, -0.0193748400000000 ] - [ 0.0000000000000000, -0.0010253300000000, 0.0001091500000000 ] - [ 0.0000000000000000, -0.0011710700000000, 0.0026498000000000 ] - [ 0.0000000000000000, -0.0010495600000000, 0.0008285300000000 ] - [ 0.0000000000000000, 0.0045135300000000, 0.0019215800000000 ] - [ 0.0000000000000000, 0.0000205400000000, 0.0009675400000000 ] - [ 0.0000000000000000, -0.0022476400000000, 0.0019176900000000 ] - [ 0.0000000000000000, 0.0025375500000000, 0.0009621100000000 ] - [ 0.0009251700000000, 0.0006290700000000, -0.0004824700000000 ] - [ 0.0004215600000000, 0.0011016100000000, -0.0000325000000000 ] - [ -0.0003836200000000, 0.0015603200000000, 0.0011186900000000 ] - [ 0.0002914900000000, 0.0009472800000000, 0.0003185000000000 ] - [ -0.0003219600000000, -0.0005053900000000, -0.0008847200000000 ] - [ 0.0002963800000000, -0.0010456100000000, -0.0000707400000000 ] - [ 0.0008711700000000, -0.0014281600000000, 0.0010750000000000 ] - [ 0.0004038100000000, -0.0009485200000000, 0.0003387100000000 ] - [ -0.0005224600000000, -0.0006752200000000, -0.0005632200000000 ] - [ -0.0018576500000000, -0.0063370300000000, -0.0008551400000000 ] - [ -0.0001349800000000, -0.0014854300000000, 0.0008081200000000 ] - [ -0.0003005500000000, -0.0009843800000000, 0.0020192600000000 ] - [ 0.0016197900000000, 0.0069380800000000, 0.0011948800000000 ] - [ -0.0001845100000000, 0.0005735400000000, -0.0003425900000000 ] - [ -0.0002677900000000, 0.0004709700000000, 0.0017699400000000 ] - [ -0.0005366200000000, 0.0016173900000000, 0.0006930200000000 ] - [ 0.0000000000000000, -0.0009442300000000, -0.0000091500000000 ] - [ 0.0000000000000000, -0.0010014500000000, -0.0000083400000000 ] - [ 0.0000000000000000, -0.0009611300000000, 0.0009124300000000 ] - [ 0.0000000000000000, -0.0011423100000000, 0.0009123900000000 ] - [ 0.0000000000000000, 0.0009709800000000, 0.0004539400000000 ] - [ 0.0000000000000000, 0.0011988800000000, 0.0004415200000000 ] - [ 0.0000000000000000, 0.0009488700000000, 0.0004494700000000 ] - [ 0.0000000000000000, 0.0010470700000000, 0.0004404300000000 ] - [ -0.0016197900000000, 0.0069380800000000, 0.0011948800000000 ] - [ 0.0001845100000000, 0.0005735400000000, -0.0003425900000000 ] - [ 0.0002677900000000, 0.0004709700000000, 0.0017699400000000 ] - [ 0.0005366200000000, 0.0016173900000000, 0.0006930200000000 ] - [ 0.0005224600000000, -0.0006752200000000, -0.0005632200000000 ] - [ 0.0018576500000000, -0.0063370300000000, -0.0008551400000000 ] - [ 0.0001349800000000, -0.0014854300000000, 0.0008081200000000 ] - [ 0.0003005500000000, -0.0009843800000000, 0.0020192600000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0017434300000000, 0.0007821400000000, 0.0001656000000000 ] - [ 0.0001210600000000, 0.0000628200000000, -0.0001854100000000 ] - [ -0.0021600600000000, -0.0003932300000000, 0.0026380700000000 ] - [ -0.0000621500000000, 0.0002812100000000, -0.0001094400000000 ] - [ 0.0001714200000000, 0.0000244200000000, -0.0022631500000000 ] - [ -0.0000261500000000, 