# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c93f1ca-5d5d-47fe-8c2c-36900826e6f9/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 CsCu3O2 / P-3m1 (164) / materials id 553303](https://mdr.nims.go.jp/datasets/f2087001-00a2-449f-a9c2-ef9204abc0ac) ## 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: "P-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.039040340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.519520170000000, 4.363936950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.405331040000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.792505690000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.207494310000000 ] mass: 15.999400 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.198450485117569, 0.114575440875698, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.229150881751397, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.185002545191016 ] # c*unit_cell: lattice: - [ 5.039040340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.519520170000000, 4.363936950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.405331040000000 ] # c points: - symbol: O # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.792505690000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.207494310000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 6supercell: lattice: - [ 15.117121019999999, 0.000000000000000, 0.000000000000000 ] # a - [ -7.558560510000000, 13.091810850000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.810662080000000 ] # c points: - symbol: O # 1 coordinates: [ 0.111111110000000, 0.222222223333333, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.444444443333333, 0.222222223333333, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.777777776666667, 0.222222223333333, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.111111110000000, 0.555555556666667, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.444444443333333, 0.555555556666667, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.777777776666667, 0.555555556666667, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.111111110000000, 0.888888890000000, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.444444443333333, 0.888888890000000, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.777777776666667, 0.888888890000000, 0.396252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.111111110000000, 0.222222223333333, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.444444443333333, 0.222222223333333, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.777777776666667, 0.222222223333333, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.111111110000000, 0.555555556666667, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.444444443333333, 0.555555556666667, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.777777776666667, 0.555555556666667, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.111111110000000, 0.888888890000000, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.444444443333333, 0.888888890000000, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.777777776666667, 0.888888890000000, 0.896252845000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.222222223333333, 0.111111110000000, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.555555556666667, 0.111111110000000, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.888888890000000, 0.111111110000000, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.222222223333333, 0.444444443333333, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.555555556666667, 0.444444443333333, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.888888890000000, 0.444444443333333, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.222222223333333, 0.777777776666667, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.555555556666667, 0.777777776666667, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.888888890000000, 0.777777776666667, 0.103747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.222222223333333, 0.111111110000000, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.555555556666667, 0.111111110000000, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.888888890000000, 0.111111110000000, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.222222223333333, 0.444444443333333, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.555555556666667, 0.444444443333333, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.888888890000000, 0.444444443333333, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.222222223333333, 0.777777776666667, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.555555556666667, 0.777777776666667, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.888888890000000, 0.777777776666667, 0.603747155000000 ] mass: 15.999400 reduced_to: 19 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 132.905452 reduced_to: 91born_effective_charge:- # 1 (O) - [ -1.442024310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.442024310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.020763640000000 ]- # 2 (O) - [ -1.442024310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.442024310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.020763640000000 ]- # 3 (Cu) - [ 0.844551050000000, 0.556161930000000, -0.691348330000000 ] - [ 0.556161930000000, 0.202350570000000, -0.399150140000000 ] - [ -0.361285890000000, -0.208588510000000, 0.187161510000000 ]- # 4 (Cu) - [ -0.118749669997783, -0.000000000618794, 0.000000003450487 ] - [ 0.000000000621354, 1.165651289997783, 0.798300285976419 ] - [ -0.000000003396143, 0.417177014117708, 0.187161510000000 ]- # 5 (Cu) - [ 0.844551049997783, -0.556161931241429, 0.691348326549513 ] - [ -0.556161928761132, 0.202350570002217, -0.399150145976419 ] - [ 0.361285893396143, -0.208588504117708, 0.187161510000000 ]- # 6 (Cs) - [ 1.313696190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.313696190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.480042760000000 ]dielectric_constant: - [ 6.341771740000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.341771740000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.288236840000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1266436800000000, 0.0017270700000000, -0.0008329700000000 ] - [ 0.0005265800000000, 0.0002122400000000, 0.0012615600000000 ] - [ 0.0005379600000000, -0.0002156900000000, 0.0014753400000000 ] - [ -0.0002259800000000, -0.0002253600000000, 0.0010435800000000 ] - [ -0.0001646500000000, 0.0001875100000000, 0.0016888600000000 ] - [ 0.0001572900000000, 0.0000048100000000, 0.0013719800000000 ] - [ -0.0002230000000000, -0.0006179100000000, 0.0009216000000000 ] - [ 0.0001540700000000, 0.0000394600000000, 0.0013672800000000 ] - [ -0.0001647500000000, 0.0006513400000000, 0.0018029500000000 ] - [ -0.0002872100000000, -0.0000290900000000, 0.0013764000000000 ] - [ 0.0001193100000000, 0.0000358100000000, 0.0015087700000000 ] - [ 0.0001306400000000, -0.0000382000000000, 0.0012616600000000 ] - [ -0.0000990100000000, -0.0000946500000000, 0.0013419400000000 ] - [ -0.0000327100000000, 0.0000532900000000, 0.0014047500000000 ] - [ 0.0001046300000000, 0.0000062300000000, 0.0013694300000000 ] - [ -0.0000943200000000, -0.0001317400000000, 0.0014758200000000 ] - [ 0.0001037000000000, 0.0000364200000000, 0.0013827000000000 ] - [ -0.0000392800000000, 0.0001667200000000, 0.0012764500000000 ] - [ 0.0000044900000000, -0.0002218600000000, -0.0019576500000000 ] - [ 0.0001931600000000, -0.0000394900000000, -0.0013539400000000 ] - [ 0.0000602700000000, 0.0001840600000000, -0.0008002400000000 ] - [ -0.0003217000000000, -0.0000072500000000, -0.0013875000000000 ] - [ 0.0002204300000000, 0.0002330600000000, -0.0016508300000000 ] - [ 0.0002873400000000, -0.0001947300000000, -0.0010963200000000 ] - [ 0.0000611500000000, -0.0000703400000000, -0.0014506200000000 ] - [ 0.0000680100000000, 0.0000764600000000, -0.0013018400000000 ] - [ -0.0001146000000000, 0.0000319900000000, -0.0013691900000000 ] - [ -0.0013870300000000, -0.0023243200000000, 0.0020431700000000 ] - [ 0.0007279800000000, -0.0000406500000000, -0.0013642200000000 ] - [ -0.0014034700000000, 0.0021607000000000, -0.0046327300000000 ] - [ -0.0052801300000000, 0.0000309300000000, -0.0013625000000000 ] - [ -0.0000015700000000, 0.0002988200000000, -0.0012898300000000 ] - [ 0.0000674300000000, -0.0002587100000000, -0.0014388600000000 ] - [ 0.0003242500000000, -0.0002303800000000, -0.0013069000000000 ] - [ 0.0003342700000000, 0.0002293900000000, -0.0014385800000000 ] - [ -0.0004517700000000, 0.0000325300000000, -0.0013756600000000 ] - [ -0.0000519100000000, 0.0004576600000000, -0.0001714800000000 ] - [ -0.0001518300000000, -0.0001459100000000, 0.0000688200000000 ] - [ 0.0001924200000000, 0.0003074600000000, 0.0000720100000000 ] - [ 0.0000999600000000, -0.0000089000000000, -0.0000284700000000 ] - [ -0.0004978800000000, -0.0000120000000000, -0.0000176100000000 ] - [ 0.0004081200000000, -0.0000036300000000, 0.0000867200000000 ] - [ 0.0002752400000000, -0.0002968000000000, -0.0000484000000000 ] - [ -0.0003110300000000, -0.0004102200000000, 0.0000441100000000 ] - [ 0.0000327800000000, 0.0000648200000000, 0.0000091100000000 ] - [ 0.0586496200000000, 0.0291005500000000, -0.0421279500000000 ] - [ 0.0014522300000000, -0.0007351800000000, 0.0008757300000000 ] - [ -0.0001707300000000, 0.0002310700000000, 0.0002290500000000 ] - [ 0.0000339000000000, 0.0000642100000000, -0.0000728300000000 ] - [ -0.0003722400000000, 0.0006497200000000, -0.0001741300000000 ] - [ 0.0003947200000000, -0.0000213100000000, 0.0000715800000000 ] - [ 0.0005578500000000, -0.0001350900000000, -0.0002699700000000 ] - [ -0.0004021500000000, -0.0004791100000000, 0.0001093100000000 ] - [ -0.0001336500000000, -0.0001221300000000, 0.0001328700000000 ] - [ 0.0003959300000000, 0.0001040500000000, 0.0000752100000000 ] - [ 0.0000266300000000, 0.0000060000000000, 0.0000068500000000 ] - [ -0.0004086100000000, -0.0001048500000000, -0.0000763200000000 ] - [ -0.0000656300000000, -0.0001134500000000, -0.0000291600000000 ] - [ 0.0002541900000000, -0.0004557800000000, -0.0000368600000000 ] - [ -0.0001357500000000, -0.0004414900000000, 0.0000061500000000 ] - [ 0.0001866400000000, 0.0005071700000000, 0.0000640200000000 ] - [ -0.0002050000000000, 0.0003936300000000, -0.0000276600000000 ] - [ 0.0000265300000000, 0.0001101100000000, 0.0000265600000000 ] - [ 0.0011957500000000, -0.0005537000000000, 0.0010350600000000 ] - [ 0.0000568100000000, 0.0000020100000000, 0.0000016600000000 ] - [ 0.0003900100000000, 0.0005511900000000, -0.0010236100000000 ] - [ 0.0087504300000000, -0.0004067400000000, -0.0002155900000000 ] - [ 0.0001658700000000, -0.0007962300000000, -0.0002087100000000 ] - [ -0.0002282400000000, -0.0001041100000000, 0.0001733500000000 ] - [ 0.0001449200000000, 0.0006288400000000, 0.0001046200000000 ] - [ -0.0002478600000000, 0.0002704100000000, -0.0000703000000000 ] - [ 0.0000380500000000, 0.0001108000000000, 0.0000258200000000 ] - [ 0.0003630000000000, 0.0002442600000000, 0.0001712100000000 ] - [ -0.0003641500000000, 0.0004626000000000, -0.0000978100000000 ] - [ 0.0000065800000000, 0.0000256500000000, -0.0000097100000000 ] - [ 0.0004770700000000, -0.0000799000000000, 0.0000519000000000 ] - [ 0.0000996900000000, 0.0000067300000000, 0.0000305700000000 ] - [ -0.0005687300000000, 0.0000962500000000, -0.0001260600000000 ] - [ -0.0001221100000000, 0.0000536200000000, -0.0000657300000000 ] - [ 0.0002572000000000, -0.0003688800000000, -0.0000020100000000 ] - [ -0.0001409800000000, -0.0004030800000000, 0.0000498400000000 ] - [ 0.0608594500000000, -0.0297645300000000, 0.0443676200000000 ] - [ -0.0007363200000000, 0.0005420900000000, -0.0002648400000000 ] - [ 0.0016065900000000, 0.0006132600000000, -0.0008149900000000 ] - [ 0.0006060000000000, -0.0007477700000000, 0.0002008800000000 ] - [ 0.0000348300000000, -0.0000638700000000, 0.0000735200000000 ] - [ -0.0005836200000000, 0.0001086800000000, -0.0001077800000000 ] - [ -0.0002952800000000, 0.0002396800000000, -0.0001927400000000 ] - [ 0.0001647600000000, -0.0002987900000000, -0.0000713300000000 ] - [ 0.0001389800000000, -0.0005597400000000, 0.0002645200000000 ] - [ 0.0009312300000000, -0.0000042200000000, -0.0000022700000000 ] - [ -0.0003858100000000, 0.0001290600000000, 0.0002016600000000 ] - [ -0.0000913500000000, -0.0001288500000000, -0.0002015800000000 ] - [ 0.0004179400000000, 0.0002035200000000, -0.0001355600000000 ] - [ 0.0003179100000000, -0.0004302500000000, 0.0001028100000000 ] - [ -0.0003392800000000, 0.0000000200000000, -0.0000000700000000 ] - [ -0.0000648300000000, 0.0003280600000000, 0.0000783800000000 ] - [ -0.0000153300000000, -0.0000000600000000, -0.0000004200000000 ] - [ 0.0000816300000000, -0.0000745400000000, -0.0000781600000000 ] - [ 0.0008336000000000, 0.0000012700000000, -0.0000015000000000 ] - [ -0.0006878700000000, 0.0002861000000000, -0.0003923900000000 ] - [ -0.0003898200000000, -0.0002839200000000, 0.0003893900000000 ] - [ 0.0001679700000000, 0.0002948600000000, 0.0002972800000000 ] - [ 0.0000216300000000, -0.0005546600000000, -0.0002988000000000 ] - [ -0.0002080200000000, -0.0000001900000000, -0.0000007400000000 ] - [ -0.0000439000000000, 0.0002646100000000, -0.0000405100000000 ] - [ -0.0000459300000000, 0.0000016100000000, 0.0000010900000000 ] - [ 0.0001030600000000, -0.0000102100000000, 0.0000408500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1616738000000000 ] - [ 0.0001075400000000, 0.0004566400000000, 0.0006000800000000 ] - [ -0.0001075400000000, 0.0004566400000000, 0.0006000800000000 ] - [ -0.0004492300000000, -0.0001351900000000, 0.0006000800000000 ] - [ 0.0004492300000000, -0.0001351900000000, 0.0006000800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011481800000000 ] - [ -0.0003416900000000, -0.0003214600000000, 0.0006000800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011317000000000 ] - [ 0.0003416900000000, -0.0003214600000000, 0.0006000800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014295400000000 ] - [ -0.0001405800000000, -0.0000222200000000, 0.0015728300000000 ] - [ 0.0001405800000000, -0.0000222200000000, 