# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e2e7092-5493-4c56-81e5-cb08ac426917/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 CaHI / P4/nmm (129) / materials id 24204](https://mdr.nims.go.jp/datasets/7dd89705-8bb6-4e73-8360-6ec8ec0264ea) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.968386680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.968386680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.626166150000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.137987770000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.862012230000000 ] mass: 40.078000 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.683234520000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.316765480000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.251991572555122, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251991572555122, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.115926355070265 ] # c*unit_cell: lattice: - [ 3.968386680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.968386680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.626166150000000 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.137987770000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.862012230000000 ] mass: 40.078000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.683234520000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.316765480000000 ] mass: 126.904470 reduced_to: 6supercell: lattice: - [ 11.905160040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.905160040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.252332299999999 ] # c points: - symbol: H # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: Ca # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.068993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.568993885000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.431006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: Ca # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.931006115000000 ] mass: 40.078000 reduced_to: 55 - symbol: I # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.341617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.841617260000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.158382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.658382740000000 ] mass: 126.904470 reduced_to: 91 - symbol: I # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.658382740000000 ] mass: 126.904470 reduced_to: 91born_effective_charge:- # 1 (H) - [ -0.948282760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.948282760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.902758150000000 ]- # 2 (H) - [ -0.948282760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.948282760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.902758150000000 ]- # 3 (Ca) - [ 2.323835450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.323835450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.870786470000000 ]- # 4 (Ca) - [ 2.323835450000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.323835450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.870786470000000 ]- # 5 (I) - [ -1.375552690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.375552690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.968028310000000 ]- # 6 (I) - [ -1.375552690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.375552690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.968028310000000 ]dielectric_constant: - [ 4.910633990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.910633990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.661817060000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0299958300000000, 0.0000000000000000, -0.0002713200000000 ] - [ 0.0008954300000000, 0.0000000000000000, -0.0002106700000000 ] - [ 0.0009029300000000, 0.0000000000000000, 0.0002068000000000 ] - [ -0.0003083500000000, -0.0000071300000000, -0.0000008500000000 ] - [ 0.0001713000000000, 0.0001651000000000, -0.0000060300000000 ] - [ 0.0001798500000000, -0.0001725500000000, 0.0000052600000000 ] - [ -0.0003083500000000, 0.0000071300000000, -0.0000008500000000 ] - [ 0.0001713000000000, -0.0001651000000000, -0.0000060300000000 ] - [ 0.0001798500000000, 0.0001725500000000, 0.0000052600000000 ] - [ -0.0000312900000000, 0.0000000000000000, 0.0000001000000000 ] - [ 0.0000115500000000, 0.0000000000000000, -0.0000195300000000 ] - [ 0.0000232100000000, 0.0000000000000000, 0.0000195500000000 ] - [ -0.0000184500000000, -0.0000057400000000, 0.0000000600000000 ] - [ 0.0000065100000000, 0.0000134100000000, -0.0000204500000000 ] - [ 0.0000148600000000, -0.0000215300000000, 0.0000205500000000 ] - [ -0.0000184500000000, 0.0000057400000000, 0.0000000600000000 ] - [ 0.0000065100000000, -0.0000134100000000, -0.0000204500000000 ] - [ 0.0000148600000000, 0.0000215300000000, 0.0000205500000000 ] - [ 0.0006244100000000, 0.0015029400000000, -0.0001336000000000 ] - [ 0.0003593500000000, 0.0000060900000000, -0.0000005600000000 ] - [ 0.0006175400000000, -0.0014875100000000, 0.0001319000000000 ] - [ -0.0000591700000000, 0.0000000000000000, -0.0000254900000000 ] - [ 0.0001307400000000, 0.0000000000000000, -0.0000003600000000 ] - [ -0.0000697200000000, 0.0000000000000000, 0.0000250000000000 ] - [ 0.0006244100000000, -0.0015029400000000, -0.0001336000000000 ] - [ 0.0003593500000000, -0.0000060900000000, -0.0000005600000000 ] - [ 0.0006175400000000, 0.0014875100000000, 0.0001319000000000 ] - [ -0.0000150200000000, 0.0000100500000000, 0.0000016000000000 ] - [ 0.0000410100000000, 0.0000057500000000, 0.0000000700000000 ] - [ -0.0000230300000000, -0.0000018600000000, -0.0000015600000000 ] - [ -0.0000010000000000, 0.0000000000000000, 0.0000025600000000 ] - [ 0.0000143900000000, 0.0000000000000000, 0.0000001700000000 ] - [ -0.0000124200000000, 0.0000000000000000, -0.0000025400000000 ] - [ -0.0000150200000000, -0.0000100500000000, 0.0000016000000000 ] - [ 0.0000410100000000, -0.0000057500000000, 0.0000000700000000 ] - [ -0.0000230300000000, 0.0000018600000000, -0.0000015600000000 ] - [ 0.0083241200000000, 0.0000000000000000, 0.0017139700000000 ] - [ -0.0010862400000000, 0.0000000000000000, -0.0015003200000000 ] - [ 0.0079733800000000, 0.0000000000000000, -0.0044216000000000 ] - [ 0.0002986200000000, -0.0004576200000000, -0.0018003200000000 ] - [ -0.0005221300000000, 0.0000217300000000, -0.0014930300000000 ] - [ 0.0003348200000000, 0.0004987300000000, -0.0011947100000000 ] - [ 0.0002986200000000, 0.0004576200000000, -0.0018003200000000 ] - [ -0.0005221300000000, -0.0000217300000000, -0.0014930300000000 ] - [ 0.0003348200000000, -0.0004987300000000, -0.0011947100000000 ] - [ 0.0000451900000000, 0.0000000000000000, -0.0013674500000000 ] - [ -0.0001411700000000, 