0.0000031100000000, -0.0008256700000000 ] - [ 0.0000609200000000, 0.0000036300000000, 0.0008554100000000 ] - [ 0.0000585300000000, -0.0001710500000000, 0.0002649500000000 ] - [ -0.0001714200000000, 0.0000244200000000, -0.0022631500000000 ] - [ 0.0000261500000000, 0.0000031100000000, -0.0008256700000000 ] - [ -0.0000609200000000, 0.0000036300000000, 0.0008554100000000 ] - [ -0.0000585300000000, -0.0001710500000000, 0.0002649500000000 ] - [ -0.0017434300000000, 0.0007821400000000, 0.0001656000000000 ] - [ -0.0001210600000000, 0.0000628200000000, -0.0001854100000000 ] - [ 0.0021600600000000, -0.0003932300000000, 0.0026380700000000 ] - [ 0.0000621500000000, 0.0002812100000000, -0.0001094400000000 ] - [ -0.0000837500000000, 0.0004492600000000, -0.0002338400000000 ] - [ -0.0003216900000000, -0.0002092800000000, -0.0000770800000000 ] - [ 0.0002108800000000, -0.0000152300000000, -0.0000854400000000 ] - [ 0.0004855400000000, 0.0004278800000000, 0.0001009400000000 ] - [ 0.0003591200000000, -0.0001264200000000, -0.0015164100000000 ] - [ 0.0000725700000000, -0.0001520600000000, -0.0002811900000000 ] - [ -0.0000036800000000, -0.0002928000000000, 0.0006481700000000 ] - [ 0.0000572500000000, -0.0001108100000000, 0.0000022200000000 ] - [ -0.0003591200000000, -0.0001264200000000, -0.0015164100000000 ] - [ -0.0000725700000000, -0.0001520600000000, -0.0002811900000000 ] - [ 0.0000036800000000, -0.0002928000000000, 0.0006481700000000 ] - [ -0.0000572500000000, -0.0001108100000000, 0.0000022200000000 ] - [ 0.0000837500000000, 0.0004492600000000, -0.0002338400000000 ] - [ 0.0003216900000000, -0.0002092800000000, -0.0000770800000000 ] - [ -0.0002108800000000, -0.0000152300000000, -0.0000854400000000 ] - [ -0.0004855400000000, 0.0004278800000000, 0.0001009400000000 ] - [ 0.0000000000000000, -0.0184074300000000, -0.0206727500000000 ] - [ 0.0000000000000000, -0.0018917300000000, -0.0014602800000000 ] - [ 0.0000000000000000, -0.0021507900000000, 0.0032204500000000 ] - [ 0.0000000000000000, -0.0018183800000000, 0.0007910500000000 ] - [ 0.0000000000000000, 0.0044351100000000, -0.0009333400000000 ] - [ 0.0000000000000000, -0.0007194400000000, 0.0028390900000000 ] - [ 0.0000000000000000, -0.0003120800000000, -0.0003564300000000 ] - [ 0.0000000000000000, 0.0041385700000000, 0.0042231400000000 ] - [ 0.0000000000000000, -0.0016502800000000, -0.0025768700000000 ] - [ 0.0000000000000000, -0.0018512200000000, -0.0009536200000000 ] - [ 0.0000000000000000, -0.0018520200000000, 0.0017579500000000 ] - [ 0.0000000000000000, -0.0018625600000000, 0.0000925900000000 ] - [ 0.0000000000000000, 0.0020130900000000, -0.0006469900000000 ] - [ 0.0000000000000000, 0.0018683200000000, -0.0004875900000000 ] - [ 0.0000000000000000, 0.0016221400000000, -0.0001694700000000 ] - [ 0.0000000000000000, 0.0019581600000000, -0.0003611100000000 ] - [ -0.0010114400000000, -0.0015101100000000, 0.0011668800000000 ] - [ -0.0003921600000000, -0.0009719300000000, 0.0003489800000000 ] - [ 0.0001810300000000, -0.0005886000000000, -0.0007991800000000 ] - [ -0.0002852400000000, -0.0010660300000000, -0.0000652000000000 ] - [ 0.0002398200000000, 0.0013845600000000, 0.0007530600000000 ] - [ -0.0002708500000000, 0.0009127000000000, 0.0003069500000000 ] - [ -0.0010791400000000, 0.0004525300000000, -0.0008430200000000 ] - [ -0.0003921800000000, 0.0010667600000000, -0.0000411300000000 ] - [ 0.0000000000000000, 0.0157389700000000, 0.0206386000000000 ] - [ 0.0000000000000000, -0.0011238100000000, 0.0007658600000000 ] - [ 0.0000000000000000, -0.0009666600000000, -0.0017724700000000 ] - [ 0.0000000000000000, -0.0010937700000000, 0.0000483700000000 ] - [ 0.0000000000000000, -0.0023822000000000, -0.0010403100000000 ] - [ 0.0000000000000000, 0.0021166700000000, -0.0000835500000000 ] - [ 0.0000000000000000, 0.0043748100000000, -0.0010441800000000 ] - [ 0.0000000000000000, -0.0003915800000000, -0.0000890900000000 ] - [ -0.0002398200000000, 0.0013845600000000, 0.0007530600000000 ] - [ 0.0002708500000000, 0.0009127000000000, 0.0003069500000000 ] - [ 0.0010791400000000, 0.0004525300000000, -0.0008430200000000 ] - [ 0.0003921800000000, 0.0010667600000000, -0.0000411300000000 ] - [ 0.0010114400000000, -0.0015101100000000, 0.0011668800000000 ] - [ 0.0003921600000000, -0.0009719300000000, 0.0003489800000000 ] - [ -0.0001810300000000, -0.0005886000000000, -0.0007991800000000 ] - [ 0.0002852400000000, -0.0010660300000000, -0.0000652000000000 ] - [ -0.0001648200000000, -0.0013404900000000, 0.0008434200000000 ] - [ 0.0011661300000000, 0.0043239400000000, 0.0011712700000000 ] - [ -0.0005501800000000, -0.0005325600000000, -0.0005323900000000 ] - [ -0.0003865800000000, -0.0010246800000000, -0.0017477700000000 ] - [ -0.0022989600000000, -0.0048954400000000, -0.0009453000000000 ] - [ -0.0005038100000000, 0.0014417700000000, 0.0006149900000000 ] - [ -0.0004214100000000, 0.0015544600000000, -0.0014863700000000 ] - [ -0.0001485900000000, 0.0003945800000000, -0.0004166000000000 ] - [ 0.0000000000000000, -0.0012054800000000, 0.0008843800000000 ] - [ 0.0000000000000000, -0.0011356400000000, 0.0008852900000000 ] - [ 0.0000000000000000, -0.0011857300000000, -0.0000369400000000 ] - [ 0.0000000000000000, -0.0010039400000000, -0.0000366800000000 ] - [ 0.0000000000000000, 0.0011665700000000, 0.0004278800000000 ] - [ 0.0000000000000000, 0.0009470900000000, 0.0004360900000000 ] - [ 0.0000000000000000, 0.0012004200000000, 0.0004234200000000 ] - [ 0.0000000000000000, 0.0010947600000000, 0.0004349200000000 ] - [ 0.0022989600000000, -0.0048954400000000, -0.0009453000000000 ] - [ 0.0005038100000000, 0.0014417700000000, 0.0006149900000000 ] - [ 0.0004214100000000, 0.0015544600000000, -0.0014863700000000 ] - [ 0.0001485900000000, 0.0003945800000000, -0.0004166000000000 ] - [ 0.0001648200000000, -0.0013404900000000, 0.0008434200000000 ] - [ -0.0011661300000000, 0.0043239400000000, 0.0011712700000000 ] - [ 0.0005501800000000, -0.0005325600000000, -0.0005323900000000 ] - [ 0.0003865800000000, -0.0010246800000000, -0.0017477700000000 ]