0.0015728300000000 ] - [ 0.0000895300000000, -0.0001106400000000, 0.0015728300000000 ] - [ -0.0000895300000000, -0.0001106400000000, 0.0015728300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014869500000000 ] - [ -0.0000510500000000, 0.0001328600000000, 0.0015728300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015004100000000 ] - [ 0.0000510500000000, 0.0001328600000000, 0.0015728300000000 ] - [ -0.0005688800000000, 0.0003284400000000, -0.0005492300000000 ] - [ 0.0000000000000000, 0.0000702400000000, -0.0014574600000000 ] - [ 0.0005688800000000, 0.0003284400000000, -0.0005492300000000 ] - [ 0.0000000000000000, -0.0006568800000000, -0.0005492300000000 ] - [ -0.0002933100000000, -0.0001693400000000, -0.0011033800000000 ] - [ 0.0002933100000000, -0.0001693400000000, -0.0011033800000000 ] - [ -0.0000608300000000, -0.0000351200000000, -0.0014574600000000 ] - [ 0.0000608300000000, -0.0000351200000000, -0.0014574600000000 ] - [ 0.0000000000000000, 0.0003386900000000, -0.0011033800000000 ] - [ 0.0033862100000000, -0.0019550300000000, -0.0034737200000000 ] - [ 0.0000000000000000, -0.0000945100000000, -0.0011165200000000 ] - [ -0.0033862100000000, -0.0019550300000000, -0.0034737200000000 ] - [ 0.0000000000000000, 0.0039100600000000, -0.0034737200000000 ] - [ 0.0000466700000000, 0.0000269500000000, -0.0011073000000000 ] - [ -0.0000466700000000, 0.0000269500000000, -0.0011073000000000 ] - [ 0.0000818500000000, 0.0000472600000000, -0.0011165200000000 ] - [ -0.0000818500000000, 0.0000472600000000, -0.0011165200000000 ] - [ 0.0000000000000000, -0.0000538900000000, -0.0011073000000000 ] - [ 0.0001998800000000, 0.0001154000000000, -0.0000434000000000 ] - [ 0.0002231400000000, -0.0000591900000000, -0.0002124300000000 ] - [ -0.0000146900000000, -0.0000145100000000, 0.0000366200000000 ] - [ 0.0000961000000000, 0.0002669300000000, -0.0000300600000000 ] - [ 0.0000603100000000, 0.0002228400000000, -0.0002124300000000 ] - [ 0.0002932800000000, 0.0001693200000000, -0.0000721000000000 ] - [ 0.0002792200000000, -0.0000502400000000, -0.0000300600000000 ] - [ -0.0002086200000000, -0.0001204400000000, -0.0000208900000000 ] - [ -0.0000199100000000, -0.0000054600000000, 0.0000366200000000 ] - [ -0.0537685800000000, -0.0310433000000000, 0.0562995100000000 ] - [ 0.0003765700000000, -0.0006559600000000, 0.0004204200000000 ] - [ 0.0000359500000000, 0.0000168400000000, -0.0000090300000000 ] - [ 0.0000940400000000, 0.0002695400000000, -0.0000673500000000 ] - [ -0.0003798000000000, 0.0006541000000000, 0.0004204200000000 ] - [ 0.0001875800000000, 0.0001083000000000, 0.0000135000000000 ] - [ 0.0002804500000000, -0.0000533300000000, -0.0000673500000000 ] - [ -0.0002996600000000, -0.0001730100000000, 0.0000400800000000 ] - [ 0.0000325500000000, 0.0000227100000000, -0.0000090300000000 ] - [ 0.0001628300000000, -0.0001636500000000, -0.0002124300000000 ] - [ 0.0000000000000000, 0.0002408900000000, -0.0000208900000000 ] - [ -0.0001628300000000, -0.0001636500000000, -0.0002124300000000 ] - [ 0.0000000000000000, -0.0002308000000000, -0.0000434000000000 ] - [ 0.0001831200000000, -0.0002166900000000, -0.0000300600000000 ] - [ -0.0001831200000000, -0.0002166900000000, -0.0000300600000000 ] - [ 0.0000052200000000, 0.0000199700000000, 0.0000366200000000 ] - [ -0.0000052200000000, 0.0000199700000000, 0.0000366200000000 ] - [ 0.0000000000000000, -0.0003386500000000, -0.0000721000000000 ] - [ 0.0007563700000000, 0.0000018600000000, 0.0004204200000000 ] - [ 0.0000000000000000, 0.0003460100000000, 0.0000400800000000 ] - [ -0.0007563700000000, 0.0000018600000000, 0.0004204200000000 ] - [ 0.0000000000000000, 0.0620866100000000, 0.0562995100000000 ] - [ 0.0001864100000000, -0.0002162100000000, -0.0000673500000000 ] - [ -0.0001864100000000, -0.0002162100000000, -0.0000673500000000 ] - [ 0.0000033900000000, -0.0000395500000000, -0.0000090300000000 ] - [ -0.0000033900000000, -0.0000395500000000, -0.0000090300000000 ] - [ 0.0000000000000000, -0.0002165900000000, 0.0000135000000000 ] - [ -0.0001998800000000, 0.0001154000000000, -0.0000434000000000 ] - [ 0.0000146900000000, -0.0000145100000000, 0.0000366200000000 ] - [ -0.0002231400000000, -0.0000591900000000, -0.0002124300000000 ] - [ -0.0000603100000000, 0.0002228400000000, -0.0002124300000000 ] - [ -0.0000961000000000, 0.0002669300000000, -0.0000300600000000 ] - [ -0.0002932800000000, 0.0001693200000000, -0.0000721000000000 ] - [ 0.0000199100000000, -0.0000054600000000, 0.0000366200000000 ] - [ 0.0002086200000000, -0.0001204400000000, -0.0000208900000000 ] - [ -0.0002792200000000, -0.0000502400000000, -0.0000300600000000 ] - [ 0.0537685800000000, -0.0310433000000000, 0.0562995100000000 ] - [ -0.0000359500000000, 0.0000168400000000, -0.0000090300000000 ] - [ -0.0003765700000000, -0.0006559600000000, 0.0004204200000000 ] - [ 0.0003798000000000, 0.0006541000000000, 0.0004204200000000 ] - [ -0.0000940400000000, 0.0002695400000000, -0.0000673500000000 ] - [ -0.0001875800000000, 0.0001083000000000, 0.0000135000000000 ] - [ -0.0000325500000000, 0.0000227100000000, -0.0000090300000000 ] - [ 0.0002996600000000, -0.0001730100000000, 0.0000400800000000 ] - [ -0.0002804500000000, -0.0000533300000000, -0.0000673500000000 ] - [ 0.0000000000000000, -0.0019837800000000, 0.0001510000000000 ] - [ -0.0000049800000000, 0.0000028800000000, 0.0003160000000000 ] - [ 0.0000049800000000, 0.0000028800000000, 0.0003160000000000 ] - [ -0.0017180100000000, 0.0009918900000000, 0.0001510000000000 ] - [ 0.0017180100000000, 0.0009918900000000, 0.0001510000000000 ] - [ 0.0000000000000000, -0.0000717900000000, 0.0002545000000000 ] - [ 0.0000621700000000, 0.0000359000000000, 0.0002545000000000 ] - [ 0.0000000000000000, -0.0000057600000000, 0.0003160000000000 ] - [ -0.0000621700000000, 0.0000359000000000, 0.0002545000000000 ] - [ 0.0000000000000000, -0.0003828100000000, -0.0004747200000000 ] - [ -0.0002178400000000, 0.0001257700000000, -0.0003762300000000 ] - [ 0.0002178400000000, 0.0001257700000000, -0.0003762300000000 ] - [ -0.0003315200000000, 0.0001914000000000, -0.0004747200000000 ] - [ 0.0003315200000000, 0.0001914000000000, -0.0004747200000000 ] - [ 0.0000000000000000, -0.0000390900000000, -0.0002428200000000 ] - [ 0.0000338500000000, 0.0000195400000000, -0.0002428200000000 ] - [ 0.0000000000000000, -0.0002515400000000, -0.0003762300000000 ] - [ -0.0000338500000000, 0.0000195400000000, -0.0002428200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1607944100000000 ] - [ -0.0001234700000000, -0.0004256300000000, 0.0020176900000000 ] - [ 0.0001234700000000, -0.0004256300000000, 0.0020176900000000 ] - [ 0.0004303400000000, 0.0001058900000000, 0.0020176900000000 ] - [ -0.0004303400000000, 0.0001058900000000, 0.0020176900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015034000000000 ] - [ 0.0003068700000000, 0.0003197400000000, 0.0020176900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014904500000000 ] - [ -0.0003068700000000, 0.0003197400000000, 0.0020176900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011762400000000 ] - [ 0.0001195600000000, 0.0000608900000000, 0.0010495800000000 ] - [ -0.0001195600000000, 0.0000608900000000, 0.0010495800000000 ] - [ -0.0001125100000000, 0.0000731000000000, 0.0010495800000000 ] - [ 0.0001125100000000, 0.0000731000000000, 0.0010495800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011347600000000 ] - [ 0.0000070500000000, -0.0001339900000000, 0.0010495800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011224800000000 ] - [ -0.0000070500000000, -0.0001339900000000, 0.0010495800000000 ] - [ 0.0005544900000000, -0.0003201400000000, -0.0020478700000000 ] - [ 0.0000000000000000, -0.0000920500000000, -0.0011775600000000 ] - [ -0.0005544900000000, -0.0003201400000000, -0.0020478700000000 ] - [ 0.0000000000000000, 0.0006402800000000, -0.0020478700000000 ] - [ 0.0002579100000000, 0.0001489100000000, -0.0014991800000000 ] - [ -0.0002579100000000, 0.0001489100000000, -0.0014991800000000 ] - [ 0.0000797100000000, 0.0000460200000000, -0.0011775600000000 ] - [ -0.0000797100000000, 0.0000460200000000, -0.0011775600000000 ] - [ 0.0000000000000000, -0.0002978100000000, -0.0014991800000000 ] - [ -0.0032918800000000, 0.0019005700000000, 0.0008241000000000 ] - [ 0.0000000000000000, 0.0000710900000000, -0.0015089700000000 ] - [ 0.0032918800000000, 0.0019005700000000, 0.0008241000000000 ] - [ 0.0000000000000000, -0.0038011300000000, 0.0008241000000000 ] - [ -0.0000908400000000, -0.0000524500000000, -0.0015189700000000 ] - [ 0.0000908400000000, -0.0000524500000000, -0.0015189700000000 ] - [ -0.0000615600000000, -0.0000355400000000, -0.0015089700000000 ] - [ 0.0000615600000000, -0.0000355400000000, -0.0015089700000000 ] - [ 0.0000000000000000, 0.0001048900000000, -0.0015189700000000 ] - [ -0.0001401800000000, -0.0000809300000000, 0.0000129700000000 ] - [ -0.0003153200000000, -0.0004810100000000, 0.0002232000000000 ] - [ 0.0000684800000000, 0.0000363100000000, -0.0000542700000000 ] - [ -0.0000401600000000, 0.0002409000000000, 0.0000128200000000 ] - [ -0.0005742300000000, -0.0000325700000000, 0.0002232000000000 ] - [ 0.0001626500000000, 0.0000939100000000, 0.0000581300000000 ] - [ 0.0001885400000000, -0.0001552300000000, 0.0000128200000000 ] - [ -0.0002961500000000, -0.0001709800000000, 0.0000452100000000 ] - [ 0.0000656800000000, 0.0000411500000000, -0.0000542700000000 ] - [ 0.0519474600000000, 0.0299918800000000, -0.0551199700000000 ] - [ -0.0004764000000000, 0.0001073100000000, -0.0003790900000000 ] - [ 0.0000073100000000, -0.0000009000000000, 0.0000024100000000 ] - [ -0.0000406900000000, 0.0002380400000000, 0.0000672100000000 ] - [ -0.0001452700000000, -0.0004662300000000, -0.0003790900000000 ] - [ 0.0002585400000000, 0.0001492700000000, -0.0000144700000000 ] - [ 0.0001858100000000, -0.0001542500000000, 0.0000672100000000 ] - [ -0.0002027400000000, -0.0001170500000000, -0.0000187900000000 ] - [ 0.0000028800000000, 0.0000067800000000, 0.0000024100000000 ] - [ 0.0002589100000000, 0.0005135800000000, 0.0002232000000000 ] - [ 0.0000000000000000, 0.0003419700000000, 0.0000452100000000 ] - [ -0.0002589100000000, 0.0005135800000000, 0.0002232000000000 ] - [ 0.0000000000000000, 0.0001618600000000, 0.0000129700000000 ] - [ 0.0002287100000000, -0.0000856700000000, 0.0000128200000000 ] - [ -0.0002287100000000, -0.0000856700000000, 0.0000128200000000 ] - [ 0.0000028000000000, -0.0000774600000000, -0.0000542700000000 ] - [ -0.0000028000000000, -0.0000774600000000, -0.0000542700000000 ] - [ 0.0000000000000000, -0.0001878100000000, 0.0000581300000000 ] - [ -0.0003311300000000, 0.0003589200000000, -0.0003790900000000 ] - [ 0.0000000000000000, 0.0002341100000000, -0.0000187900000000 ] - [ 0.0003311300000000, 0.0003589200000000, -0.0003790900000000 ] - [ 0.0000000000000000, -0.0599837600000000, -0.0551199700000000 ] - [ 0.0002264900000000, -0.0000837800000000, 0.0000672100000000 ] - [ -0.0002264900000000, -0.0000837800000000, 0.0000672100000000 ] - [ 0.0000044300000000, -0.0000058800000000, 0.0000024100000000 ] - [ -0.0000044300000000, -0.0000058800000000, 0.0000024100000000 ] - [ 0.0000000000000000, -0.0002985400000000, -0.0000144700000000 ] - [ 0.0001401800000000, -0.0000809300000000, 0.0000129700000000 ] - [ -0.0000684800000000, 0.0000363100000000, -0.0000542700000000 ] - [ 0.0003153200000000, -0.0004810100000000, 0.0002232000000000 ] - [ 0.0005742300000000, -0.0000325700000000, 0.0002232000000000 ] - [ 0.0000401600000000, 0.0002409000000000, 0.0000128200000000 ] - [ -0.0001626500000000, 0.0000939100000000, 0.0000581300000000 ] - [ -0.0000656800000000, 0.0000411500000000, -0.0000542700000000 ] - [ 0.0002961500000000, -0.0001709800000000, 0.0000452100000000 ] - [ -0.0001885400000000, -0.0001552300000000, 0.0000128200000000 ] - [ -0.0519474600000000, 0.0299918800000000, -0.0551199700000000 ] - [ -0.0000073100000000, -0.0000009000000000, 0.0000024100000000 ] - [ 0.0004764000000000, 0.0001073100000000, -0.0003790900000000 ] - [ 0.0001452700000000, -0.0004662300000000, -0.0003790900000000 ] - [ 0.0000406900000000, 0.0002380400000000, 0.0000672100000000 ] - [ -0.0002585400000000, 0.0001492700000000, -0.0000144700000000 ] - [ -0.0000028800000000, 0.0000067800000000, 0.0000024100000000 ] - [ 0.0002027400000000, -0.0001170500000000, -0.0000187900000000 ] - [ -0.0001858100000000, -0.0001542500000000, 0.0000672100000000 ] - [ 0.0000000000000000, 0.0016609000000000, -0.0001599700000000 ] - [ -0.0002072300000000, 0.0001196400000000, -0.0003171500000000 ] - [ 0.0002072300000000, 0.0001196400000000, -0.0003171500000000 ] - [ 0.0014383800000000, -0.0008304500000000, -0.0001599700000000 ] - [ -0.0014383800000000, -0.0008304500000000, -0.0001599700000000 ] - [ 0.0000000000000000, 0.0000727200000000, -0.0002556000000000 ] - [ -0.0000629800000000, -0.0000363600000000, -0.0002556000000000 ] - [ 0.0000000000000000, -0.0002392900000000, -0.0003171500000000 ] - [ 0.0000629800000000, -0.0000363600000000, -0.0002556000000000 ] - [ 0.0000000000000000, -0.0000502300000000, 0.0004500000000000 ] - [ 0.0000051900000000, -0.0000029900000000, 0.0003820800000000 ] - [ -0.0000051900000000, -0.0000029900000000, 0.0003820800000000 ] - [ -0.0000435000000000, 0.0000251200000000, 0.0004500000000000 ] - [ 0.0000435000000000, 0.0000251200000000, 0.0004500000000000 ] - [ 0.0000000000000000, 0.0000401500000000, 0.0002463200000000 ] - [ -0.0000347700000000, -0.0000200800000000, 0.0002463200000000 ] - [ 0.0000000000000000, 0.0000059900000000, 0.0003820800000000 ] - [ 0.0000347700000000, -0.0000200800000000, 0.0002463200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001564100000000, 0.0000859800000000, 0.0014804900000000 ] - [ -0.0000991700000000, 0.0000113700000000, 0.0012813000000000 ] - [ -0.0000700900000000, 0.0000803300000000, 0.0015836200000000 ] - [ 0.0000294400000000, -0.0000056700000000, 0.0013528400000000 ] - [ -0.0000230500000000, -0.0001119100000000, 0.0012674300000000 ] - [ -0.0000249100000000, -0.0000201000000000, 0.0013687300000000 ] - [ 0.0000658300000000, 0.0000483200000000, 0.0013844300000000 ] - [ -0.0000953800000000, -0.0000149800000000, 0.0013654300000000 ] - [ 0.0000246600000000, -0.0000973100000000, 0.0016254900000000 ] - [ 0.0606926700000000, 0.0302211300000000, -0.0527769800000000 ] - [ -0.0004714000000000, -0.0000595600000000, 0.0013424800000000 ] - [ 0.0015018300000000, -0.0001045500000000, 0.0017339400000000 ] - [ 0.0003092300000000, -0.0001346900000000, 0.0013450900000000 ] - [ -0.0001916200000000, -0.0003089500000000, 0.0013278400000000 ] - [ -0.0001133500000000, -0.0000888100000000, 0.0012705100000000 ] - [ 0.0000008500000000, 0.0003990300000000, 0.0013782900000000 ] - [ -0.0001083300000000, -0.0000302500000000, 0.0012748300000000 ] - [ 0.0001526600000000, 0.0001599000000000, 0.0011943500000000 ] - [ 0.0015415500000000, -0.0001300200000000, -0.0008766400000000 ] - [ -0.0004628400000000, -0.0000943700000000, -0.0012856400000000 ] - [ 0.0588472300000000, 0.0286179900000000, -0.0529363400000000 ] - [ 0.0001282800000000, 0.0001594400000000, -0.0014364700000000 ] - [ -0.0001378200000000, -0.0000495100000000, -0.0013402100000000 ] - [ 0.0000647200000000, 0.0004048300000000, -0.0012332600000000 ] - [ -0.0001124500000000, -0.0000927800000000, -0.0013728200000000 ] - [ -0.0002176300000000, -0.0002846000000000, -0.0012998900000000 ] - [ 0.0003430200000000, -0.0000851000000000, -0.0012578200000000 ] - [ -0.0001006200000000, 0.0000617400000000, -0.0010535300000000 ] - [ -0.0000914800000000, -0.0000267100000000, -0.0013509000000000 ] - [ 0.0001862600000000, 0.0001011000000000, -0.0011458900000000 ] - [ 0.0000005700000000, -0.0001174000000000, -0.0010070700000000 ] - [ -0.0001212700000000, -0.0000344900000000, -0.0012444400000000 ] - [ 0.0001308100000000, 0.0000444000000000, -0.0012418500000000 ] - [ -0.0000221500000000, -0.0000258300000000, -0.0012801200000000 ] - [ -0.0000447700000000, -0.0000922700000000, -0.0013682400000000 ] - [ 0.0000628000000000, 0.0000421100000000, -0.0012711000000000 ] - [ -0.1808798500000000, -0.0778270900000000, 0.0925340000000000 ] - [ -0.0001944000000000, -0.0000273600000000, -0.0000436400000000 ] - [ 0.0001878300000000, 0.0004332400000000, -0.0000964900000000 ] - [ -0.0002083800000000, -0.0001628200000000, 0.0001665900000000 ] - [ -0.0003746500000000, -0.0001206300000000, -0.0002314500000000 ] - [ 0.0005950500000000, 0.0001071800000000, -0.0000929800000000 ] - [ 0.0000015300000000, -0.0005078400000000, 0.0001656300000000 ] - [ -0.0001903400000000, -0.0003223100000000, -0.0000638000000000 ] - [ 0.0002123400000000, 0.0000041700000000, -0.0002791200000000 ] - [ -0.0002241000000000, 0.0003654600000000, 0.0000283400000000 ] - [ -0.0000427900000000, -0.0000345900000000, -0.0000063000000000 ] - [ 0.0003311800000000, 0.0004230400000000, -0.0000472200000000 ] - [ -0.0000091200000000, 0.0000015800000000, 0.0000169900000000 ] - [ -0.0004252200000000, -0.0000249100000000, -0.0000310300000000 ] - [ 0.0005335900000000, 0.0000706400000000, -0.0000480900000000 ] - [ 0.0002005600000000, -0.0003396200000000, 0.0000165200000000 ] - [ -0.0002521500000000, -0.0003602200000000, -0.0000171500000000 ] - [ 0.0001580000000000, 0.0001026000000000, -0.0000741200000000 ] - [ 0.0005481500000000, -0.0003708600000000, -0.0001843100000000 ] - [ -0.0000331100000000, 0.0000823400000000, 0.0000500500000000 ] - [ 0.0045484400000000, 0.0136374500000000, 0.0035839000000000 ] - [ 0.0049512300000000, 0.0137005000000000, 0.0035405500000000 ] - [ 0.0001737400000000, -0.0003697000000000, 0.0000367000000000 ] - [ -0.0000336900000000, -0.0008104900000000, -0.0002055800000000 ] - [ 0.0001676100000000, 0.0005359600000000, 0.0000706200000000 ] - [ -0.0001831800000000, 0.0007242600000000, 0.0001755800000000 ] - [ 0.0000031200000000, 0.0002075400000000, 0.0000825100000000 ] - [ 0.0004031700000000, -0.0001078200000000, -0.0000516400000000 ] - [ -0.0000227100000000, -0.0000053200000000, 0.0000018200000000 ] - [ -0.0003925300000000, -0.0001150500000000, -0.0000663700000000 ] - [ -0.0000140900000000, -0.0002400700000000, -0.0000977700000000 ] - [ 0.0001822100000000, -0.0004615600000000, -0.0000152600000000 ] - [ -0.0001841000000000, -0.0005368800000000, -0.0000644400000000 ] - [ 0.0001865100000000, 0.0004512400000000, 0.0000262900000000 ] - [ -0.0002164800000000, 0.0005238400000000, 0.0000717200000000 ] - [ 0.0000245400000000, 0.0001242600000000, 0.0000403200000000 ] - [ 0.0248182400000000, -0.0023502900000000, 0.0038728900000000 ] - [ 0.0000103500000000, 0.0002800100000000, 0.0001825700000000 ] - [ 0.0236255700000000, -0.0027249000000000, 0.0038779400000000 ] - [ 0.0003126800000000, 0.0001426300000000, -0.0002075500000000 ] - [ 0.0000437300000000, -0.0000564500000000, 0.0000405600000000 ] - [ -0.0004308300000000, -0.0000008500000000, 0.0000259500000000 ] - [ -0.0000258600000000, 0.0000023100000000, 0.0000130000000000 ] - [ 0.0003144400000000, -0.0004496700000000, 0.0000560400000000 ] - [ -0.0003741200000000, -0.0001724400000000, -0.0002281200000000 ] - [ 0.0001224700000000, 0.0004316800000000, -0.0000449300000000 ] - [ -0.0002291100000000, 0.0003582300000000, 0.0000292600000000 ] - [ -0.0000099800000000, 0.0000314500000000, -0.0000114100000000 ] - [ 0.0003884900000000, 0.0000082000000000, -0.0000392900000000 ] - [ -0.0000144700000000, -0.0000180000000000, 0.0000055000000000 ] - [ -0.0004899100000000, 0.0000499300000000, -0.0000287800000000 ] - [ -0.0000871400000000, 0.0000534400000000, -0.0000425300000000 ] - [ 0.0002572500000000, -0.0004093300000000, 0.0000221800000000 ] - [ -0.0002927400000000, -0.0003097200000000, -0.0000546100000000 ] - [ -0.0007774700000000, -0.0000741200000000, 0.0000843900000000 ] - [ -0.0000031300000000, -0.0000460900000000, 0.0000713500000000 ] - [ 0.0009429500000000, 0.0004970400000000, -0.0006581700000000 ] - [ 0.0001172500000000, -0.0018079600000000, -0.0012637000000000 ] - [ 0.0000051600000000, -0.0000999800000000, 0.0002295700000000 ] - [ 0.0001211400000000, -0.0000527200000000, -0.0000567900000000 ] - [ -0.0001543200000000, 0.0001114600000000, -0.0000121400000000 ] - [ 0.0000417500000000, 0.0001801000000000, 0.0000802600000000 ] - [ 0.0001039700000000, 0.0002753700000000, -0.0000549000000000 ] - [ 0.0000425200000000, -0.0016886700000000, -0.0012699200000000 ] - [ -0.0000265200000000, -0.0000526600000000, -0.0000561800000000 ] - [ 0.0002252700000000, 0.0000266500000000, 0.0002292100000000 ] - [ -0.0006965600000000, -0.0002051900000000, 0.0000968500000000 ] - [ 0.0007254800000000, 0.0003713600000000, -0.0006622900000000 ] - [ 0.0001436600000000, -0.0000456100000000, 0.0000720100000000 ] - [ -0.0001541600000000, 0.0001115600000000, -0.0000122000000000 ] - [ 0.0000315700000000, 0.0001486200000000, -0.0000551900000000 ] - [ 0.0001139800000000, 0.0003066600000000, 0.0000799200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001907800000000, -0.0001101500000000, 0.0013033700000000 ] - [ 0.0000793800000000, 0.0000097300000000, 0.0013690600000000 ] - [ 0.0000644600000000, -0.0000598400000000, 0.0011199000000000 ] - [ -0.0000662000000000, -0.0000317900000000, 0.0013043500000000 ] - [ 0.0000481200000000, 0.0000638800000000, 0.0013690600000000 ] - [ 0.0000255000000000, 