# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cbf09205-7c5c-48f7-ba6d-e5b3877b12c0/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 Na2Hf2O5 / P4/mmm (123) / materials id 865500](https://mdr.nims.go.jp/datasets/90a64bf5-1f29-4d5a-a4ca-c50b5851e6bf) ## 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: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.950320490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.950320490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.984385650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252889220000000 ] mass: 178.490000 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747110780000000 ] mass: 178.490000 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200575750000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799424250000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200575750000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799424250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.253144017689562, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.253144017689562, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.125244451337342 ] # c*unit_cell: lattice: - [ 3.950320490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.950320490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.984385650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Hf # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252889220000000 ] mass: 178.490000 reduced_to: 3 - symbol: Hf # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747110780000000 ] mass: 178.490000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 9supercell: lattice: - [ 11.850961470000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.850961470000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.984385650000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 10 - symbol: Hf # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.252889220000000 ] mass: 178.490000 reduced_to: 19 - symbol: Hf # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: Hf # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.747110780000000 ] mass: 178.490000 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.200575750000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.799424250000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.200575750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.799424250000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.799424250000000 ] mass: 15.999400 reduced_to: 73born_effective_charge:- # 1 (Na) - [ 0.958397250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.958397250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.393522080000000 ]- # 2 (Na) - [ 1.165264490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.165264490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.083218500000000 ]- # 3 (Hf) - [ 5.795576620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.795576620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.314483950000000 ]- # 4 (Hf) - [ 5.795576620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.795576620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.314483950000000 ]- # 5 (O) - [ -1.579754540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.770909290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.345320410000000 ]- # 6 (O) - [ -1.579754540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.770909290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.345320410000000 ]- # 7 (O) - [ -1.013487300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.013487300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.724426830000000 ]- # 8 (O) - [ -4.770909290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.579754540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.345320410000000 ]- # 9 (O) - [ -4.770909290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.579754540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.345320410000000 ]dielectric_constant: - [ 4.115638000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.115638000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.385130160000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0298417400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019339800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019148300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005166700000000, -0.0000024900000000, 0.0000000000000000 ] - [ 0.0002084600000000, 0.0001714400000000, 0.0000000000000000 ] - [ 0.0002089200000000, -0.0001705400000000, 0.0000000000000000 ] - [ -0.0005166700000000, 0.0000024900000000, 0.0000000000000000 ] - [ 0.0002084600000000, -0.0001714400000000, 0.0000000000000000 ] - [ 0.0002089200000000, 0.0001705400000000, 0.0000000000000000 ] - [ -0.0018243300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008952500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008955000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005236600000000, -0.0000007800000000, 0.0000000000000000 ] - [ 0.0002689300000000, 0.0001725900000000, 0.0000000000000000 ] - [ 0.0002695600000000, -0.0001719600000000, 0.0000000000000000 ] - [ -0.0005236600000000, 0.0000007800000000, 0.0000000000000000 ] - [ 0.0002689300000000, -0.0001725900000000, 0.0000000000000000 ] - [ 0.0002695600000000, 0.0001719600000000, 0.0000000000000000 ] - [ 0.0002609600000000, 0.0078134200000000, 0.0085044200000000 ] - [ 0.0028930300000000, 0.0000007800000000, 0.0048456500000000 ] - [ 0.0002758900000000, -0.0077815900000000, 0.0012231000000000 ] - [ -0.0004489400000000, 0.0000000000000000, 0.0048484700000000 ] - [ 0.0008968800000000, 0.0000000000000000, 0.0048448800000000 ] - [ -0.0004494100000000, 0.0000000000000000, 0.0048454000000000 ] - [ 0.0002609600000000, -0.0078134200000000, 0.0085044200000000 ] - [ 0.0028930300000000, -0.0000007800000000, 0.0048456500000000 ] - [ 0.0002758900000000, 0.0077815900000000, 0.0012231000000000 ] - [ 0.0002609600000000, 0.0078134200000000, -0.0085044200000000 ] - [ 0.0028930300000000, 0.0000007800000000, -0.0048456500000000 ] - [ 0.0002758900000000, -0.0077815900000000, -0.0012231000000000 ] - [ -0.0004489400000000, 0.0000000000000000, -0.0048484700000000 ] - [ 0.0008968800000000, 0.0000000000000000, -0.0048448800000000 ] - [ -0.0004494100000000, 0.0000000000000000, -0.0048454000000000 ] - [ 0.0002609600000000, -0.0078134200000000, -0.0085044200000000 ] - [ 0.0028930300000000, -0.0000007800000000, -0.0048456500000000 ] - [ 0.0002758900000000, 0.0077815900000000, -0.0012231000000000 ] - [ 0.0009653200000000, 0.0000000000000000, -0.0058318600000000 ] - [ -0.0008336700000000, 0.0000000000000000, -0.0025680600000000 ] - [ 0.0008062600000000, 0.0000000000000000, 0.0008055300000000 ] - [ 0.0002978200000000, -0.0012880500000000, -0.0022946100000000 ] - [ -0.0005195700000000, -0.0000008200000000, -0.0025673900000000 ] - [ 0.0002946700000000, 0.0012859400000000, -0.0028400300000000 ] - [ 0.0002978200000000, 0.0012880500000000, -0.0022946100000000 ] - [ -0.0005195700000000, 0.0000008200000000, -0.0025673900000000 ] - [ 0.0002946700000000, -0.0012859400000000, -0.0028400300000000 ] - [ 0.0009653200000000, 0.0000000000000000, 0.0058318600000000 ] - [ -0.0008336700000000, 0.0000000000000000, 0.0025680600000000 ] - [ 0.0008062600000000, 0.0000000000000000, -0.0008055300000000 ] - [ 0.0002978200000000, -0.0012880500000000, 0.0022946100000000 ] - [ -0.0005195700000000, -0.0000008200000000, 0.0025673900000000 ] - [ 0.0002946700000000, 0.0012859400000000, 0.0028400300000000 ] - [ 0.0002978200000000, 0.0012880500000000, 0.0022946100000000 ] - [ -0.0005195700000000, 0.0000008200000000, 0.0025673900000000 ] - [ 0.0002946700000000, -0.0012859400000000, 0.0028400300000000 ] - [ 0.0003050200000000, -0.0009270800000000, 0.0000000000000000 ] - [ -0.0005285800000000, -0.0000000300000000, 0.0000000000000000 ] - [ 0.0003025100000000, 0.0009243300000000, 0.0000000000000000 ] - [ 0.0000910100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001809000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000902800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003050200000000, 0.0009270800000000, 0.0000000000000000 ] - [ -0.0005285800000000, 0.0000000300000000, 0.0000000000000000 ] - [ 0.0003025100000000, -0.0009243300000000, 0.0000000000000000 ] - [ 0.0063061800000000, -0.0000026900000000, -0.0025648600000000 ] - [ -0.0018856700000000, -0.0006543600000000, -0.0029382700000000 ] - [ -0.0018881600000000, 0.0006536500000000, -0.0022002300000000 ] - [ 0.0011408900000000, 0.0000000000000000, -0.0025673100000000 ] - [ -0.0005641800000000, 0.0000000000000000, -0.0026633700000000 ] - [ -0.0005648600000000, 0.0000000000000000, -0.0024697700000000 ] - [ 0.0063061800000000, 0.0000026900000000, -0.0025648600000000 ] - [ -0.0018856700000000, 0.0006543600000000, -0.0029382700000000 ] - [ -0.0018881600000000, -0.0006536500000000, -0.0022002300000000 ] - [ 0.0063061800000000, -0.0000026900000000, 0.0025648600000000 ] - [ -0.0018856700000000, -0.0006543600000000, 0.0029382700000000 ] - [ -0.0018881600000000, 0.0006536500000000, 0.0022002300000000 ] - [ 0.0011408900000000, 0.0000000000000000, 0.0025673100000000 ] - [ -0.0005641800000000, 0.0000000000000000, 0.0026633700000000 ] - [ -0.0005648600000000, 