0.0000000000000000, -0.0015012800000000 ] - [ 0.0000902000000000, 0.0000000000000000, -0.0016214100000000 ] - [ 0.0000355100000000, 0.0000032300000000, -0.0014709400000000 ] - [ -0.0001144800000000, 0.0000225700000000, -0.0014943200000000 ] - [ 0.0000764500000000, 0.0000376700000000, -0.0015255400000000 ] - [ 0.0000355100000000, -0.0000032300000000, -0.0014709400000000 ] - [ -0.0001144800000000, -0.0000225700000000, -0.0014943200000000 ] - [ 0.0000764500000000, -0.0000376700000000, -0.0015255400000000 ] - [ 0.0000565600000000, -0.0000229100000000, 0.0014942900000000 ] - [ -0.0000066000000000, -0.0000265400000000, 0.0014989800000000 ] - [ -0.0000483300000000, -0.0000150500000000, 0.0014966200000000 ] - [ 0.0000435400000000, 0.0000000000000000, 0.0015006200000000 ] - [ -0.0000003100000000, 0.0000000000000000, 0.0014906600000000 ] - [ -0.0000463100000000, 0.0000000000000000, 0.0014967800000000 ] - [ 0.0000565600000000, 0.0000229100000000, 0.0014942900000000 ] - [ -0.0000066000000000, 0.0000265400000000, 0.0014989800000000 ] - [ -0.0000483300000000, 0.0000150500000000, 0.0014966200000000 ] - [ 0.0048395500000000, -0.0000402600000000, 0.0015106700000000 ] - [ -0.0008014500000000, -0.0004211500000000, 0.0017669800000000 ] - [ -0.0008450700000000, 0.0003793700000000, 0.0012329300000000 ] - [ 0.0003545200000000, 0.0000000000000000, 0.0015012200000000 ] - [ -0.0001493900000000, 0.0000000000000000, 0.0015738300000000 ] - [ -0.0001961500000000, 0.0000000000000000, 0.0014169600000000 ] - [ 0.0048395500000000, 0.0000402600000000, 0.0015106700000000 ] - [ -0.0008014500000000, 0.0004211500000000, 0.0017669800000000 ] - [ -0.0008450700000000, -0.0003793700000000, 0.0012329300000000 ] - [ -0.0000189200000000, 0.0000000000000000, -0.0018782700000000 ] - [ 0.0000434600000000, 0.0000000000000000, -0.0018900800000000 ] - [ -0.0000222000000000, 0.0000000000000000, -0.0019181000000000 ] - [ -0.0000199800000000, 0.0000026100000000, -0.0018921900000000 ] - [ 0.0000441800000000, -0.0000018300000000, -0.0018983000000000 ] - [ -0.0000212300000000, -0.0000049200000000, -0.0019017600000000 ] - [ -0.0000199800000000, -0.0000026100000000, -0.0018921900000000 ] - [ 0.0000441800000000, 0.0000018300000000, -0.0018983000000000 ] - [ -0.0000212300000000, 0.0000049200000000, -0.0019017600000000 ] - [ 0.0012992100000000, 0.0000000000000000, -0.0041172700000000 ] - [ 0.0004570800000000, 0.0000000000000000, -0.0018907600000000 ] - [ 0.0012959900000000, 0.0000000000000000, 0.0003060400000000 ] - [ -0.0002209900000000, 0.0000980100000000, -0.0019244900000000 ] - [ 0.0001792500000000, -0.0000017000000000, -0.0018985800000000 ] - [ -0.0002204400000000, -0.0001009000000000, -0.0018689800000000 ] - [ -0.0002209900000000, -0.0000980100000000, -0.0019244900000000 ] - [ 0.0001792500000000, 0.0000017000000000, -0.0018985800000000 ] - [ -0.0002204400000000, 0.0001009000000000, -0.0018689800000000 ] - [ -0.0008226600000000, -0.0000043000000000, 0.0018872300000000 ] - [ 0.0005237300000000, 0.0004762900000000, 0.0020875500000000 ] - [ 0.0005242000000000, -0.0004705700000000, 0.0017050800000000 ] - [ -0.0001580800000000, 0.0000000000000000, 0.0018903500000000 ] - [ 0.0000728800000000, 0.0000000000000000, 0.0019082300000000 ] - [ 0.0000776500000000, 0.0000000000000000, 0.0018886600000000 ] - [ -0.0008226600000000, 0.0000043000000000, 0.0018872300000000 ] - [ 