0.0000147200000000, 0.0012948100000000 ] - [ -0.0000606300000000, -0.0000414400000000, 0.0013043500000000 ] - [ 0.0001213600000000, 0.0000700700000000, 0.0012594100000000 ] - [ -0.0000195900000000, 0.0000857500000000, 0.0011199000000000 ] - [ -0.0421559700000000, -0.0243387600000000, 0.0564168200000000 ] - [ 0.0002435300000000, 0.0000590400000000, 0.0013112700000000 ] - [ 0.0008589500000000, -0.0006958700000000, 0.0017223700000000 ] - [ -0.0002828800000000, 0.0000423700000000, 0.0012482000000000 ] - [ 0.0001729000000000, 0.0001813900000000, 0.0013112700000000 ] - [ 0.0000927500000000, 0.0000535500000000, 0.0013599700000000 ] - [ -0.0001047400000000, -0.0002661700000000, 0.0012482000000000 ] - [ 0.0001050400000000, 0.0000606500000000, 0.0013315300000000 ] - [ -0.0001731700000000, 0.0010918000000000, 0.0017223700000000 ] - [ 0.0008311100000000, -0.0007075300000000, -0.0009461900000000 ] - [ 0.0002508200000000, 0.0000244500000000, -0.0013505600000000 ] - [ -0.0443332800000000, -0.0255958300000000, 0.0549589700000000 ] - [ -0.0001971900000000, 0.0010735300000000, -0.0009461900000000 ] - [ 0.0000722000000000, 0.0000416900000000, -0.0013177500000000 ] - [ -0.0000413400000000, -0.0002648500000000, -0.0014060600000000 ] - [ 0.0000908000000000, 0.0000524200000000, -0.0013118700000000 ] - [ 0.0001465800000000, 0.0002049900000000, -0.0013505600000000 ] - [ -0.0002500400000000, 0.0000966200000000, -0.0014060600000000 ] - [ 0.0000285600000000, -0.0000715200000000, -0.0015476000000000 ] - [ 0.0000840200000000, -0.0000245000000000, -0.0012927100000000 ] - [ -0.0001584300000000, -0.0000914700000000, -0.0013554300000000 ] - [ -0.0000476600000000, 0.0000604900000000, -0.0015476000000000 ] - [ 0.0000900100000000, 0.0000519700000000, -0.0013910200000000 ] - [ 0.0000038900000000, -0.0000376000000000, -0.0013526600000000 ] - [ 0.0000232900000000, 0.0000134400000000, -0.0013778700000000 ] - [ 0.0000208000000000, 0.0000850100000000, -0.0012927100000000 ] - [ -0.0000306200000000, 0.0000221700000000, -0.0013526600000000 ] - [ 0.0925184800000000, 0.0534155700000000, -0.1073869100000000 ] - [ -0.0002650600000000, -0.0004868500000000, 0.0002982500000000 ] - [ 0.0001196600000000, -0.0000353600000000, 0.0002531500000000 ] - [ 0.0000703100000000, 0.0002741700000000, -0.0001313000000000 ] - [ -0.0005541500000000, 0.0000138700000000, 0.0002982500000000 ] - [ 0.0003178100000000, 0.0001834900000000, 0.0000372700000000 ] - [ 0.0002725900000000, -0.0000761900000000, -0.0001313000000000 ] - [ -0.0004598400000000, -0.0002654900000000, 0.0000703600000000 ] - [ 0.0000292100000000, 0.0001213100000000, 0.0002531500000000 ] - [ 0.0000178700000000, 0.0000103200000000, 0.0004526300000000 ] - [ -0.0002215200000000, -0.0002769600000000, 0.0000417300000000 ] - [ 0.0001669900000000, 0.0001735400000000, -0.0000025900000000 ] - [ -0.0000810100000000, 0.0001857800000000, -0.0000610000000000 ] - [ -0.0003506200000000, -0.0000533600000000, 0.0000417300000000 ] - [ 0.0003626600000000, 0.0002093800000000, 0.0000135800000000 ] - [ 0.0001203900000000, -0.0001630400000000, -0.0000610000000000 ] - [ -0.0004146300000000, -0.0002393800000000, 0.0000464300000000 ] - [ 0.0002337800000000, 0.0000578500000000, -0.0000025900000000 ] - [ 0.0003448600000000, 0.0004490500000000, 0.0002653000000000 ] - [ -0.0000905200000000, 0.0001595000000000, -0.0000297400000000 ] - [ -0.0004491200000000, -0.0041716000000000, -0.0033437900000000 ] - [ -0.0001219300000000, -0.0044148800000000, -0.0033762700000000 ] - [ 0.0001153600000000, -0.0002846200000000, -0.0000465200000000 ] - [ -0.0002588000000000, 0.0000187800000000, 0.0002500000000000 ] - [ 0.0001044900000000, 0.0001243400000000, -0.0000457800000000 ] - [ -0.0000469700000000, -0.0002008300000000, -0.0001113700000000 ] - [ -0.0000792100000000, -0.0002141000000000, -0.0000328500000000 ] - [ 0.0003089200000000, 0.0002729000000000, 0.0000258700000000 ] - [ -0.0000788000000000, 0.0002182200000000, -0.0000011800000000 ] - [ -0.0002259000000000, 0.0001129800000000, 0.0000219600000000 ] - [ 0.0001706300000000, 0.0000099200000000, -0.0000057900000000 ] - [ 0.0001269600000000, -0.0002256900000000, -0.0000182900000000 ] - [ -0.0002938300000000, -0.0001574800000000, 0.0000102400000000 ] - [ 0.0000895600000000, 0.0001735300000000, -0.0000172600000000 ] - [ 0.0000061200000000, -0.0000480900000000, -0.0000541600000000 ] - [ -0.0000934600000000, -0.0001642300000000, -0.0000044100000000 ] - [ -0.0038843700000000, 0.0021018400000000, -0.0033762700000000 ] - [ -0.0001974100000000, 0.0000597400000000, -0.0001113700000000 ] - [ -0.0038372700000000, 0.0016968500000000, -0.0033437900000000 ] - [ 0.0005613200000000, 0.0000741400000000, 0.0002653000000000 ] - [ -0.0001888100000000, 0.0002422200000000, -0.0000465200000000 ] - [ -0.0002250200000000, 0.0000384500000000, -0.0000328500000000 ] - [ 0.0001599300000000, 0.0000283200000000, -0.0000457800000000 ] - [ 0.0000928700000000, -0.0001581400000000, -0.0000297400000000 ] - [ -0.0001131300000000, -0.0002335200000000, 0.0002500000000000 ] - [ 0.0000939100000000, 0.0001428100000000, -0.0000057900000000 ] - [ -0.0000385900000000, 0.0000293500000000, -0.0000541600000000 ] - [ -0.0000151100000000, -0.0002521300000000, 0.0000219600000000 ] - [ 0.0003908000000000, 0.0001310800000000, 0.0000258700000000 ] - [ -0.0001319800000000, 0.0002228000000000, -0.0000182900000000 ] - [ -0.0001889600000000, 0.0000011700000000, -0.0000044100000000 ] - [ 0.0001950700000000, -0.0000092000000000, -0.0000172600000000 ] - [ 0.0001495800000000, -0.0001773500000000, -0.0000011800000000 ] - [ -0.0002833000000000, -0.0001757200000000, 0.0000102400000000 ] - [ 0.0018800700000000, -0.0018622900000000, 0.0019437600000000 ] - [ -0.0002748900000000, 0.0000519800000000, -0.0000776000000000 ] - [ -0.0002323800000000, -0.0001341600000000, 0.0002172100000000 ] - [ -0.0006727500000000, 0.0025593300000000, 0.0019437600000000 ] - [ -0.0003620700000000, -0.0002090400000000, -0.0002681200000000 ] - [ 0.0000147700000000, 0.0000371100000000, 0.0000399300000000 ] - [ 0.0000553900000000, 0.0000319800000000, 0.0000042100000000 ] - [ -0.0000924300000000, -0.0002640500000000, -0.0000776000000000 ] - [ 0.0000395300000000, -0.0000057600000000, 0.0000399300000000 ] - [ -0.0004002400000000, 0.0020814000000000, 0.0019164200000000 ] - [ -0.0002286000000000, 0.0000366100000000, 0.0000392100000000 ] - [ -0.0001419400000000, -0.0000819500000000, -0.0002691300000000 ] - [ 0.0016024300000000, -0.0013873200000000, 0.0019164200000000 ] - [ -0.0004496100000000, -0.0002595800000000, 0.0002147500000000 ] - [ -0.0000319400000000, 0.0000524300000000, -0.0000786700000000 ] - [ 0.0000554300000000, 0.0000320000000000, 0.0000036100000000 ] - [ -0.0000826000000000, -0.0002162800000000, 0.0000392100000000 ] - [ 0.0000294400000000, -0.0000538700000000, -0.0000786700000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009228300000000, -0.0000201200000000, 0.0013363700000000 ] - [ -0.0002461400000000, -0.0001316300000000, 0.0012361300000000 ] - [ -0.0002372500000000, 0.0001256900000000, 0.0014361000000000 ] - [ -0.0000295800000000, 0.0001824800000000, 0.0013850900000000 ] - [ 0.0000385100000000, -0.0002193800000000, 0.0012623400000000 ] - [ -0.0000188200000000, 0.0000065400000000, 0.0013357000000000 ] - [ 0.0003654900000000, 0.0003223900000000, -0.0003449200000000 ] - [ -0.0003425000000000, 0.0000402500000000, 0.0013242400000000 ] - [ 0.0003573500000000, -0.0003260400000000, 0.0030286700000000 ] - [ 0.0008266300000000, -0.0000315800000000, 0.0013298700000000 ] - [ -0.0005462100000000, -0.0002867600000000, 0.0014449300000000 ] - [ -0.0005370000000000, 0.0002813400000000, 0.0012262600000000 ] - [ -0.0000079600000000, 0.0001182500000000, 0.0013575100000000 ] - [ 0.0000599600000000, -0.0001556300000000, 0.0012889700000000 ] - [ -0.0000485700000000, 0.0000059100000000, 0.0013355400000000 ] - [ 0.0000642700000000, 0.0004419000000000, 0.0012513500000000 ] - [ -0.0002111200000000, 0.0000397100000000, 0.0013250900000000 ] - [ 0.0001171600000000, -0.0004081600000000, 0.0014052500000000 ] - [ 0.0003654900000000, -0.0003223900000000, 0.0003449200000000 ] - [ -0.0003425000000000, -0.0000402500000000, -0.0013242400000000 ] - [ 0.0003573500000000, 0.0003260400000000, -0.0030286700000000 ] - [ -0.0000188200000000, -0.0000065400000000, -0.0013357000000000 ] - [ -0.0000295800000000, -0.0001824800000000, -0.0013850900000000 ] - [ 0.0000385100000000, 0.0002193800000000, -0.0012623400000000 ] - [ -0.0002461400000000, 0.0001316300000000, -0.0012361300000000 ] - [ -0.0002372500000000, -0.0001256900000000, -0.0014361000000000 ] - [ 0.0009228300000000, 0.0000201200000000, -0.0013363700000000 ] - [ 0.0000642700000000, -0.0004419000000000, -0.0012513500000000 ] - [ -0.0002111200000000, -0.0000397100000000, -0.0013250900000000 ] - [ 0.0001171600000000, 0.0004081600000000, -0.0014052500000000 ] - [ -0.0000485700000000, -0.0000059100000000, -0.0013355400000000 ] - [ -0.0000079600000000, -0.0001182500000000, -0.0013575100000000 ] - [ 0.0000599600000000, 0.0001556300000000, -0.0012889700000000 ] - [ -0.0005462100000000, 0.0002867600000000, -0.0014449300000000 ] - [ -0.0005370000000000, -0.0002813400000000, -0.0012262600000000 ] - [ 0.0008266300000000, 0.0000315800000000, -0.0013298700000000 ] - [ -0.0009755400000000, -0.0008637000000000, 0.0017397700000000 ] - [ 0.0007168500000000, 0.0004393900000000, -0.0003116400000000 ] - [ 0.0004244200000000, 0.0005073100000000, -0.0001697400000000 ] - [ -0.0000821900000000, -0.0000161600000000, 0.0000551700000000 ] - [ -0.0004568800000000, -0.0000455900000000, -0.0000050500000000 ] - [ 0.0005286800000000, 0.0000572200000000, -0.0000479000000000 ] - [ 0.0002461600000000, -0.0008974400000000, -0.0005336000000000 ] - [ -0.0001606500000000, -0.0002907200000000, -0.0000899600000000 ] - [ 0.0001562600000000, 0.0000856500000000, -0.0002813500000000 ] - [ -0.0001596600000000, -0.0002005700000000, -0.0005419100000000 ] - [ -0.0000036700000000, -0.0000339700000000, -0.0002234200000000 ] - [ 0.0004007500000000, 0.0004830200000000, -0.0001236800000000 ] - [ -0.0000821400000000, -0.0000163200000000, 0.0000550600000000 ] - [ -0.0004466400000000, -0.0000318300000000, -0.0000144300000000 ] - [ 0.0005176900000000, 0.0000424300000000, -0.0000385200000000 ] - [ -0.0005704500000000, -0.0015631900000000, 0.0017382300000000 ] - [ -0.0001377100000000, -0.0002662600000000, -0.0001360100000000 ] - [ 0.0008737400000000, 0.0005545100000000, -0.0003717600000000 ] - [ 0.0015688900000000, -0.0010441100000000, -0.0022923600000000 ] - [ -0.0000535700000000, -0.0000002700000000, 0.0000001200000000 ] - [ 0.0007539800000000, 0.0010340600000000, 0.0022610700000000 ] - [ 0.0000316600000000, -0.0001132900000000, -0.0000284900000000 ] - [ 0.0001728400000000, -0.0003056800000000, 0.0001058700000000 ] - [ -0.0002196000000000, -0.0005907200000000, -0.0001374300000000 ] - [ 0.0001894200000000, 0.0003218700000000, -0.0000693100000000 ] - [ -0.0002030400000000, 0.0005748800000000, 0.0001007300000000 ] - [ -0.0000650700000000, 0.0001151100000000, 0.0000293600000000 ] - [ 0.0015688900000000, 0.0010441100000000, 0.0022923600000000 ] - [ -0.0000535700000000, 0.0000002700000000, -0.0000001200000000 ] - [ 0.0007539800000000, -0.0010340600000000, -0.0022610700000000 ] - [ -0.0000650700000000, -0.0001151100000000, -0.0000293600000000 ] - [ 0.0001894200000000, -0.0003218700000000, 0.0000693100000000 ] - [ -0.0002030400000000, -0.0005748800000000, -0.0001007300000000 ] - [ 0.0001728400000000, 0.0003056800000000, -0.0001058700000000 ] - [ -0.0002196000000000, 0.0005907200000000, 0.0001374300000000 ] - [ 0.0000316600000000, 0.0001132900000000, 0.0000284900000000 ] - [ -0.0005704500000000, 0.0015631900000000, -0.0017382300000000 ] - [ -0.0001377100000000, 0.0002662600000000, 0.0001360100000000 ] - [ 0.0008737400000000, -0.0005545100000000, 0.0003717600000000 ] - [ 0.0005176900000000, -0.0000424300000000, 0.0000385200000000 ] - [ -0.0000821400000000, 0.0000163200000000, -0.0000550600000000 ] - [ -0.0004466400000000, 0.0000318300000000, 0.0000144300000000 ] - [ -0.0000036700000000, 0.0000339700000000, 0.0002234200000000 ] - [ 0.0004007500000000, -0.0004830200000000, 0.0001236800000000 ] - [ -0.0001596600000000, 0.0002005700000000, 0.0005419100000000 ] - [ 0.0002461600000000, 0.0008974400000000, 0.0005336000000000 ] - [ -0.0001606500000000, 0.0002907200000000, 0.0000899600000000 ] - [ 0.0001562600000000, -0.0000856500000000, 0.0002813500000000 ] - [ 0.0005286800000000, -0.0000572200000000, 0.0000479000000000 ] - [ -0.0000821900000000, 0.0000161600000000, -0.0000551700000000 ] - [ -0.0004568800000000, 0.0000455900000000, 0.0000050500000000 ] - [ 0.0007168500000000, -0.0004393900000000, 0.0003116400000000 ] - [ 0.0004244200000000, -0.0005073100000000, 0.0001697400000000 ] - [ -0.0009755400000000, 0.0008637000000000, -0.0017397700000000 ] - [ -0.0100638400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011068500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013893000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001403900000000, -0.0008091700000000, -0.0000656600000000 ] - [ -0.0000087800000000, 0.0005561900000000, 0.0000662600000000 ] - [ 0.0001387500000000, 0.0000004900000000, -0.0000002300000000 ] - [ -0.0000087800000000, -0.0005561900000000, -0.0000662600000000 ] - [ 0.0001387500000000, -0.0000004900000000, 0.0000002300000000 ] - [ 0.0001403900000000, 0.0008091700000000, 0.0000656600000000 ] - [ -0.0005780500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001502200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004448500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000056300000000, -0.0003384100000000, 0.0000073600000000 ] - [ -0.0001421100000000, 0.0000840100000000, -0.0000078800000000 ] - [ 0.0001498800000000, 0.0000004900000000, -0.0000000800000000 ] - [ -0.0001421100000000, -0.0000840100000000, 0.0000078800000000 ] - [ 0.0001498800000000, -0.0000004900000000, 0.0000000800000000 ] - [ 0.0000056300000000, 0.0003384100000000, -0.0000073600000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0001694900000000, 0.0014858600000000 ] - [ -0.0002097500000000, -0.0001211000000000, 0.0016552600000000 ] - [ 0.0002097500000000, -0.0001211000000000, 0.0016552600000000 ] - [ 0.0000457800000000, 0.0000264300000000, 0.0015743100000000 ] - [ -0.0000457800000000, 0.0000264300000000, 0.0015743100000000 ] - [ 0.0000000000000000, 0.0002422000000000, 0.0016552600000000 ] - [ -0.0001467800000000, 0.0000847500000000, 0.0014858600000000 ] - [ 0.0000000000000000, -0.0000528600000000, 0.0015743100000000 ] - [ 0.0001467800000000, 0.0000847500000000, 0.0014858600000000 ] - [ 0.0000000000000000, 0.0003134000000000, 0.0008482100000000 ] - [ 0.0003900000000000, 0.0002251700000000, 0.0009566100000000 ] - [ -0.0003900000000000, 0.0002251700000000, 0.0009566100000000 ] - [ -0.0000713700000000, -0.0000412000000000, 0.0010670500000000 ] - [ 0.0000713700000000, -0.0000412000000000, 0.0010670500000000 ] - [ 0.0000000000000000, -0.0004503400000000, 0.0009566100000000 ] - [ 0.0002714100000000, -0.0001567000000000, 0.0008482100000000 ] - [ 0.0000000000000000, 0.0000824100000000, 0.0010670500000000 ] - [ -0.0002714100000000, -0.0001567000000000, 0.0008482100000000 ] - [ 0.0001174500000000, 0.0000678100000000, -0.0011663600000000 ] - [ 0.0000000000000000, -0.0001276600000000, -0.0010417600000000 ] - [ -0.0001174500000000, 0.0000678100000000, -0.0011663600000000 ] - [ 0.0000000000000000, 0.0002305300000000, -0.0010120200000000 ] - [ -0.0001105600000000, 0.0000638300000000, -0.0010417600000000 ] - [ 0.0001105600000000, 0.0000638300000000, -0.0010417600000000 ] - [ 0.0001996500000000, -0.0001152700000000, -0.0010120200000000 ] - [ -0.0001996500000000, -0.0001152700000000, -0.0010120200000000 ] - [ 0.0000000000000000, -0.0001356200000000, -0.0011663600000000 ] - [ -0.0003273300000000, -0.0001889800000000, -0.0018010600000000 ] - [ 0.0000000000000000, 0.0000085000000000, -0.0015541100000000 ] - [ 0.0003273300000000, -0.0001889800000000, -0.0018010600000000 ] - [ 0.0000000000000000, -0.0004605100000000, -0.0016918900000000 ] - [ 0.0000073600000000, -0.0000042500000000, -0.0015541100000000 ] - [ -0.0000073600000000, -0.0000042500000000, -0.0015541100000000 ] - [ -0.0003988100000000, 0.0002302500000000, -0.0016918900000000 ] - [ 0.0003988100000000, 0.0002302500000000, -0.0016918900000000 ] - [ 0.0000000000000000, 0.0003779700000000, -0.0018010600000000 ] - [ -0.0001214400000000, -0.0011493300000000, 0.0019297100000000 ] - [ -0.0007526100000000, -0.0004345200000000, 0.0002636400000000 ] - [ 0.0003585000000000, 0.0004453200000000, -0.0000833600000000 ] - [ -0.0000140400000000, -0.0000081100000000, 0.0000165900000000 ] - [ -0.0005395300000000, -0.0000843400000000, 0.0000704400000000 ] - [ 0.0005649100000000, 0.0000878100000000, -0.0000833600000000 ] - [ -0.0010560700000000, 0.0004695000000000, 0.0019297100000000 ] - [ -0.0003428100000000, -0.0004250700000000, 0.0000704400000000 ] - [ 0.0003217800000000, 0.0001857800000000, -0.0002853500000000 ] - [ -0.0014790700000000, 0.0011960600000000, 0.0019593600000000 ] - [ 0.0001435300000000, 0.0000828700000000, -0.0002299500000000 ] - [ 0.0002263100000000, 0.0003653100000000, 0.0000358400000000 ] - [ -0.0000132800000000, -0.0000076700000000, 0.0000140600000000 ] - [ -0.0004018900000000, -0.0000135000000000, -0.0000519700000000 ] - [ 0.0004295200000000, 0.0000133300000000, 0.0000358400000000 ] - [ 0.0002962900000000, -0.0018789400000000, 0.0019593600000000 ] - [ -0.0002126400000000, -0.0003412900000000, -0.0000519700000000 ] - [ -0.0005748500000000, -0.0003318900000000, 0.0002056000000000 ] - [ -0.0009346300000000, 0.0006798400000000, 0.0019297100000000 ] - [ 0.0000000000000000, 0.0000162200000000, 0.0000165900000000 ] - [ 0.0009346300000000, 0.0006798400000000, 0.0019297100000000 ] - [ 0.0000000000000000, -0.0003715600000000, -0.0002853500000000 ] - [ 0.0002064100000000, -0.0005331300000000, -0.0000833600000000 ] - [ -0.0002064100000000, -0.0005331300000000, -0.0000833600000000 ] - [ 0.0001967200000000, 0.0005094200000000, 0.0000704400000000 ] - [ -0.0001967200000000, 0.0005094200000000, 0.0000704400000000 ] - [ 0.0000000000000000, 0.0008690400000000, 0.0002636400000000 ] - [ 0.0017753600000000, 0.0006828800000000, 0.0019593600000000 ] - [ 0.0000000000000000, 0.0000153300000000, 0.0000140600000000 ] - [ -0.0017753600000000, 0.0006828800000000, 0.0019593600000000 ] - [ 0.0000000000000000, 0.0006637900000000, 0.0002056000000000 ] - [ 0.0002032100000000, -0.0003786400000000, 0.0000358400000000 ] - [ -0.0002032100000000, -0.0003786400000000, 0.0000358400000000 ] - [ 0.0001892500000000, 0.0003547900000000, -0.0000519700000000 ] - [ -0.0001892500000000, 0.0003547900000000, -0.0000519700000000 ] - [ 0.0000000000000000, -0.0001657400000000, -0.0002299500000000 ] - [ 0.0001214400000000, -0.0011493300000000, 0.0019297100000000 ] - [ -0.0003585000000000, 0.0004453200000000, -0.0000833600000000 ] - [ 0.0007526100000000, -0.0004345200000000, 0.0002636400000000 ] - [ 0.0005395300000000, -0.0000843400000000, 0.0000704400000000 ] - [ 0.0000140400000000, -0.0000081100000000, 0.0000165900000000 ] - [ -0.0005649100000000, 0.0000878100000000, -0.0000833600000000 ] - [ -0.0003217800000000, 0.0001857800000000, -0.0002853500000000 ] - [ 0.0003428100000000, -0.0004250700000000, 0.0000704400000000 ] - [ 0.0010560700000000, 0.0004695000000000, 0.0019297100000000 ] - [ 0.0014790700000000, 0.0011960600000000, 0.0019593600000000 ] - [ -0.0002263100000000, 0.0003653100000000, 0.0000358400000000 ] - [ -0.0001435300000000, 0.0000828700000000, -0.0002299500000000 ] - [ 0.0004018900000000, -0.0000135000000000, -0.0000519700000000 ] - [ 0.0000132800000000, -0.0000076700000000, 0.0000140600000000 ] - [ -0.0004295200000000, 0.0000133300000000, 0.0000358400000000 ] - [ 0.0005748500000000, -0.0003318900000000, 0.0002056000000000 ] - [ 0.0002126400000000, -0.0003412900000000, -0.0000519700000000 ] - [ -0.0002962900000000, -0.0018789400000000, 0.0019593600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0224643800000000 ] - [ -0.0001481200000000, 0.0000769300000000, -0.0005853200000000 ] - [ 0.0001481200000000, 0.0000769300000000, -0.0005853200000000 ] - [ 0.0000074400000000, -0.0001667400000000, -0.0005853200000000 ] - [ -0.0000074400000000, -0.0001667400000000, -0.0005853200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003093200000000 ] - [ -0.0001406800000000, 0.0000898200000000, -0.0005853200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003106700000000 ] - [ 0.0001406800000000, 0.0000898200000000, -0.0005853200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014167700000000 ] - [ -0.0001468600000000, -0.0000079100000000, 0.0005724400000000 ] - [ 0.0001468600000000, -0.0000079100000000, 0.0005724400000000 ] - [ 0.0000802800000000, -0.0001232300000000, 0.0005724400000000 ] - [ -0.0000802800000000, -0.0001232300000000, 0.0005724400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003348500000000 ] - [ -0.0000665800000000, 0.0001311300000000, 0.0005724400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003358200000000 ] - [ 0.0000665800000000, 0.0001311300000000, 0.0005724400000000 ]