0.0000000000000000, 0.0024697700000000 ] - [ 0.0063061800000000, 0.0000026900000000, 0.0025648600000000 ] - [ -0.0018856700000000, 0.0006543600000000, 0.0029382700000000 ] - [ -0.0018881600000000, -0.0006536500000000, 0.0022002300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0226528600000000 ] - [ -0.0000017100000000, 0.0000000000000000, -0.0010809300000000 ] - [ 0.0000017100000000, 0.0000000000000000, -0.0010809300000000 ] - [ 0.0000000000000000, -0.0000017100000000, -0.0010809300000000 ] - [ 0.0000000600000000, 0.0000000600000000, -0.0004367400000000 ] - [ -0.0000000600000000, 0.0000000600000000, -0.0004367400000000 ] - [ 0.0000000000000000, 0.0000017100000000, -0.0010809300000000 ] - [ 0.0000000600000000, -0.0000000600000000, -0.0004367400000000 ] - [ -0.0000000600000000, -0.0000000600000000, -0.0004367400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039733400000000 ] - [ -0.0000002700000000, 0.0000000000000000, 0.0008260000000000 ] - [ 0.0000002700000000, 0.0000000000000000, 0.0008260000000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0008260000000000 ] - [ 0.0000001600000000, 0.0000001600000000, 0.0003259600000000 ] - [ -0.0000001600000000, 0.0000001600000000, 0.0003259600000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0008260000000000 ] - [ 0.0000001600000000, -0.0000001600000000, 0.0003259600000000 ] - [ -0.0000001600000000, -0.0000001600000000, 0.0003259600000000 ] - [ 0.0062161500000000, 0.0062161500000000, 0.0084221200000000 ] - [ 0.0000000000000000, 0.0002127400000000, 0.0053516400000000 ] - [ -0.0062161500000000, 0.0062161500000000, 0.0084221200000000 ] - [ 0.0002127400000000, 0.0000000000000000, 0.0053516400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0051325500000000 ] - [ -0.0002127400000000, 0.0000000000000000, 0.0053516400000000 ] - [ 0.0062161500000000, -0.0062161500000000, 0.0084221200000000 ] - [ 0.0000000000000000, -0.0002127400000000, 0.0053516400000000 ] - [ -0.0062161500000000, -0.0062161500000000, 0.0084221200000000 ] - [ -0.0061894500000000, -0.0061894500000000, -0.0012966600000000 ] - [ 0.0000000000000000, -0.0002123400000000, -0.0043684900000000 ] - [ 0.0061894500000000, -0.0061894500000000, -0.0012966600000000 ] - [ -0.0002123400000000, 0.0000000000000000, -0.0043684900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045850600000000 ] - [ 0.0002123400000000, 0.0000000000000000, -0.0043684900000000 ] - [ -0.0061894500000000, 0.0061894500000000, -0.0012966600000000 ] - [ 0.0000000000000000, 0.0002123400000000, -0.0043684900000000 ] - [ 0.0061894500000000, 0.0061894500000000, -0.0012966600000000 ] - [ -0.0018992100000000, 0.0000000000000000, -0.0022738300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024800000000000 ] - [ 0.0018992100000000, 0.0000000000000000, -0.0022738300000000 ] - [ -0.0005807000000000, -0.0016542200000000, -0.0021626100000000 ] - [ 0.0000000000000000, -0.0003411200000000, -0.0024918000000000 ] - [ 0.0005807000000000, -0.0016542200000000, -0.0021626100000000 ] - [ -0.0005807000000000, 0.0016542200000000, -0.0021626100000000 ] - [ 0.0000000000000000, 0.0003411200000000, -0.0024918000000000 ] - [ 0.0005807000000000, 0.0016542200000000, -0.0021626100000000 ] - [ 0.0019702700000000, 0.0000000000000000, 0.0027742200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026600900000000 ] - [ -0.0019702700000000, 0.0000000000000000, 0.0027742200000000 ] - [ 0.0005810800000000, 0.0016540900000000, 0.0029777100000000 ] - [ 0.0000000000000000, 0.0003426400000000, 0.0026482100000000 ] - [ -0.0005810800000000, 0.0016540900000000, 0.0029777100000000 ] - [ 0.0005810800000000, -0.0016540900000000, 0.0029777100000000 ] - [ 0.0000000000000000, -0.0003426400000000, 0.0026482100000000 ] - [ -0.0005810800000000, -0.0016540900000000, 0.0029777100000000 ] - [ -0.0000005200000000, -0.0000005200000000, -0.0042386500000000 ] - [ 0.0000000000000000, 0.0000003100000000, -0.0011893900000000 ] - [ 0.0000005200000000, -0.0000005200000000, -0.0042386500000000 ] - [ 0.0000003100000000, 0.0000000000000000, -0.0011893900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006356600000000 ] - [ -0.0000003100000000, 0.0000000000000000, -0.0011893900000000 ] - [ -0.0000005200000000, 0.0000005200000000, -0.0042386500000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0011893900000000 ] - [ 0.0000005200000000, 0.0000005200000000, -0.0042386500000000 ] - [ 0.0000000000000000, -0.0018992100000000, -0.0022738300000000 ] - [ -0.0016542200000000, -0.0005807000000000, -0.0021626100000000 ] - [ 0.0016542200000000, -0.0005807000000000, -0.0021626100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024800000000000 ] - [ -0.0003411200000000, 0.0000000000000000, -0.0024918000000000 ] - [ 0.0003411200000000, 0.0000000000000000, -0.0024918000000000 ] - [ 0.0000000000000000, 0.0018992100000000, -0.0022738300000000 ] - [ -0.0016542200000000, 0.0005807000000000, -0.0021626100000000 ] - [ 0.0016542200000000, 0.0005807000000000, -0.0021626100000000 ] - [ 0.0000000000000000, 0.0019702700000000, 0.0027742200000000 ] - [ 0.0016540900000000, 0.0005810800000000, 0.0029777100000000 ] - [ -0.0016540900000000, 0.0005810800000000, 0.0029777100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026600900000000 ] - [ 0.0003426400000000, 0.0000000000000000, 0.0026482100000000 ] - [ -0.0003426400000000, 0.0000000000000000, 0.0026482100000000 ] - [ 0.0000000000000000, -0.0019702700000000, 0.0027742200000000 ] - [ 0.0016540900000000, -0.0005810800000000, 0.0029777100000000 ] - [ -0.0016540900000000, -0.0005810800000000, 0.0029777100000000 ]- atom: 10 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018244200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008954500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008950400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005241600000000, -0.0000015700000000, 0.0000000000000000 ] - [ 0.0002693400000000, 0.0001724800000000, 0.0000000000000000 ] - [ 0.0002695500000000, -0.0001719600000000, 0.0000000000000000 ] - [ -0.0005241600000000, 0.0000015700000000, 0.0000000000000000 ] - [ 0.0002693400000000, -0.0001724800000000, 0.0000000000000000 ] - [ 0.0002695500000000, 0.0001719600000000, 0.0000000000000000 ] - [ -0.0126691400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023135000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022915500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011829200000000, -0.0000029600000000, 0.0000000000000000 ] - [ 0.0005794700000000, 0.0003990900000000, 0.0000000000000000 ] - [ 0.0005799100000000, -0.0003983000000000, 0.0000000000000000 ] - [ -0.0011829200000000, 0.0000029600000000, 0.0000000000000000 ] - [ 0.0005794700000000, -0.0003990900000000, 0.0000000000000000 ] - [ 0.0005799100000000, 0.0003983000000000, 0.0000000000000000 ] - [ 0.0005975400000000, 0.0067552000000000, -0.0013249200000000 ] - [ 0.0033291300000000, 0.0000014600000000, 0.0048468800000000 ] - [ 0.0006112100000000, -0.0067221400000000, 0.0109863700000000 ] - [ -0.0006249500000000, 0.0000000000000000, 0.0047432500000000 ] - [ 0.0012474000000000, 0.0000000000000000, 0.0048482200000000 ] - [ -0.0006233400000000, 0.0000000000000000, 0.0049524200000000 ] - [ 0.0005975400000000, -0.0067552000000000, -0.0013249200000000 ] - [ 0.0033291300000000, -0.0000014600000000, 0.0048468800000000 ] - [ 0.0006112100000000, 0.0067221400000000, 0.0109863700000000 ] - [ 0.0005975400000000, 0.0067552000000000, 0.0013249200000000 ] - [ 0.0033291300000000, 0.0000014600000000, -0.0048468800000000 ] - [ 0.0006112100000000, -0.0067221400000000, -0.0109863700000000 ] - [ -0.0006249500000000, 0.0000000000000000, -0.0047432500000000 ] - [ 0.0012474000000000, 0.0000000000000000, -0.0048482200000000 ] - [ -0.0006233400000000, 0.0000000000000000, -0.0049524200000000 ] - [ 0.0005975400000000, -0.0067552000000000, 0.0013249200000000 ] - [ 0.0033291300000000, -0.0000014600000000, -0.0048468800000000 ] - [ 0.0006112100000000, 0.0067221400000000, -0.0109863700000000 ] - [ -0.0010545500000000, 0.0000000000000000, 0.0007043700000000 ] - [ -0.0009135000000000, 0.0000000000000000, -0.0025665700000000 ] - [ -0.0010703000000000, 0.0000000000000000, -0.0058149000000000 ] - [ 0.0003383900000000, -0.0013424700000000, -0.0020176200000000 ] - [ -0.0006115400000000, 0.0000008000000000, -0.0025655700000000 ] - [ 0.0003364000000000, 0.0013412100000000, -0.0031148800000000 ] - [ 0.0003383900000000, 0.0013424700000000, -0.0020176200000000 ] - [ -0.0006115400000000, -0.0000008000000000, -0.0025655700000000 ] - [ 0.0003364000000000, -0.0013412100000000, -0.0031148800000000 ] - [ -0.0010545500000000, 0.0000000000000000, -0.0007043700000000 ] - [ -0.0009135000000000, 0.0000000000000000, 0.0025665700000000 ] - [ -0.0010703000000000, 0.0000000000000000, 0.0058149000000000 ] - [ 0.0003383900000000, -0.0013424700000000, 0.0020176200000000 ] - [ -0.0006115400000000, 0.0000008000000000, 0.0025655700000000 ] - [ 0.0003364000000000, 0.0013412100000000, 0.0031148800000000 ] - [ 0.0003383900000000, 0.0013424700000000, 0.0020176200000000 ] - [ -0.0006115400000000, -0.0000008000000000, 0.0025655700000000 ] - [ 0.0003364000000000, -0.0013412100000000, 0.0031148800000000 ] - [ -0.0015369600000000, -0.0040481800000000, 0.0000000000000000 ] - [ -0.0007396800000000, -0.0000002100000000, 0.0000000000000000 ] - [ -0.0015851500000000, 0.0040550000000000, 0.0000000000000000 ] - [ 0.0001419900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002806300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001422900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015369600000000, 0.0040481800000000, 0.0000000000000000 ] - [ -0.0007396800000000, 0.0000002100000000, 0.0000000000000000 ] - [ -0.0015851500000000, -0.0040550000000000, 0.0000000000000000 ] - [ 0.0052563300000000, 0.0000060800000000, -0.0025747000000000 ] - [ -0.0021926300000000, -0.0004222600000000, -0.0026193300000000 ] - [ -0.0021940900000000, 0.0004213100000000, -0.0025111400000000 ] - [ 0.0015316200000000, 0.0000000000000000, -0.0025652500000000 ] - [ -0.0007575900000000, 0.0000000000000000, -0.0026754100000000 ] - [ -0.0007584800000000, 0.0000000000000000, -0.0024563500000000 ] - [ 0.0052563300000000, -0.0000060800000000, -0.0025747000000000 ] - [ -0.0021926300000000, 0.0004222600000000, -0.0026193300000000 ] - [ -0.0021940900000000, -0.0004213100000000, -0.0025111400000000 ] - [ 0.0052563300000000, 0.0000060800000000, 0.0025747000000000 ] - [ -0.0021926300000000, -0.0004222600000000, 0.0026193300000000 ] - [ -0.0021940900000000, 0.0004213100000000, 0.0025111400000000 ] - [ 0.0015316200000000, 0.0000000000000000, 0.0025652500000000 ] - [ -0.0007575900000000, 0.0000000000000000, 0.0026754100000000 ] - [ -0.0007584800000000, 0.0000000000000000, 0.0024563500000000 ] - [ 0.0052563300000000, -0.0000060800000000, 0.0025747000000000 ] - [ -0.0021926300000000, 0.0004222600000000, 0.0026193300000000 ] - [ -0.0021940900000000, -0.0004213100000000, 0.0025111400000000 ]- atom: 10 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0039731400000000 ] - [ 0.0000007200000000, 0.0000000000000000, 0.0008257600000000 ] - [ -0.0000007200000000, 0.0000000000000000, 0.0008257600000000 ] - [ 0.0000000000000000, 0.0000007200000000, 0.0008257600000000 ] - [ -0.0000000900000000, -0.0000000900000000, 0.0003259000000000 ] - [ 0.0000000900000000, -0.0000000900000000, 0.0003259000000000 ] - [ 0.0000000000000000, -0.0000007200000000, 0.0008257600000000 ] - [ -0.0000000900000000, 0.0000000900000000, 0.0003259000000000 ] - [ 0.0000000900000000, 0.0000000900000000, 0.0003259000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027873600000000 ] - [ -0.0000032900000000, 0.0000000000000000, -0.0006734700000000 ] - [ 0.0000032900000000, 0.0000000000000000, -0.0006734700000000 ] - [ 0.0000000000000000, -0.0000032900000000, -0.0006734700000000 ] - [ -0.0000008700000000, -0.0000008700000000, -0.0002375200000000 ] - [ 0.0000008700000000, -0.0000008700000000, -0.0002375200000000 ] - [ 0.0000000000000000, 0.0000032900000000, -0.0006734700000000 ] - [ -0.0000008700000000, 0.0000008700000000, -0.0002375200000000 ] - [ 0.0000008700000000, 0.0000008700000000, -0.0002375200000000 ] - [ -0.0064855500000000, -0.0064855500000000, 0.0056032400000000 ] - [ 0.0000000000000000, -0.0001648200000000, 0.0045039300000000 ] - [ 0.0064855500000000, -0.0064855500000000, 0.0056032400000000 ] - [ -0.0001648200000000, 0.0000000000000000, 0.0045039300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046499600000000 ] - [ 0.0001648200000000, 0.0000000000000000, 0.0045039300000000 ] - [ -0.0064855500000000, 0.0064855500000000, 0.0056032400000000 ] - [ 0.0000000000000000, 0.0001648200000000, 0.0045039300000000 ] - [ 0.0064855500000000, 0.0064855500000000, 0.0056032400000000 ] - [ 0.0065270400000000, 0.0065270400000000, -0.0041367000000000 ] - [ 0.0000000000000000, 0.0001659300000000, -0.0052138000000000 ] - [ -0.0065270400000000, 0.0065270400000000, -0.0041367000000000 ] - [ 0.0001659300000000, 0.0000000000000000, -0.0052138000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050682400000000 ] - [ -0.0001659300000000, 0.0000000000000000, -0.0052138000000000 ] - [ 0.0065270400000000, -0.0065270400000000, -0.0041367000000000 ] - [ 0.0000000000000000, -0.0001659300000000, -0.0052138000000000 ] - [ -0.0065270400000000, -0.0065270400000000, -0.0041367000000000 ] - [ 0.0033707700000000, 0.0000000000000000, -0.0056174500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026363900000000 ] - [ -0.0033707700000000, 0.0000000000000000, -0.0056174500000000 ] - [ 0.0004388100000000, 0.0012165300000000, -0.0027918300000000 ] - [ 0.0000000000000000, 0.0002569100000000, -0.0026346000000000 ] - [ -0.0004388100000000, 0.0012165300000000, -0.0027918300000000 ] - [ 0.0004388100000000, -0.0012165300000000, -0.0027918300000000 ] - [ 0.0000000000000000, -0.0002569100000000, -0.0026346000000000 ] - [ -0.0004388100000000, -0.0012165300000000, -0.0027918300000000 ] - [ -0.0033917200000000, 0.0000000000000000, -0.0004722900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025037400000000 ] - [ 0.0033917200000000, 0.0000000000000000, -0.0004722900000000 ] - [ -0.0004408000000000, -0.0012190800000000, 0.0023488100000000 ] - [ 0.0000000000000000, -0.0002581000000000, 0.0025043500000000 ] - [ 0.0004408000000000, -0.0012190800000000, 0.0023488100000000 ] - [ -0.0004408000000000, 0.0012190800000000, 0.0023488100000000 ] - [ 0.0000000000000000, 0.0002581000000000, 0.0025043500000000 ] - [ 0.0004408000000000, 0.0012190800000000, 0.0023488100000000 ] - [ 0.0000089800000000, 0.0000089800000000, 0.0049723600000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0008910500000000 ] - [ -0.0000089800000000, 0.0000089800000000, 0.0049723600000000 ] - [ -0.0000000400000000, 0.0000000000000000, 0.0008910500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004789200000000 ] - [ 0.0000000400000000, 0.0000000000000000, 0.0008910500000000 ] - [ 0.0000089800000000, -0.0000089800000000, 0.0049723600000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0008910500000000 ] - [ -0.0000089800000000, -0.0000089800000000, 0.0049723600000000 ] - [ 0.0000000000000000, 0.0033707700000000, -0.0056174500000000 ] - [ 0.0012165300000000, 0.0004388100000000, -0.0027918300000000 ] - [ -0.0012165300000000, 0.0004388100000000, -0.0027918300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026363900000000 ] - [ 0.0002569100000000, 0.0000000000000000, -0.0026346000000000 ] - [ -0.0002569100000000, 0.0000000000000000, -0.0026346000000000 ] - [ 0.0000000000000000, -0.0033707700000000, -0.0056174500000000 ] - [ 0.0012165300000000, -0.0004388100000000, -0.0027918300000000 ] - [ -0.0012165300000000, -0.0004388100000000, -0.0027918300000000 ] - [ 0.0000000000000000, -0.0033917200000000, -0.0004722900000000 ] - [ -0.0012190800000000, -0.0004408000000000, 0.0023488100000000 ] - [ 0.0012190800000000, -0.0004408000000000, 0.0023488100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025037400000000 ] - [ -0.0002581000000000, 0.0000000000000000, 0.0025043500000000 ] - [ 0.0002581000000000, 0.0000000000000000, 0.0025043500000000 ] - [ 0.0000000000000000, 0.0033917200000000, -0.0004722900000000 ] - [ -0.0012190800000000, 0.0004408000000000, 0.0023488100000000 ] - [ 0.0012190800000000, 0.0004408000000000, 0.0023488100000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002755200000000, 0.0077681400000000, 0.0061715800000000 ] - [ 0.0002601800000000, -0.0078295600000000, -0.0062332700000000 ] - [ 0.0028943000000000, -0.0000018600000000, -0.0000056000000000 ] - [ 0.0002755200000000, -0.0077681400000000, 0.0061715800000000 ] - [ 0.0002601800000000, 0.0078295600000000, -0.0062332700000000 ] - [ 0.0028943000000000, 0.0000018600000000, -0.0000056000000000 ] - [ -0.0004477300000000, 0.0000000000000000, 0.0002114200000000 ] - [ -0.0004503400000000, 0.0000000000000000, -0.0002134000000000 ] - [ 0.0008969900000000, 0.0000000000000000, -0.0000011000000000 ] - [ 0.0006191500000000, 0.0067152200000000, -0.0064750900000000 ] - [ 0.0005876700000000, -0.0067637200000000, 0.0065374100000000 ] - [ 0.0033312100000000, -0.0000034000000000, 0.0000031000000000 ] - [ 0.0006191500000000, -0.0067152200000000, -0.0064750900000000 ] - [ 0.0005876700000000, 0.0067637200000000, 0.0065374100000000 ] - [ 0.0033312100000000, 0.0000034000000000, 0.0000031000000000 ] - [ -0.0006202900000000, 0.0000000000000000, -0.0001646800000000 ] - [ -0.0006276300000000, 0.0000000000000000, 0.0001655000000000 ] - [ 0.0012478500000000, 0.0000000000000000, 0.0000010400000000 ] - [ -0.2831195100000000, 0.0000000000000000, 0.0063990900000000 ] - [ 0.0682986300000000, 0.0000000000000000, 0.0121419100000000 ] - [ 0.0678600900000000, 0.0000000000000000, -0.0024240100000000 ] - [ -0.0078850500000000, -0.0000653700000000, 0.0048473400000000 ] - [ 0.0037830500000000, 0.0096289500000000, 0.0055405900000000 ] - [ 0.0038189300000000, -0.0095748400000000, 0.0041632300000000 ] - [ -0.0078850500000000, 0.0000653700000000, 0.0048473400000000 ] - [ 0.0037830500000000, -0.0096289500000000, 0.0055405900000000 ] - [ 0.0038189300000000, 0.0095748400000000, 0.0041632300000000 ] - [ -0.0168358900000000, 0.0000000000000000, -0.0049031600000000 ] - [ 0.0091757800000000, 0.0000000000000000, -0.0011660300000000 ] - [ 0.0092071300000000, 0.0000000000000000, -0.0084889100000000 ] - [ -0.0042668400000000, -0.0000239700000000, -0.0048519200000000 ] - [ 0.0021168400000000, 0.0029027000000000, -0.0042685600000000 ] - [ 