0.0005237300000000, -0.0004762900000000, 0.0020875500000000 ] - [ 0.0005242000000000, 0.0004705700000000, 0.0017050800000000 ] - [ -0.0000687400000000, 0.0000016300000000, 0.0018979800000000 ] - [ 0.0000591500000000, 0.0000451500000000, 0.0018180200000000 ] - [ 0.0000613800000000, -0.0000435000000000, 0.0019747900000000 ] - [ -0.0000334700000000, 0.0000000000000000, 0.0018898900000000 ] - [ 0.0000099400000000, 0.0000000000000000, 0.0018836900000000 ] - [ 0.0000137200000000, 0.0000000000000000, 0.0019126900000000 ] - [ -0.0000687400000000, -0.0000016300000000, 0.0018979800000000 ] - [ 0.0000591500000000, -0.0000451500000000, 0.0018180200000000 ] - [ 0.0000613800000000, 0.0000435000000000, 0.0019747900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0288489500000000 ] - [ 0.0002023300000000, 0.0000000000000000, -0.0005521100000000 ] - [ -0.0002023300000000, 0.0000000000000000, -0.0005521100000000 ] - [ 0.0000000000000000, -0.0002148700000000, -0.0005506600000000 ] - [ 0.0000012000000000, -0.0000100900000000, -0.0001922200000000 ] - [ -0.0000012000000000, -0.0000100900000000, -0.0001922200000000 ] - [ 0.0000000000000000, 0.0002148700000000, -0.0005506600000000 ] - [ 0.0000012000000000, 0.0000100900000000, -0.0001922200000000 ] - [ -0.0000012000000000, 0.0000100900000000, -0.0001922200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001494900000000 ] - [ 0.0000138600000000, 0.0000000000000000, 0.0001319300000000 ] - [ -0.0000138600000000, 0.0000000000000000, 0.0001319300000000 ] - [ 0.0000000000000000, -0.0000251900000000, 0.0001320200000000 ] - [ 0.0000165000000000, -0.0000245200000000, 0.0001263500000000 ] - [ -0.0000165000000000, -0.0000245200000000, 0.0001263500000000 ] - [ 0.0000000000000000, 0.0000251900000000, 0.0001320200000000 ] - [ 0.0000165000000000, 0.0000245200000000, 0.0001263500000000 ] - [ -0.0000165000000000, 0.0000245200000000, 0.0001263500000000 ] - [ -0.0001330800000000, 0.0001323200000000, -0.0006940500000000 ] - [ 0.0000000000000000, 0.0000310900000000, -0.0002163200000000 ] - [ 0.0001330800000000, 0.0001323200000000, -0.0006940500000000 ] - [ -0.0000195100000000, 0.0000000000000000, -0.0002158500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001333900000000 ] - [ 0.0000195100000000, 0.0000000000000000, -0.0002158500000000 ] - [ -0.0001330800000000, -0.0001323200000000, -0.0006940500000000 ] - [ 0.0000000000000000, -0.0000310900000000, -0.0002163200000000 ] - [ 0.0001330800000000, -0.0001323200000000, -0.0006940500000000 ] - [ 0.0000056200000000, 0.0000024200000000, 0.0001411500000000 ] - [ 0.0000000000000000, 0.0000031200000000, 0.0001284700000000 ] - [ -0.0000056200000000, 0.0000024200000000, 0.0001411500000000 ] - [ 0.0000081900000000, 0.0000000000000000, 0.0001286300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001004500000000 ] - [ -0.0000081900000000, 0.0000000000000000, 0.0001286300000000 ] - [ 0.0000056200000000, -0.0000024200000000, 0.0001411500000000 ] - [ 0.0000000000000000, -0.0000031200000000, 0.0001284700000000 ] - [ -0.0000056200000000, -0.0000024200000000, 0.0001411500000000 ] - [ 0.0030056400000000, 0.0000000000000000, 0.0041595700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011307000000000 ] - [ -0.0030056400000000, 0.0000000000000000, 0.0041595700000000 ] - [ -0.0003236000000000, -0.0003443700000000, -0.0007895900000000 ] - [ 0.0000000000000000, -0.0001206000000000, -0.0011438800000000 ] - [ 0.0003236000000000, -0.0003443700000000, -0.0007895900000000 ] - [ -0.0003236000000000, 0.0003443700000000, -0.0007895900000000 ] - [ 0.0000000000000000, 0.0001206000000000, -0.0011438800000000 ] - [ 0.0003236000000000, 0.0003443700000000, -0.0007895900000000 ] - [ -0.0000100500000000, 0.0000000000000000, -0.0018725000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017368700000000 ] - [ 0.0000100500000000, 0.0000000000000000, -0.0018725000000000 ] - [ -0.0000103300000000, 0.0000986200000000, -0.0017485100000000 ] - [ 0.0000000000000000, 0.0001066200000000, -0.0016848700000000 ] - [ 0.0000103300000000, 0.0000986200000000, -0.0017485100000000 ] - [ -0.0000103300000000, -0.0000986200000000, -0.0017485100000000 ] - [ 0.0000000000000000, -0.0001066200000000, -0.0016848700000000 ] - [ 0.0000103300000000, -0.0000986200000000, -0.0017485100000000 ] - [ 0.0000000000000000, -0.0000351400000000, 0.0011038700000000 ] - [ -0.0000578100000000, -0.0000305500000000, 0.0012366700000000 ] - [ 0.0000578100000000, -0.0000305500000000, 0.0012366700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012539000000000 ] - [ -0.0000616700000000, 0.0000000000000000, 0.0012925300000000 ] - [ 0.0000616700000000, 0.0000000000000000, 0.0012925300000000 ] - [ 0.0000000000000000, 0.0000351400000000, 0.0011038700000000 ] - [ -0.0000578100000000, 0.0000305500000000, 0.0012366700000000 ] - [ 0.0000578100000000, 0.0000305500000000, 0.0012366700000000 ] - [ 0.0000000000000000, -0.0029110000000000, 0.0070805700000000 ] - [ 0.0003869400000000, 0.0002809400000000, 0.0021925700000000 ] - [ -0.0003869400000000, 0.0002809400000000, 0.0021925700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018593400000000 ] - [ 0.0001655700000000, 0.0000000000000000, 0.0018323600000000 ] - [ -0.0001655700000000, 0.0000000000000000, 0.0018323600000000 ] - [ 0.0000000000000000, 0.0029110000000000, 0.0070805700000000 ] - [ 0.0003869400000000, -0.0002809400000000, 0.0021925700000000 ] - [ -0.0003869400000000, -0.0002809400000000, 0.0021925700000000 ] - [ 0.0000343700000000, 0.0000000000000000, -0.0017521200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017913000000000 ] - [ -0.0000343700000000, 0.0000000000000000, -0.0017521200000000 ] - [ 0.0000480500000000, 0.0000404900000000, -0.0017309900000000 ] - [ 0.0000000000000000, -0.0000011300000000, -0.0018115700000000 ] - [ -0.0000480500000000, 0.0000404900000000, -0.0017309900000000 ] - [ 0.0000480500000000, -0.0000404900000000, -0.0017309900000000 ] - [ 0.0000000000000000, 0.0000011300000000, -0.0018115700000000 ] - [ -0.0000480500000000, -0.0000404900000000, -0.0017309900000000 ] - [ -0.0020425400000000, 0.0000000000000000, -0.0000784100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021531700000000 ] - [ 0.0020425400000000, 0.0000000000000000, -0.0000784100000000 ] - [ -0.0002171100000000, -0.0002135700000000, -0.0020246300000000 ] - [ 0.0000000000000000, -0.0000252800000000, -0.0019965300000000 ] - [ 0.0002171100000000, -0.0002135700000000, -0.0020246300000000 ] - [ -0.0002171100000000, 0.0002135700000000, -0.0020246300000000 ] - [ 0.0000000000000000, 0.0000252800000000, -0.0019965300000000 ] - [ 0.0002171100000000, 0.0002135700000000, -0.0020246300000000 ] - [ 0.0000000000000000, 0.0020660200000000, 0.0037435900000000 ] - [ 0.0002105800000000, 