0.0021382000000000, -0.0028944800000000, -0.0054261900000000 ] - [ -0.0042668400000000, 0.0000239700000000, -0.0048519200000000 ] - [ 0.0021168400000000, -0.0029027000000000, -0.0042685600000000 ] - [ 0.0021382000000000, 0.0028944800000000, -0.0054261900000000 ] - [ 0.0170372500000000, 0.0004325200000000, -0.0024668600000000 ] - [ -0.0092695100000000, 0.0144815800000000, -0.0025291000000000 ] - [ -0.0092230400000000, -0.0144221000000000, -0.0025910600000000 ] - [ 0.0170372500000000, -0.0004325200000000, -0.0024668600000000 ] - [ -0.0092695100000000, -0.0144815800000000, -0.0025291000000000 ] - [ -0.0092230400000000, 0.0144221000000000, -0.0025910600000000 ] - [ 0.0021654800000000, 0.0000000000000000, -0.0025614700000000 ] - [ -0.0011138300000000, 0.0000000000000000, -0.0013540000000000 ] - [ -0.0011273000000000, 0.0000000000000000, -0.0037661800000000 ] - [ 0.0033404900000000, -0.0000355500000000, 0.0025656800000000 ] - [ -0.0015988200000000, 0.0027497300000000, 0.0033560200000000 ] - [ -0.0016058200000000, -0.0027474700000000, 0.0017710700000000 ] - [ 0.0033404900000000, 0.0000355500000000, 0.0025656800000000 ] - [ -0.0015988200000000, -0.0027497300000000, 0.0033560200000000 ] - [ -0.0016058200000000, 0.0027474700000000, 0.0017710700000000 ] - [ 0.0011019800000000, 0.0000000000000000, 0.0025679300000000 ] - [ -0.0005472700000000, 0.0000000000000000, 0.0021652900000000 ] - [ -0.0005527700000000, 0.0000000000000000, 0.0029604300000000 ] - [ 0.0268095600000000, 0.0000000000000000, -0.0001217100000000 ] - [ -0.0058099400000000, 0.0000000000000000, -0.0114014000000000 ] - [ -0.0057689700000000, 0.0000000000000000, 0.0113667700000000 ] - [ 0.0013110300000000, 0.0000103200000000, -0.0000012000000000 ] - [ -0.0006270800000000, -0.0010374400000000, -0.0014567300000000 ] - [ -0.0006316800000000, 0.0010328600000000, 0.0014480500000000 ] - [ 0.0013110300000000, -0.0000103200000000, -0.0000012000000000 ] - [ -0.0006270800000000, 0.0010374400000000, -0.0014567300000000 ] - [ -0.0006316800000000, -0.0010328600000000, 0.0014480500000000 ] - [ 0.0722465600000000, 0.0000000000000000, 0.0188240600000000 ] - [ 0.0793736500000000, 0.0000000000000000, -0.0256079900000000 ] - [ -0.0321809200000000, 0.0000000000000000, -0.0025664100000000 ] - [ 0.0039312500000000, 0.0014712700000000, -0.0019758100000000 ] - [ 0.0039936400000000, -0.0014531000000000, -0.0031505300000000 ] - [ -0.0080870200000000, -0.0000063600000000, -0.0025646900000000 ] - [ 0.0039312500000000, -0.0014712700000000, -0.0019758100000000 ] - [ 0.0039936400000000, 0.0014531000000000, -0.0031505300000000 ] - [ -0.0080870200000000, 0.0000063600000000, -0.0025646900000000 ] - [ 0.0039639200000000, 0.0000000000000000, -0.0052005300000000 ] - [ 0.0040539300000000, 0.0000000000000000, 0.0103790100000000 ] - [ -0.0096797500000000, 0.0000000000000000, 0.0025634600000000 ] - [ 0.0019560300000000, 0.0006262600000000, 0.0018932900000000 ] - [ 0.0019848200000000, -0.0006219700000000, 0.0032318000000000 ] - [ -0.0039443800000000, -0.0000006300000000, 0.0025649800000000 ] - [ 0.0019560300000000, -0.0006262600000000, 0.0018932900000000 ] - [ 0.0019848200000000, 0.0006219700000000, 0.0032318000000000 ] - [ -0.0039443800000000, 0.0000006300000000, 0.0025649800000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0036227100000000, 0.0036227100000000, 0.0035825400000000 ] - [ -0.0036227100000000, 0.0036227100000000, 0.0035825400000000 ] - [ 0.0000000000000000, 0.0000015100000000, 0.0005005900000000 ] - [ 0.0036227100000000, -0.0036227100000000, 0.0035825400000000 ] - [ -0.0036227100000000, -0.0036227100000000, 0.0035825400000000 ] - [ 0.0000000000000000, -0.0000015100000000, 0.0005005900000000 ] - [ 0.0000015100000000, 0.0000000000000000, 0.0005005900000000 ] - [ -0.0000015100000000, 0.0000000000000000, 0.0005005900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002788700000000 ] - [ -0.0061911400000000, -0.0061911400000000, 0.0007186000000000 ] - [ 0.0061911400000000, -0.0061911400000000, 0.0007186000000000 ] - [ 0.0000000000000000, -0.0001036800000000, -0.0003600500000000 ] - [ -0.0061911400000000, 0.0061911400000000, 0.0007186000000000 ] - [ 0.0061911400000000, 0.0061911400000000, 0.0007186000000000 ] - [ 0.0000000000000000, 0.0001036800000000, -0.0003600500000000 ] - [ -0.0001036800000000, 0.0000000000000000, -0.0003600500000000 ] - [ 0.0001036800000000, 0.0000000000000000, -0.0003600500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002110300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2996044600000000 ] - [ -0.0073173400000000, 0.0000000000000000, 0.0022493500000000 ] - [ 0.0073173400000000, 0.0000000000000000, 0.0022493500000000 ] - [ 0.0000000000000000, -0.0073173400000000, 0.0022493500000000 ] - [ -0.0006961900000000, -0.0006961900000000, 0.0040510200000000 ] - [ 0.0006961900000000, -0.0006961900000000, 0.0040510200000000 ] - [ 0.0000000000000000, 0.0073173400000000, 0.0022493500000000 ] - [ -0.0006961900000000, 0.0006961900000000, 0.0040510200000000 ] - [ 0.0006961900000000, 0.0006961900000000, 0.0040510200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0573437700000000 ] - [ 0.0037267900000000, 0.0000000000000000, -0.0047437600000000 ] - [ -0.0037267900000000, 0.0000000000000000, -0.0047437600000000 ] - [ 0.0000000000000000, 0.0037267900000000, -0.0047437600000000 ] - [ 0.0005904400000000, 0.0005904400000000, -0.0049940800000000 ] - [ -0.0005904400000000, 0.0005904400000000, -0.0049940800000000 ] - [ 0.0000000000000000, -0.0037267900000000, -0.0047437600000000 ] - [ 0.0005904400000000, -0.0005904400000000, -0.0049940800000000 ] - [ -0.0005904400000000, -0.0005904400000000, -0.0049940800000000 ] - [ 0.0000000000000000, 0.0273818400000000, 0.0252544100000000 ] - [ 0.0009953100000000, -0.0014666100000000, -0.0026350600000000 ] - [ -0.0009953100000000, -0.0014666100000000, -0.0026350600000000 ] - [ 0.0000000000000000, -0.0273818400000000, 0.0252544100000000 ] - [ 0.0009953100000000, 0.0014666100000000, -0.0026350600000000 ] - [ -0.0009953100000000, 0.0014666100000000, -0.0026350600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029553500000000 ] - [ 0.0002520000000000, 0.0000000000000000, -0.0026727300000000 ] - [ -0.0002520000000000, 0.0000000000000000, -0.0026727300000000 ] - [ 0.0000000000000000, 0.0068500000000000, -0.0060115400000000 ] - [ -0.0004629300000000, 0.0008191900000000, 0.0021843600000000 ] - [ 0.0004629300000000, 0.0008191900000000, 0.0021843600000000 ] - [ 0.0000000000000000, -0.0068500000000000, -0.0060115400000000 ] - [ -0.0004629300000000, -0.0008191900000000, 0.0021843600000000 ] - [ 0.0004629300000000, -0.0008191900000000, 0.0021843600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020045300000000 ] - [ -0.0001553300000000, 0.0000000000000000, 0.0023999000000000 ] - [ 0.0001553300000000, 0.0000000000000000, 0.0023999000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1514575600000000 ] - [ -0.0005241700000000, 0.0000000000000000, 0.0030422000000000 ] - [ 0.0005241700000000, 0.0000000000000000, 0.0030422000000000 ] - [ 0.0000000000000000, -0.0005241700000000, 0.0030422000000000 ] - [ -0.0001643900000000, -0.0001643900000000, 0.0010442000000000 ] - [ 0.0001643900000000, -0.0001643900000000, 0.0010442000000000 ] - [ 0.0000000000000000, 0.0005241700000000, 0.0030422000000000 ] - [ -0.0001643900000000, 0.0001643900000000, 0.0010442000000000 ] - [ 0.0001643900000000, 0.0001643900000000, 0.0010442000000000 ] - [ 0.0273818400000000, 0.0000000000000000, 0.0252544100000000 ] - [ -0.0273818400000000, 0.0000000000000000, 0.0252544100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029553500000000 ] - [ -0.0014666100000000, 0.0009953100000000, -0.0026350600000000 ] - [ 0.0014666100000000, 0.0009953100000000, -0.0026350600000000 ] - [ 0.0000000000000000, 0.0002520000000000, -0.0026727300000000 ] - [ -0.0014666100000000, -0.0009953100000000, -0.0026350600000000 ] - [ 0.0014666100000000, -0.0009953100000000, -0.0026350600000000 ] - [ 0.0000000000000000, -0.0002520000000000, -0.0026727300000000 ] - [ 0.0068500000000000, 0.0000000000000000, -0.0060115400000000 ] - [ -0.0068500000000000, 0.0000000000000000, -0.0060115400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020045300000000 ] - [ 0.0008191900000000, -0.0004629300000000, 0.0021843600000000 ] - [ -0.0008191900000000, -0.0004629300000000, 0.0021843600000000 ] - [ 0.0000000000000000, -0.0001553300000000, 0.0023999000000000 ] - [ 0.0008191900000000, 0.0004629300000000, 0.0021843600000000 ] - [ -0.0008191900000000, 0.0004629300000000, 0.0021843600000000 ] - [ 0.0000000000000000, 0.0001553300000000, 0.0023999000000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0036593900000000, -0.0036593900000000, -0.0035453000000000 ] - [ 0.0036593900000000, -0.0036593900000000, -0.0035453000000000 ] - [ 0.0000000000000000, -0.0000010000000000, -0.0004849400000000 ] - [ -0.0036593900000000, 0.0036593900000000, -0.0035453000000000 ] - [ 0.0036593900000000, 0.0036593900000000, -0.0035453000000000 ] - [ 0.0000000000000000, 0.0000010000000000, -0.0004849400000000 ] - [ -0.0000010000000000, 0.0000000000000000, -0.0004849400000000 ] - [ 0.0000010000000000, 0.0000000000000000, -0.0004849400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002697700000000 ] - [ 0.0061206800000000, 0.0061206800000000, -0.0007498400000000 ] - [ -0.0061206800000000, 0.0061206800000000, -0.0007498400000000 ] - [ 0.0000000000000000, 0.0001038400000000, 0.0003481000000000 ] - [ 0.0061206800000000, -0.0061206800000000, -0.0007498400000000 ] - [ -0.0061206800000000, -0.0061206800000000, -0.0007498400000000 ] - [ 0.0000000000000000, -0.0001038400000000, 0.0003481000000000 ] - [ 0.0001038400000000, 0.0000000000000000, 0.0003481000000000 ] - [ -0.0001038400000000, 0.0000000000000000, 0.0003481000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002051600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2962836200000000 ] - [ 0.0072480600000000, 0.0000000000000000, 0.0075125900000000 ] - [ -0.0072480600000000, 0.0000000000000000, 0.0075125900000000 ] - [ 0.0000000000000000, 0.0072480600000000, 0.0075125900000000 ] - [ 0.0006793800000000, 0.0006793800000000, 0.0056385800000000 ] - [ -0.0006793800000000, 0.0006793800000000, 0.0056385800000000 ] - [ 0.0000000000000000, -0.0072480600000000, 0.0075125900000000 ] - [ 0.0006793800000000, -0.0006793800000000, 0.0056385800000000 ] - [ -0.0006793800000000, -0.0006793800000000, 0.0056385800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0667031200000000 ] - [ -0.0035957400000000, 0.0000000000000000, -0.0049843600000000 ] - [ 0.0035957400000000, 0.0000000000000000, -0.0049843600000000 ] - [ 0.0000000000000000, -0.0035957400000000, -0.0049843600000000 ] - [ -0.0005691800000000, -0.0005691800000000, -0.0047224800000000 ] - [ 0.0005691800000000, -0.0005691800000000, -0.0047224800000000 ] - [ 0.0000000000000000, 0.0035957400000000, -0.0049843600000000 ] - [ -0.0005691800000000, 0.0005691800000000, -0.0047224800000000 ] - [ 0.0005691800000000, 0.0005691800000000, -0.0047224800000000 ] - [ 0.0000000000000000, -0.0274736400000000, -0.0297383400000000 ] - [ -0.0009801800000000, 0.0014279500000000, -0.0025123600000000 ] - [ 0.0009801800000000, 0.0014279500000000, -0.0025123600000000 ] - [ 0.0000000000000000, 0.0274736400000000, -0.0297383400000000 ] - [ -0.0009801800000000, -0.0014279500000000, -0.0025123600000000 ] - [ 0.0009801800000000, -0.0014279500000000, -0.0025123600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022398700000000 ] - [ -0.0002468600000000, 0.0000000000000000, -0.0024642500000000 ] - [ 0.0002468600000000, 0.0000000000000000, -0.0024642500000000 ] - [ 0.0000000000000000, -0.0067132000000000, 0.0111489800000000 ] - [ 0.0004443700000000, -0.0007878000000000, 0.0029465600000000 ] - [ -0.0004443700000000, -0.0007878000000000, 0.0029465600000000 ] - [ 0.0000000000000000, 0.0067132000000000, 0.0111489800000000 ] - [ 0.0004443700000000, 0.0007878000000000, 0.0029465600000000 ] - [ -0.0004443700000000, 0.0007878000000000, 0.0029465600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031075700000000 ] - [ 0.0001476200000000, 0.0000000000000000, 0.0027299500000000 ] - [ -0.0001476200000000, 0.0000000000000000, 0.0027299500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1415889000000000 ] - [ 0.0005142400000000, 0.0000000000000000, -0.0029605400000000 ] - [ -0.0005142400000000, 0.0000000000000000, -0.0029605400000000 ] - [ 0.0000000000000000, 0.0005142400000000, -0.0029605400000000 ] - [ 0.0001621700000000, 0.0001621700000000, -0.0010121300000000 ] - [ -0.0001621700000000, 0.0001621700000000, -0.0010121300000000 ] - [ 0.0000000000000000, -0.0005142400000000, -0.0029605400000000 ] - [ 0.0001621700000000, -0.0001621700000000, -0.0010121300000000 ] - [ -0.0001621700000000, -0.0001621700000000, -0.0010121300000000 ] - [ -0.0274736400000000, 0.0000000000000000, -0.0297383400000000 ] - [ 0.0274736400000000, 0.0000000000000000, -0.0297383400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022398700000000 ] - [ 0.0014279500000000, -0.0009801800000000, -0.0025123600000000 ] - [ -0.0014279500000000, -0.0009801800000000, -0.0025123600000000 ] - [ 0.0000000000000000, -0.0002468600000000, -0.0024642500000000 ] - [ 0.0014279500000000, 0.0009801800000000, -0.0025123600000000 ] - [ -0.0014279500000000, 0.0009801800000000, -0.0025123600000000 ] - [ 0.0000000000000000, 0.0002468600000000, -0.0024642500000000 ] - [ -0.0067132000000000, 0.0000000000000000, 0.0111489800000000 ] - [ 0.0067132000000000, 0.0000000000000000, 0.0111489800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031075700000000 ] - [ -0.0007878000000000, 0.0004443700000000, 0.0029465600000000 ] - [ 0.0007878000000000, 0.0004443700000000, 0.0029465600000000 ] - [ 0.0000000000000000, 0.0001476200000000, 0.0027299500000000 ] - [ -0.0007878000000000, -0.0004443700000000, 0.0029465600000000 ] - [ 0.0007878000000000, -0.0004443700000000, 0.0029465600000000 ] - [ 0.0000000000000000, -0.0001476200000000, 0.0027299500000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008105000000000, 0.0000000000000000, -0.0019938200000000 ] - [ 0.0009606900000000, 0.0000000000000000, 0.0018737900000000 ] - [ -0.0008338300000000, 0.0000000000000000, 0.0000011500000000 ] - [ 0.0002918800000000, 0.0006529100000000, -0.0005813100000000 ] - [ 0.0003005200000000, -0.0006559800000000, 0.0005802200000000 ] - [ -0.0005202200000000, -0.0000005700000000, 0.0000012400000000 ] - [ 0.0002918800000000, -0.0006529100000000, -0.0005813100000000 ] - [ 0.0003005200000000, 0.0006559800000000, 0.0005802200000000 ] - [ -0.0005202200000000, 0.0000005700000000, 0.0000012400000000 ] - [ -0.0010682900000000, 0.0000000000000000, 0.0033757700000000 ] - [ -0.0010566800000000, 0.0000000000000000, -0.0033870500000000 ] - [ -0.0009138500000000, 0.0000000000000000, -0.0000008100000000 ] - [ 0.0003335400000000, 0.0004209100000000, 0.0004402800000000 ] - [ 0.0003413800000000, -0.0004228500000000, -0.0004394800000000 ] - [ -0.0006123700000000, -0.0000008700000000, -0.0000004600000000 ] - [ 0.0003335400000000, -0.0004209100000000, 0.0004402800000000 ] - [ 0.0003413800000000, 0.0004228500000000, -0.0004394800000000 ] - [ -0.0006123700000000, 0.0000008700000000, -0.0000004600000000 ] - [ 0.0170360800000000, -0.0002662600000000, 0.0047802700000000 ] - [ -0.0092588800000000, -0.0014727000000000, 0.0038686400000000 ] - [ -0.0092367400000000, 0.0014527500000000, 0.0058438600000000 ] - [ 0.0021678500000000, 0.0000000000000000, 0.0048663800000000 ] - [ -0.0011112200000000, 0.0000000000000000, 0.0046097800000000 ] - [ -0.0011325800000000, 0.0000000000000000, 0.0051084700000000 ] - [ 0.0170360800000000, 0.0002662600000000, 0.0047802700000000 ] - [ -0.0092588800000000, 0.0014727000000000, 0.0038686400000000 ] - [ -0.0092367400000000, -0.0014527500000000, 0.0058438600000000 ] - [ 0.0033417100000000, 0.0000000800000000, -0.0048497000000000 ] - [ -0.0016000800000000, -0.0006270800000000, -0.0053140500000000 ] - [ -0.0016071200000000, 0.0006206100000000, -0.0044068700000000 ] - [ 0.0011039600000000, 0.0000000000000000, -0.0048570100000000 ] - [ -0.0005463100000000, 0.0000000000000000, -0.0050108200000000 ] - [ -0.0005570800000000, 0.0000000000000000, -0.0047083400000000 ] - [ 0.0033417100000000, -0.0000000800000000, -0.0048497000000000 ] - [ -0.0016000800000000, 0.0006270800000000, -0.0053140500000000 ] - [ -0.0016071200000000, -0.0006206100000000, -0.0044068700000000 ] - [ -0.0551409900000000, 0.0000000000000000, -0.0023001300000000 ] - [ 0.0022673300000000, 0.0000000000000000, -0.0025150900000000 ] - [ 0.0022629800000000, 0.0000000000000000, -0.0026224300000000 ] - [ -0.0000113400000000, -0.0000704800000000, -0.0025440500000000 ] - [ 0.0017357600000000, 0.0022319600000000, -0.0027544200000000 ] - [ 0.0017317000000000, -0.0022113900000000, -0.0023872000000000 ] - [ -0.0000113400000000, 0.0000704800000000, -0.0025440500000000 ] - [ 0.0017357600000000, -0.0022319600000000, -0.0027544200000000 ] - [ 0.0017317000000000, 0.0022113900000000, -0.0023872000000000 ] - [ -0.0021092300000000, 0.0000000000000000, 0.0025771600000000 ] - [ 0.0006049900000000, 0.0000000000000000, 0.0022006500000000 ] - [ 0.0006045100000000, 0.0000000000000000, 0.0029366100000000 ] - [ -0.0005700600000000, -0.0000000400000000, 0.0025709000000000 ] - [ 0.0002899400000000, 0.0003967200000000, 0.0025269700000000 ] - [ 0.0002922900000000, -0.0003922700000000, 0.0026134200000000 ] - [ -0.0005700600000000, 0.0000000400000000, 0.0025709000000000 ] - [ 0.0002899400000000, -0.0003967200000000, 0.0025269700000000 ] - [ 0.0002922900000000, 0.0003922700000000, 0.0026134200000000 ] - [ -0.0025588400000000, 0.0000008600000000, -0.0000322300000000 ] - [ 0.0007237900000000, 0.0001993800000000, 0.0014195300000000 ] - [ 0.0007240800000000, -0.0001973100000000, -0.0014109400000000 ] - [ -0.0002817700000000, 0.0000000000000000, -0.0000101700000000 ] - [ 0.0001520800000000, 0.0000000000000000, 0.0004390600000000 ] - [ 0.0001548900000000, 0.0000000000000000, -0.0004377500000000 ] - [ -0.0025588400000000, -0.0000008600000000, -0.0000322300000000 ] - [ 0.0007237900000000, -0.0001993800000000, 0.0014195300000000 ] - [ 0.0007240800000000, 0.0001973100000000, -0.0014109400000000 ] - [ 0.0099885700000000, -0.0139711900000000, -0.0044358000000000 ] - [ 0.0100589000000000, 0.0141640700000000, -0.0006976300000000 ] - [ 0.0051634400000000, 0.0000038500000000, -0.0025707700000000 ] - [ -0.0008960000000000, 0.0000000000000000, -0.0028388300000000 ] - [ -0.0009276600000000, 0.0000000000000000, -0.0023024200000000 ] - [ 0.0024373000000000, 0.0000000000000000, -0.0025690100000000 ] - [ 0.0099885700000000, 0.0139711900000000, -0.0044358000000000 ] - [ 0.0100589000000000, -0.0141640700000000, -0.0006976300000000 ] - [ 0.0051634400000000, -0.0000038500000000, -0.0025707700000000 ] - [ -0.0008498200000000, -0.0003390500000000, 0.0036632000000000 ] - [ -0.0008633800000000, 0.0003422600000000, 0.0014736600000000 ] - [ 0.0018553700000000, 0.0000008800000000, 0.0025696300000000 ] - [ -0.0005217800000000, 0.0000000000000000, 0.0027574400000000 ] - [ -0.0005333500000000, 0.0000000000000000, 0.0023843600000000 ] - [ 0.0010633300000000, 0.0000000000000000, 0.0025692300000000 ] - [ -0.0008498200000000, 0.0003390500000000, 0.0036632000000000 ] - [ -0.0008633800000000, -0.0003422600000000, 0.0014736600000000 ] - [ 0.0018553700000000, -0.0000008800000000, 0.0025696300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000416600000000, 0.0063064600000000, -0.0000329200000000 ] - [ 0.0000416600000000, 0.0063064600000000, -0.0000329200000000 ] - [ 0.0000000000000000, 0.0011413100000000, 0.0000006000000000 ] - [ 0.0012927200000000, -0.0018822800000000, 0.0016596100000000 ] - [ -0.0012927200000000, -0.0018822800000000, 0.0016596100000000 ] - [ 0.0000000000000000, -0.0005636800000000, 0.0003431800000000 ] - [ -0.0012815200000000, -0.0018925200000000, -0.0016481300000000 ] - [ 0.0012815200000000, -0.0018925200000000, -0.0016481300000000 ] - [ 0.0000000000000000, -0.0005668200000000, -0.0003397000000000 ] - [ -0.0000383000000000, 0.0052582800000000, 0.0000388100000000 ] - [ 0.0000383000000000, 0.0052582800000000, 0.0000388100000000 ] - [ 0.0000000000000000, 0.0015329500000000, -0.0000003600000000 ] - [ 0.0013472100000000, -0.0021900900000000, -0.0012229600000000 ] - [ -0.0013472100000000, -0.0021900900000000, -0.0012229600000000 ] - [ 0.0000000000000000, -0.0007570800000000, -0.0002584700000000 ] - [ -0.0013372600000000, -0.0021991800000000, 0.0012126300000000 ] - [ 0.0013372600000000, -0.0021991800000000, 0.0012126300000000 ] - [ 0.0000000000000000, -0.0007617700000000, 0.0002567500000000 ] - [ 0.0000000000000000, 0.0793334300000000, 0.0331872800000000 ] - [ -0.0144547300000000, 0.0039821400000000, 0.0034098300000000 ] - [ 0.0144547300000000, 0.0039821400000000, 0.0034098300000000 ] - [ 0.0000000000000000, -0.0321856900000000, 0.0048377200000000 ] - [ -0.0000194700000000, -0.0080901800000000, 0.0048569500000000 ] - [ 0.0000194700000000, -0.0080901800000000, 0.0048569500000000 ] - [ 0.0000000000000000, 0.0722802800000000, -0.0217101800000000 ] - [ 0.0144501700000000, 0.0039446300000000, 0.0063040400000000 ] - [ -0.0144501700000000, 0.0039446300000000, 0.0063040400000000 ] - [ 0.0000000000000000, 0.0040749500000000, -0.0116528900000000 ] - [ -0.0027407200000000, 0.0019832600000000, -0.0056622000000000 ] - [ 0.0027407200000000, 0.0019832600000000, -0.0056622000000000 ] - [ 0.0000000000000000, -0.0096844800000000, -0.0048656500000000 ] - [ -0.0000059000000000, -0.0039470500000000, -0.0048613800000000 ] - [ 0.0000059000000000, -0.0039470500000000, -0.0048613800000000 ] - [ 0.0000000000000000, 0.0039475700000000, 0.0019088500000000 ] - [ 0.0027586600000000, 0.0019587000000000, -0.0040560800000000 ] - [ -0.0027586600000000, 0.0019587000000000, -0.0040560800000000 ] - [ 0.0000000000000000, -0.2709058900000000, -0.0044056400000000 ] - [ -0.0000063300000000, -0.0103907700000000, -0.0025719200000000 ] - [ 0.0000063300000000, -0.0103907700000000, -0.0025719200000000 ] - [ 0.0000000000000000, 0.0456723200000000, -0.0121910100000000 ] - [ 0.0022247000000000, 0.0058216600000000, -0.0019772000000000 ] - [ -0.0022247000000000, 0.0058216600000000, -0.0019772000000000 ] - [ 0.0000000000000000, 0.0452813900000000, 0.0068732200000000 ] - [ -0.0022182500000000, 0.0058366700000000, -0.0031626100000000 ] - [ 0.0022182500000000, 0.0058366700000000, -0.0031626100000000 ] - [ 0.0000000000000000, -0.0116688100000000, 0.0026356200000000 ] - [ -0.0000046700000000, -0.0042483800000000, 0.0025732500000000 ] - [ 0.0000046700000000, -0.0042483800000000, 0.0025732500000000 ] - [ 0.0000000000000000, 0.0049480900000000, 0.0010363300000000 ] - [ 0.0003944000000000, 0.0021176500000000, 0.0019860400000000 ] - [ -0.0003944000000000, 0.0021176500000000, 0.0019860400000000 ] - [ 0.0000000000000000, 0.0049875500000000, 0.0040854300000000 ] - [ -0.0003949200000000, 0.0021356900000000, 0.0031510600000000 ] - [ 0.0003949200000000, 0.0021356900000000, 0.0031510600000000 ] - [ 0.0000000000000000, 0.0002021800000000, 0.0257150500000000 ] - [ 0.0011679300000000, -0.0005764400000000, 0.0025556200000000 ] - [ -0.0011679300000000, -0.0005764400000000, 0.0025556200000000 ] - [ 0.0000000000000000, 0.0030754800000000, 0.0000402000000000 ] - [ 0.0000021700000000, 0.0010926500000000, 0.0000056900000000 ] - [ -0.0000021700000000, 0.0010926500000000, 0.0000056900000000 ] - [ 0.0000000000000000, 0.0003857100000000, -0.0254855900000000 ] - [ -0.0011728600000000, -0.0005678700000000, -0.0025435200000000 ] - [ 0.0011728600000000, -0.0005678700000000, -0.0025435200000000 ] - [ -0.0307225700000000, 0.0099909000000000, -0.0028610100000000 ] - [ 0.0307225700000000, 0.0099909000000000, -0.0028610100000000 ] - [ 0.0000000000000000, -0.0009154100000000, -0.0044282300000000 ] - [ -0.0000318000000000, 0.0051636800000000, -0.0025691000000000 ] - [ 0.0000318000000000, 0.0051636800000000, -0.0025691000000000 ] - [ 0.0000000000000000, 0.0024375500000000, -0.0025729200000000 ] - [ 0.0304817600000000, 0.0100552900000000, -0.0022998400000000 ] - [ -0.0304817600000000, 0.0100552900000000, -0.0022998400000000 ] - [ 0.0000000000000000, -0.0009084600000000, -0.0007165200000000 ] - [ -0.0026384300000000, -0.0008687800000000, 0.0017480400000000 ] - [ 0.0026384300000000, -0.0008687800000000, 0.0017480400000000 ] - [ 0.0000000000000000, -0.0005305900000000, 0.0029313900000000 ] - [ -0.0000063600000000, 0.0018554100000000, 0.0025680700000000 ] - [ 0.0000063600000000, 0.0018554100000000, 0.0025680700000000 ] - [ 0.0000000000000000, 0.0010626800000000, 0.0025702700000000 ] - [ 0.0026498200000000, -0.0008447300000000, 0.0033991300000000 ] - [ -0.0026498200000000, -0.0008447300000000, 0.0033991300000000 ] - [ 0.0000000000000000, -0.0005242800000000, 0.0022054800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0033645600000000, 0.0000000000000000, 0.0002047700000000 ] - [ 0.0033645600000000, 0.0000000000000000, 0.0002047700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000890700000000 ] - [ 0.0002736000000000, 0.0003681700000000, 0.0004035200000000 ] - [ -0.0002736000000000, 0.0003681700000000, 0.0004035200000000 ] - [ 0.0000000000000000, 0.0000965600000000, 0.0000773300000000 ] - [ 0.0002736000000000, -0.0003681700000000, 0.0004035200000000 ] - [ -0.0002736000000000, -0.0003681700000000, 0.0004035200000000 ] - [ 0.0000000000000000, -0.0000965600000000, 0.0000773300000000 ] - [ 0.0032725000000000, 0.0000000000000000, -0.0030402200000000 ] - [ -0.0032725000000000, 0.0000000000000000, -0.0030402200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000633300000000 ] - [ 0.0005503100000000, 0.0000528000000000, -0.0002165500000000 ] - [ -0.0005503100000000, 0.0000528000000000, -0.0002165500000000 ] - [ 0.0000000000000000, 0.0001083800000000, -0.0000622200000000 ] - [ 0.0005503100000000, -0.0000528000000000, -0.0002165500000000 ] - [ -0.0005503100000000, -0.0000528000000000, -0.0002165500000000 ] - [ 0.0000000000000000, -0.0001083800000000, -0.0000622200000000 ] - [ 0.0000000000000000, 0.0221656900000000, 0.0321665900000000 ] - [ -0.0000164500000000, 0.0005838400000000, 0.0047912800000000 ] - [ 0.0000164500000000, 0.0005838400000000, 0.0047912800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045040200000000 ] - [ -0.0012030300000000, 0.0000000000000000, 0.0047436900000000 ] - [ 0.0012030300000000, 0.0000000000000000, 0.0047436900000000 ] - [ 0.0000000000000000, -0.0221656900000000, 0.0321665900000000 ] - [ -0.0000164500000000, -0.0005838400000000, 0.0047912800000000 ] - [ 0.0000164500000000, -0.0005838400000000, 0.0047912800000000 ] - [ 0.0000000000000000, 0.0077500500000000, -0.0134133600000000 ] - [ 0.0007825300000000, 0.0006644600000000, -0.0052244400000000 ] - [ -0.0007825300000000, 0.0006644600000000, -0.0052244400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0053940200000000 ] - [ -0.0004007100000000, 0.0000000000000000, -0.0050098900000000 ] - [ 0.0004007100000000, 0.0000000000000000, -0.0050098900000000 ] - [ 0.0000000000000000, -0.0077500500000000, -0.0134133600000000 ] - [ 0.0007825300000000, -0.0006644600000000, -0.0052244400000000 ] - [ -0.0007825300000000, -0.0006644600000000, -0.0052244400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0374625300000000 ] - [ -0.0000552600000000, 0.0000000000000000, -0.0031281400000000 ] - [ 0.0000552600000000, 0.0000000000000000, -0.0031281400000000 ] - [ 0.0000000000000000, 0.0095107100000000, -0.0051007700000000 ] - [ 0.0001795300000000, -0.0005950200000000, -0.0024374700000000 ] - [ -0.0001795300000000, -0.0005950200000000, -0.0024374700000000 ] - [ 0.0000000000000000, -0.0095107100000000, -0.0051007700000000 ] - [ 0.0001795300000000, 0.0005950200000000, -0.0024374700000000 ] - [ -0.0001795300000000, 