0.0002189400000000, 0.0017710900000000 ] - [ -0.0002105800000000, 0.0002189400000000, 0.0017710900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016293100000000 ] - [ 0.0000214000000000, 0.0000000000000000, 0.0018029000000000 ] - [ -0.0000214000000000, 0.0000000000000000, 0.0018029000000000 ] - [ 0.0000000000000000, -0.0020660200000000, 0.0037435900000000 ] - [ 0.0002105800000000, -0.0002189400000000, 0.0017710900000000 ] - [ -0.0002105800000000, -0.0002189400000000, 0.0017710900000000 ] - [ 0.0000000000000000, -0.0000310600000000, 0.0020481700000000 ] - [ -0.0000422300000000, -0.0000461900000000, 0.0020653600000000 ] - [ 0.0000422300000000, -0.0000461900000000, 0.0020653600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019924800000000 ] - [ -0.0000024400000000, 0.0000000000000000, 0.0019885500000000 ] - [ 0.0000024400000000, 0.0000000000000000, 0.0019885500000000 ] - [ 0.0000000000000000, 0.0000310600000000, 0.0020481700000000 ] - [ -0.0000422300000000, 0.0000461900000000, 0.0020653600000000 ] - [ 0.0000422300000000, 0.0000461900000000, 0.0020653600000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0079368100000000, 0.0000000000000000, 0.0028286900000000 ] - [ 0.0083555600000000, 0.0000000000000000, -0.0030918400000000 ] - [ -0.0010807800000000, 0.0000000000000000, 0.0000014100000000 ] - [ 0.0003157400000000, 0.0003946400000000, -0.0003011000000000 ] - [ 0.0003133000000000, -0.0004042400000000, 0.0003034800000000 ] - [ -0.0005182000000000, -0.0000040100000000, 0.0000003700000000 ] - [ 0.0003157400000000, -0.0003946400000000, -0.0003011000000000 ] - [ 0.0003133000000000, 0.0004042400000000, 0.0003034800000000 ] - [ -0.0005182000000000, 0.0000040100000000, 0.0000003700000000 ] - [ 0.0000676600000000, 0.0000000000000000, 0.0000122800000000 ] - [ 0.0000620600000000, 0.0000000000000000, -0.0000129700000000 ] - [ -0.0001357400000000, 0.0000000000000000, -0.0000004800000000 ] - [ 0.0000560300000000, 0.0000000100000000, 0.0000098000000000 ] - [ 0.0000515000000000, -0.0000098400000000, -0.0000105500000000 ] - [ -0.0001106000000000, -0.0000041400000000, -0.0000001400000000 ] - [ 0.0000560300000000, -0.0000000100000000, 0.0000098000000000 ] - [ 0.0000515000000000, 0.0000098400000000, -0.0000105500000000 ] - [ -0.0001106000000000, 0.0000041400000000, -0.0000001400000000 ] - [ 0.0048432800000000, -0.0000078900000000, 0.0000087200000000 ] - [ -0.0008227500000000, -0.0004717100000000, 0.0003664800000000 ] - [ -0.0008280900000000, 0.0004830400000000, -0.0003647600000000 ] - [ 0.0003603300000000, 0.0000000000000000, 0.0000004500000000 ] - [ -0.0001729700000000, 0.0000000000000000, 0.0001434200000000 ] - [ -0.0001787600000000, 0.0000000000000000, -0.0001425800000000 ] - [ 0.0048432800000000, 0.0000078900000000, 0.0000087200000000 ] - [ -0.0008227500000000, 0.0004717100000000, 0.0003664800000000 ] - [ -0.0008280900000000, -0.0004830400000000, -0.0003647600000000 ] - [ 0.0000604300000000, 0.0000041900000000, -0.0000003500000000 ] - [ -0.0000276900000000, -0.0000117000000000, -0.0000786200000000 ] - [ -0.0000316600000000, 0.0000212300000000, 0.0000779300000000 ] - [ 0.0000490600000000, 0.0000000000000000, -0.0000005700000000 ] - [ -0.0000235200000000, 0.0000000000000000, -0.0000842000000000 ] - [ -0.0000290400000000, 0.0000000000000000, 0.0000839700000000 ] - [ 0.0000604300000000, -0.0000041900000000, -0.0000003500000000 ] - [ -0.0000276900000000, 0.0000117000000000, -0.0000786200000000 ] - [ -0.0000316600000000, -0.0000212300000000, 0.0000779300000000 ] - [ -0.0579807100000000, 0.0000000000000000, -0.0013464900000000 ] - [ 0.0069325200000000, 0.0000000000000000, -0.0016116500000000 ] - [ 0.0068701000000000, 0.0000000000000000, -0.0013893500000000 ] - [ -0.0029578100000000, 0.0000153400000000, -0.0014964700000000 ] - [ 0.0015679300000000, 0.0009969400000000, -0.0020848500000000 ] - [ 0.0015860700000000, -0.0009524300000000, -0.0008926300000000 ] - [ -0.0029578100000000, -0.0000153400000000, -0.0014964700000000 ] - [ 0.0015679300000000, -0.0009969400000000, -0.0020848500000000 ] - [ 0.0015860700000000, 0.0009524300000000, -0.0008926300000000 ] - [ -0.0001002000000000, 0.0000000000000000, -0.0014859700000000 ] - [ 0.0000402100000000, 0.0000000000000000, -0.0014169700000000 ] - [ 0.0000629400000000, 0.0000000000000000, -0.0015615100000000 ] - [ -0.0000985100000000, 0.0000204000000000, -0.0014897100000000 ] - [ 0.0000392400000000, 0.0000116900000000, -0.0013998700000000 ] - [ 0.0000595400000000, 0.0000315200000000, -0.0015767800000000 ] - [ -0.0000985100000000, -0.0000204000000000, -0.0014897100000000 ] - [ 0.0000392400000000, -0.0000116900000000, -0.0013998700000000 ] - [ 0.0000595400000000, -0.0000315200000000, -0.0015767800000000 ] - [ -0.0002295300000000, -0.0000395200000000, 0.0011633500000000 ] - [ -0.0002081600000000, -0.0000038300000000, 0.0018156000000000 ] - [ 0.0004411400000000, -0.0000198700000000, 0.0014908900000000 ] - [ -0.0002307200000000, 0.0000000000000000, 0.0013656600000000 ] - [ -0.0002056500000000, 0.0000000000000000, 0.0016154200000000 ] - [ 0.0004408400000000, 0.0000000000000000, 0.0014868200000000 ] - [ -0.0002295300000000, 0.0000395200000000, 0.0011633500000000 ] - [ -0.0002081600000000, 0.0000038300000000, 0.0018156000000000 ] - [ 0.0004411400000000, 0.0000198700000000, 0.0014908900000000 ] - [ 0.0009475500000000, -0.0038683900000000, 0.0057701300000000 ] - [ 0.0009772800000000, 0.0038378700000000, -0.0028211500000000 ] - [ 0.0012595000000000, -0.0000205800000000, 0.0014896300000000 ] - [ -0.0002794200000000, 0.0000000000000000, 0.0018602600000000 ] - [ -0.0002577300000000, 0.0000000000000000, 0.0011188700000000 ] - [ 0.0005598600000000, 0.0000000000000000, 0.0014864600000000 ] - [ 0.0009475500000000, 0.0038683900000000, 0.0057701300000000 ] - [ 0.0009772800000000, -0.0038378700000000, -0.0028211500000000 ] - [ 0.0012595000000000, 0.0000205800000000, 0.0014896300000000 ] - [ 0.0002299200000000, 0.0000000000000000, -0.0019016400000000 ] - [ -0.0001476500000000, 0.0000000000000000, -0.0021309700000000 ] - [ -0.0001486200000000, 0.0000000000000000, -0.0016657900000000 ] - [ 0.0002278800000000, -0.0000016500000000, -0.0019014500000000 ] - [ -0.0001214200000000, -0.0000764900000000, -0.0020976900000000 ] - [ -0.0001223500000000, 0.0000737100000000, -0.0017031400000000 ] - [ 0.0002278800000000, 0.0000016500000000, -0.0019014500000000 ] - [ -0.0001214200000000, 0.0000764900000000, -0.0020976900000000 ] - [ -0.0001223500000000, -0.0000737100000000, -0.0017031400000000 ] - [ 0.0017580600000000, 0.0000000000000000, -0.0018983500000000 ] - [ -0.0006944900000000, 0.0000000000000000, -0.0011960800000000 ] - [ -0.0006988900000000, 0.0000000000000000, -0.0025987900000000 ] - [ 