0.0005950200000000, -0.0024374700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0157188200000000 ] - [ -0.0003642400000000, 0.0000000000000000, 0.0029546800000000 ] - [ 0.0003642400000000, 0.0000000000000000, 0.0029546800000000 ] - [ 0.0000000000000000, -0.0015091100000000, 0.0028132600000000 ] - [ -0.0000419100000000, -0.0005777000000000, 0.0024960900000000 ] - [ 0.0000419100000000, -0.0005777000000000, 0.0024960900000000 ] - [ 0.0000000000000000, 0.0015091100000000, 0.0028132600000000 ] - [ -0.0000419100000000, 0.0005777000000000, 0.0024960900000000 ] - [ 0.0000419100000000, 0.0005777000000000, 0.0024960900000000 ] - [ 0.0000000000000000, 0.0074275000000000, 0.0064202000000000 ] - [ 0.0000361800000000, 0.0000246600000000, 0.0002960300000000 ] - [ -0.0000361800000000, 0.0000246600000000, 0.0002960300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018528000000000 ] - [ 0.0001418900000000, 0.0000000000000000, 0.0003268100000000 ] - [ -0.0001418900000000, 0.0000000000000000, 0.0003268100000000 ] - [ 0.0000000000000000, -0.0074275000000000, 0.0064202000000000 ] - [ 0.0000361800000000, -0.0000246600000000, 0.0002960300000000 ] - [ -0.0000361800000000, -0.0000246600000000, 0.0002960300000000 ] - [ -0.0002361100000000, -0.0018985400000000, -0.0084870600000000 ] - [ 0.0002361100000000, -0.0018985400000000, -0.0084870600000000 ] - [ 0.0000000000000000, -0.0002675200000000, -0.0025048200000000 ] - [ -0.0018524500000000, 0.0000000000000000, -0.0025060400000000 ] - [ 0.0018524500000000, 0.0000000000000000, -0.0025060400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027621400000000 ] - [ -0.0002361100000000, 0.0018985400000000, -0.0084870600000000 ] - [ 0.0002361100000000, 0.0018985400000000, -0.0084870600000000 ] - [ 0.0000000000000000, 0.0002675200000000, -0.0025048200000000 ] - [ 0.0008120900000000, -0.0010889900000000, 0.0036803100000000 ] - [ -0.0008120900000000, -0.0010889900000000, 0.0036803100000000 ] - [ 0.0000000000000000, -0.0001848300000000, 0.0024528800000000 ] - [ -0.0003644000000000, 0.0000000000000000, 0.0024517300000000 ] - [ 0.0003644000000000, 0.0000000000000000, 0.0024517300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026175200000000 ] - [ 0.0008120900000000, 0.0010889900000000, 0.0036803100000000 ] - [ -0.0008120900000000, 0.0010889900000000, 0.0036803100000000 ] - [ 0.0000000000000000, 0.0001848300000000, 0.0024528800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0032738700000000, 0.0000000000000000, -0.0002984000000000 ] - [ -0.0032738700000000, 0.0000000000000000, -0.0002984000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000919400000000 ] - [ -0.0002730300000000, -0.0003705600000000, -0.0004116600000000 ] - [ 0.0002730300000000, -0.0003705600000000, -0.0004116600000000 ] - [ 0.0000000000000000, -0.0000971200000000, -0.0000804300000000 ] - [ -0.0002730300000000, 0.0003705600000000, -0.0004116600000000 ] - [ 0.0002730300000000, 0.0003705600000000, -0.0004116600000000 ] - [ 0.0000000000000000, 0.0000971200000000, -0.0000804300000000 ] - [ -0.0032458800000000, 0.0000000000000000, 0.0030485400000000 ] - [ 0.0032458800000000, 0.0000000000000000, 0.0030485400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000678200000000 ] - [ -0.0005477900000000, -0.0000559000000000, 0.0002252000000000 ] - [ 0.0005477900000000, -0.0000559000000000, 0.0002252000000000 ] - [ 0.0000000000000000, -0.0001094000000000, 0.0000666500000000 ] - [ -0.0005477900000000, 0.0000559000000000, 0.0002252000000000 ] - [ 0.0005477900000000, 0.0000559000000000, 0.0002252000000000 ] - [ 0.0000000000000000, 0.0001094000000000, 0.0000666500000000 ] - [ 0.0000000000000000, -0.0222278900000000, -0.0228261600000000 ] - [ 0.0000469600000000, -0.0005919800000000, 0.0049169900000000 ] - [ -0.0000469600000000, -0.0005919800000000, 0.0049169900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052201300000000 ] - [ 0.0012090200000000, 0.0000000000000000, 0.0049583300000000 ] - [ -0.0012090200000000, 0.0000000000000000, 0.0049583300000000 ] - [ 0.0000000000000000, 0.0222278900000000, -0.0228261600000000 ] - [ 0.0000469600000000, 0.0005919800000000, 0.0049169900000000 ] - [ -0.0000469600000000, 0.0005919800000000, 0.0049169900000000 ] - [ 0.0000000000000000, -0.0078329300000000, 0.0037468900000000 ] - [ -0.0008024400000000, -0.0006741800000000, -0.0044652500000000 ] - [ 0.0008024400000000, -0.0006741800000000, -0.0044652500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042947900000000 ] - [ 0.0003969100000000, 0.0000000000000000, -0.0046827100000000 ] - [ -0.0003969100000000, 0.0000000000000000, -0.0046827100000000 ] - [ 0.0000000000000000, 0.0078329300000000, 0.0037468900000000 ] - [ -0.0008024400000000, 0.0006741800000000, -0.0044652500000000 ] - [ 0.0008024400000000, 0.0006741800000000, -0.0044652500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0330793600000000 ] - [ 0.0000519200000000, 0.0000000000000000, -0.0019967500000000 ] - [ -0.0000519200000000, 0.0000000000000000, -0.0019967500000000 ] - [ 0.0000000000000000, -0.0095504300000000, 0.0000217400000000 ] - [ -0.0001871500000000, 0.0005893300000000, -0.0026891700000000 ] - [ 0.0001871500000000, 0.0005893300000000, -0.0026891700000000 ] - [ 0.0000000000000000, 0.0095504300000000, 0.0000217400000000 ] - [ -0.0001871500000000, -0.0005893300000000, -0.0026891700000000 ] - [ 0.0001871500000000, -0.0005893300000000, -0.0026891700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0107366400000000 ] - [ 0.0003716900000000, 0.0000000000000000, 0.0021749100000000 ] - [ -0.0003716900000000, 0.0000000000000000, 0.0021749100000000 ] - [ 0.0000000000000000, 0.0015404400000000, 0.0023293100000000 ] - [ 0.0000449500000000, 0.0005875500000000, 0.0026377900000000 ] - [ -0.0000449500000000, 0.0005875500000000, 0.0026377900000000 ] - [ 0.0000000000000000, -0.0015404400000000, 0.0023293100000000 ] - [ 0.0000449500000000, -0.0005875500000000, 0.0026377900000000 ] - [ -0.0000449500000000, -0.0005875500000000, 0.0026377900000000 ] - [ 0.0000000000000000, -0.0073060400000000, -0.0064266600000000 ] - [ -0.0000331300000000, -0.0000222900000000, -0.0003125900000000 ] - [ 0.0000331300000000, -0.0000222900000000, -0.0003125900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018764500000000 ] - [ -0.0001417400000000, 0.0000000000000000, -0.0003351100000000 ] - [ 0.0001417400000000, 0.0000000000000000, -0.0003351100000000 ] - [ 0.0000000000000000, 0.0073060400000000, -0.0064266600000000 ] - [ -0.0000331300000000, 0.0000222900000000, -0.0003125900000000 ] - [ 0.0000331300000000, 0.0000222900000000, -0.0003125900000000 ] - [ 0.0003234400000000, 0.0018405000000000, 0.0033641800000000 ] - [ -0.0003234400000000, 0.0018405000000000, 0.0033641800000000 ] - [ 0.0000000000000000, 0.0002686100000000, -0.0026218000000000 ] - [ 0.0018594100000000, 0.0000000000000000, -0.0026232400000000 ] - [ -0.0018594100000000, 0.0000000000000000, -0.0026232400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023614900000000 ] - [ 0.0003234400000000, -0.0018405000000000, 0.0033641800000000 ] - [ -0.0003234400000000, -0.0018405000000000, 0.0033641800000000 ] - [ 0.0000000000000000, -0.0002686100000000, -0.0026218000000000 ] - [ -0.0008400300000000, 0.0011015400000000, 0.0014475600000000 ] - [ 0.0008400300000000, 0.0011015400000000, 0.0014475600000000 ] - [ 0.0000000000000000, 0.0001873700000000, 0.0026797300000000 ] - [ 0.0003597400000000, 0.0000000000000000, 0.0026781500000000 ] - [ -0.0003597400000000, 0.0000000000000000, 0.0026781500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025157700000000 ] - [ -0.0008400300000000, -0.0011015400000000, 0.0014475600000000 ] - [ 0.0008400300000000, -0.0011015400000000, 0.0014475600000000 ] - [ 0.0000000000000000, -0.0001873700000000, 0.0026797300000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002998700000000, -0.0009243000000000, 0.0000000000000000 ] - [ 0.0003074100000000, 0.0009268800000000, 0.0000000000000000 ] - [ -0.0005289200000000, 0.0000007200000000, 0.0000000000000000 ] - [ 0.0002998700000000, 0.0009243000000000, 0.0000000000000000 ] - [ 0.0003074100000000, -0.0009268800000000, 0.0000000000000000 ] - [ -0.0005289200000000, -0.0000007200000000, 0.0000000000000000 ] - [ 0.0000889700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000913100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001805300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015809300000000, -0.0040574000000000, 0.0000000000000000 ] - [ -0.0015424400000000, 0.0040455800000000, 0.0000000000000000 ] - [ -0.0007401700000000, 0.0000015700000000, 0.0000000000000000 ] - [ -0.0015809300000000, 0.0040574000000000, 0.0000000000000000 ] - [ -0.0015424400000000, -0.0040455800000000, 0.0000000000000000 ] - [ -0.0007401700000000, -0.0000015700000000, 0.0000000000000000 ] - [ 0.0001406600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001431700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002814100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0268103600000000, 0.0000000000000000, 0.0052677700000000 ] - [ -0.0057921400000000, 0.0000000000000000, 0.0053844000000000 ] - [ -0.0057882800000000, 0.0000000000000000, 0.0043465800000000 ] - [ 0.0013113800000000, 0.0000117700000000, 0.0048627800000000 ] - [ -0.0006260600000000, -0.0010389000000000, 0.0050240200000000 ] - [ -0.0006338600000000, 0.0010316900000000, 0.0046973500000000 ] - [ 0.0013113800000000, -0.0000117700000000, 0.0048627800000000 ] - [ -0.0006260600000000, 0.0010389000000000, 0.0050240200000000 ] - [ -0.0006338600000000, -0.0010316900000000, 0.0046973500000000 ] - [ 0.0268103600000000, 0.0000000000000000, -0.0052677700000000 ] - [ -0.0057921400000000, 0.0000000000000000, -0.0053844000000000 ] - [ -0.0057882800000000, 0.0000000000000000, -0.0043465800000000 ] - [ 0.0013113800000000, 0.0000117700000000, -0.0048627800000000 ] - [ -0.0006260600000000, -0.0010389000000000, -0.0050240200000000 ] - [ -0.0006338600000000, 0.0010316900000000, -0.0046973500000000 ] - [ 0.0013113800000000, -0.0000117700000000, -0.0048627800000000 ] - [ -0.0006260600000000, 0.0010389000000000, -0.0050240200000000 ] - [ -0.0006338600000000, -0.0010316900000000, -0.0046973500000000 ] - [ -0.0025586500000000, 0.0000307800000000, -0.0025656800000000 ] - [ 0.0007236200000000, -0.0011740000000000, -0.0026048100000000 ] - [ 0.0007237900000000, 0.0011662800000000, -0.0025349300000000 ] - [ -0.0025586500000000, -0.0000307800000000, -0.0025656800000000 ] - [ 0.0007236200000000, 0.0011740000000000, -0.0026048100000000 ] - [ 0.0007237900000000, -0.0011662800000000, -0.0025349300000000 ] - [ -0.0002821600000000, 0.0000000000000000, -0.0025678000000000 ] - [ 0.0001523100000000, 0.0000000000000000, -0.0027116700000000 ] - [ 0.0001546800000000, 0.0000000000000000, -0.0024284600000000 ] - [ -0.0025586500000000, 0.0000307800000000, 0.0025656800000000 ] - [ 0.0007236200000000, -0.0011740000000000, 0.0026048100000000 ] - [ 0.0007237900000000, 0.0011662800000000, 0.0025349300000000 ] - [ -0.0025586500000000, -0.0000307800000000, 0.0025656800000000 ] - [ 0.0007236200000000, 0.0011740000000000, 0.0026048100000000 ] - [ 0.0007237900000000, -0.0011662800000000, 0.0025349300000000 ] - [ -0.0002821600000000, 0.0000000000000000, 0.0025678000000000 ] - [ 0.0001523100000000, 0.0000000000000000, 0.0027116700000000 ] - [ 0.0001546800000000, 0.0000000000000000, 0.0024284600000000 ] - [ -0.0292796700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018569100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018386800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005939300000000, 0.0000019400000000, 0.0000000000000000 ] - [ 0.0002368400000000, 0.0003095000000000, 0.0000000000000000 ] - [ 0.0002370200000000, -0.0003060500000000, 0.0000000000000000 ] - [ -0.0005939300000000, -0.0000019400000000, 0.0000000000000000 ] - [ 0.0002368400000000, -0.0003095000000000, 0.0000000000000000 ] - [ 0.0002370200000000, 0.0003060500000000, 0.0000000000000000 ] - [ 0.0003064500000000, 0.0000000000000000, 0.0047582500000000 ] - [ 0.0002834700000000, 0.0000000000000000, -0.0099775000000000 ] - [ 0.0030746900000000, 0.0000000000000000, -0.0025701900000000 ] - [ -0.0005659400000000, -0.0001973700000000, -0.0025470000000000 ] - [ -0.0005785600000000, 0.0001986000000000, -0.0025934200000000 ] - [ 0.0010926700000000, 0.0000014700000000, -0.0025682400000000 ] - [ -0.0005659400000000, 0.0001973700000000, -0.0025470000000000 ] - [ -0.0005785600000000, -0.0001986000000000, -0.0025934200000000 ] - [ 0.0010926700000000, -0.0000014700000000, -0.0025682400000000 ] - [ 0.0003064500000000, 0.0000000000000000, -0.0047582500000000 ] - [ 0.0002834700000000, 0.0000000000000000, 0.0099775000000000 ] - [ 0.0030746900000000, 0.0000000000000000, 0.0025701900000000 ] - [ -0.0005659400000000, -0.0001973700000000, 0.0025470000000000 ] - [ -0.0005785600000000, 0.0001986000000000, 0.0025934200000000 ] - [ 0.0010926700000000, 0.0000014700000000, 0.0025682400000000 ] - [ -0.0005659400000000, 0.0001973700000000, 0.0025470000000000 ] - [ -0.0005785600000000, -0.0001986000000000, 0.0025934200000000 ] - [ 0.0010926700000000, -0.0000014700000000, 0.0025682400000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000069800000000, 0.0000069800000000, -0.0042393300000000 ] - [ -0.0000069800000000, 0.0000069800000000, -0.0042393300000000 ] - [ 0.0000000000000000, 0.0000009200000000, -0.0011894000000000 ] - [ 0.0000069800000000, -0.0000069800000000, -0.0042393300000000 ] - [ -0.0000069800000000, -0.0000069800000000, -0.0042393300000000 ] - [ 0.0000000000000000, -0.0000009200000000, -0.0011894000000000 ] - [ 0.0000009200000000, 0.0000000000000000, -0.0011894000000000 ] - [ -0.0000009200000000, 0.0000000000000000, -0.0011894000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006353200000000 ] - [ -0.0000464600000000, -0.0000464600000000, 0.0049723700000000 ] - [ 0.0000464600000000, -0.0000464600000000, 0.0049723700000000 ] - [ 0.0000000000000000, -0.0000006500000000, 0.0008915300000000 ] - [ -0.0000464600000000, 0.0000464600000000, 0.0049723700000000 ] - [ 0.0000464600000000, 0.0000464600000000, 0.0049723700000000 ] - [ 0.0000000000000000, 0.0000006500000000, 0.0008915300000000 ] - [ -0.0000006500000000, 0.0000000000000000, 0.0008915300000000 ] - [ 0.0000006500000000, 0.0000000000000000, 0.0008915300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004786100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1465347700000000 ] - [ 0.0113719600000000, 0.0000000000000000, 0.0078359700000000 ] - [ -0.0113719600000000, 0.0000000000000000, 0.0078359700000000 ] - [ 0.0000000000000000, 0.0113719600000000, 0.0078359700000000 ] - [ 0.0014536300000000, 0.0014536300000000, 0.0058822100000000 ] - [ -0.0014536300000000, 0.0014536300000000, 0.0058822100000000 ] - [ 0.0000000000000000, -0.0113719600000000, 0.0078359700000000 ] - [ 0.0014536300000000, -0.0014536300000000, 0.0058822100000000 ] - [ -0.0014536300000000, -0.0014536300000000, 0.0058822100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1465040300000000 ] - [ -0.0113966700000000, 0.0000000000000000, -0.0018355900000000 ] - [ 0.0113966700000000, 0.0000000000000000, -0.0018355900000000 ] - [ 0.0000000000000000, -0.0113966700000000, -0.0018355900000000 ] - [ -0.0014521200000000, -0.0014521200000000, -0.0038268600000000 ] - [ 0.0014521200000000, -0.0014521200000000, -0.0038268600000000 ] - [ 0.0000000000000000, 0.0113966700000000, -0.0018355900000000 ] - [ -0.0014521200000000, 0.0014521200000000, -0.0038268600000000 ] - [ 0.0014521200000000, 0.0014521200000000, -0.0038268600000000 ] - [ 0.0000000000000000, 0.0254707000000000, 0.0039049800000000 ] - [ -0.0014149000000000, 0.0025454000000000, -0.0022597200000000 ] - [ 0.0014149000000000, 0.0025454000000000, -0.0022597200000000 ] - [ 0.0000000000000000, -0.0254707000000000, 0.0039049800000000 ] - [ -0.0014149000000000, -0.0025454000000000, -0.0022597200000000 ] - [ 0.0014149000000000, -0.0025454000000000, -0.0022597200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007058400000000 ] - [ -0.0004385500000000, 0.0000000000000000, -0.0022369100000000 ] - [ 0.0004385500000000, 0.0000000000000000, -0.0022369100000000 ] - [ 0.0000000000000000, -0.0257300900000000, 0.0089392600000000 ] - [ 0.0014152300000000, -0.0025531000000000, 0.0028677400000000 ] - [ -0.0014152300000000, -0.0025531000000000, 0.0028677400000000 ] - [ 0.0000000000000000, 0.0257300900000000, 0.0089392600000000 ] - [ 0.0014152300000000, 0.0025531000000000, 0.0028677400000000 ] - [ -0.0014152300000000, 0.0025531000000000, 0.0028677400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044338500000000 ] - [ 0.0004379600000000, 0.0000000000000000, 0.0028971000000000 ] - [ -0.0004379600000000, 0.0000000000000000, 0.0028971000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3537650000000000 ] - [ -0.0000188200000000, 0.0000000000000000, -0.0074146600000000 ] - [ 0.0000188200000000, 0.0000000000000000, -0.0074146600000000 ] - [ 0.0000000000000000, -0.0000188200000000, -0.0074146600000000 ] - [ -0.0000023800000000, -0.0000023800000000, -0.0024399700000000 ] - [ 0.0000023800000000, -0.0000023800000000, -0.0024399700000000 ] - [ 0.0000000000000000, 0.0000188200000000, -0.0074146600000000 ] - [ -0.0000023800000000, 0.0000023800000000, -0.0024399700000000 ] - [ 0.0000023800000000, 0.0000023800000000, -0.0024399700000000 ] - [ 0.0254707000000000, 0.0000000000000000, 0.0039049800000000 ] - [ -0.0254707000000000, 0.0000000000000000, 0.0039049800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007058400000000 ] - [ 0.0025454000000000, -0.0014149000000000, -0.0022597200000000 ] - [ -0.0025454000000000, -0.0014149000000000, -0.0022597200000000 ] - [ 0.0000000000000000, -0.0004385500000000, -0.0022369100000000 ] - [ 0.0025454000000000, 0.0014149000000000, -0.0022597200000000 ] - [ -0.0025454000000000, 0.0014149000000000, -0.0022597200000000 ] - [ 0.0000000000000000, 0.0004385500000000, -0.0022369100000000 ] - [ -0.0257300900000000, 0.0000000000000000, 0.0089392600000000 ] - [ 0.0257300900000000, 0.0000000000000000, 0.0089392600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0044338500000000 ] - [ -0.0025531000000000, 0.0014152300000000, 0.0028677400000000 ] - [ 0.0025531000000000, 0.0014152300000000, 0.0028677400000000 ] - [ 0.0000000000000000, 0.0004379600000000, 0.0028971000000000 ] - [ -0.0025531000000000, -0.0014152300000000, 0.0028677400000000 ] - [ 0.0025531000000000, -0.0014152300000000, 0.0028677400000000 ] - [ 0.0000000000000000, -0.0004379600000000, 0.0028971000000000 ]