0.0004551400000000, -0.0000001100000000, -0.0019002400000000 ] - [ -0.0002572900000000, -0.0001827800000000, -0.0017262500000000 ] - [ -0.0002581400000000, 0.0001801500000000, -0.0020745500000000 ] - [ 0.0004551400000000, 0.0000001100000000, -0.0019002400000000 ] - [ -0.0002572900000000, 0.0001827800000000, -0.0017262500000000 ] - [ -0.0002581400000000, -0.0001801500000000, -0.0020745500000000 ] - [ 0.0043595300000000, -0.0024593800000000, -0.0013119200000000 ] - [ 0.0044769000000000, 0.0025868000000000, 0.0052051500000000 ] - [ -0.0010975700000000, 0.0000002000000000, 0.0018993400000000 ] - [ 0.0002062000000000, 0.0000000000000000, 0.0015760000000000 ] - [ 0.0002031400000000, 0.0000000000000000, 0.0022204400000000 ] - [ -0.0004634500000000, 0.0000000000000000, 0.0019019700000000 ] - [ 0.0043595300000000, 0.0024593800000000, -0.0013119200000000 ] - [ 0.0044769000000000, -0.0025868000000000, 0.0052051500000000 ] - [ -0.0010975700000000, -0.0000002000000000, 0.0018993400000000 ] - [ 0.0000477300000000, -0.0000051200000000, 0.0019220300000000 ] - [ 0.0000469300000000, 0.0000077600000000, 0.0018788600000000 ] - [ -0.0000958600000000, 0.0000008700000000, 0.0018995500000000 ] - [ 0.0000324500000000, 0.0000000000000000, 0.0018954800000000 ] - [ 0.0000306300000000, 0.0000000000000000, 0.0018989500000000 ] - [ -0.0000640100000000, 0.0000000000000000, 0.0019014900000000 ] - [ 0.0000477300000000, 0.0000051200000000, 0.0019220300000000 ] - [ 0.0000469300000000, -0.0000077600000000, 0.0018788600000000 ] - [ -0.0000958600000000, -0.0000008700000000, 0.0018995500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0029903800000000, 0.0000000000000000, 0.0055823500000000 ] - [ -0.0029903800000000, 0.0000000000000000, 0.0055823500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003637900000000 ] - [ -0.0003054600000000, 0.0002659600000000, 0.0007015400000000 ] - [ 0.0003054600000000, 0.0002659600000000, 0.0007015400000000 ] - [ 0.0000000000000000, 0.0000777600000000, 0.0003440700000000 ] - [ -0.0003054600000000, -0.0002659600000000, 0.0007015400000000 ] - [ 0.0003054600000000, -0.0002659600000000, 0.0007015400000000 ] - [ 0.0000000000000000, -0.0000777600000000, 0.0003440700000000 ] - [ 0.0001274600000000, 0.0000000000000000, -0.0003851300000000 ] - [ -0.0001274600000000, 0.0000000000000000, -0.0003851300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002410600000000 ] - [ 0.0000259600000000, -0.0000007900000000, -0.0002557800000000 ] - [ -0.0000259600000000, -0.0000007900000000, -0.0002557800000000 ] - [ 0.0000000000000000, -0.0000038100000000, -0.0001957600000000 ] - [ 0.0000259600000000, 0.0000007900000000, -0.0002557800000000 ] - [ -0.0000259600000000, 0.0000007900000000, -0.0002557800000000 ] - [ 0.0000000000000000, 0.0000038100000000, -0.0001957600000000 ] - [ 0.0000000000000000, -0.0029903800000000, 0.0055823500000000 ] - [ 0.0002659600000000, 0.0003054600000000, 0.0007015400000000 ] - [ -0.0002659600000000, 0.0003054600000000, 0.0007015400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003637900000000 ] - [ 0.0000777600000000, 0.0000000000000000, 0.0003440700000000 ] - [ -0.0000777600000000, 0.0000000000000000, 0.0003440700000000 ] - [ 0.0000000000000000, 0.0029903800000000, 0.0055823500000000 ] - [ 0.0002659600000000, -0.0003054600000000, 0.0007015400000000 ] - [ -0.0002659600000000, -0.0003054600000000, 0.0007015400000000 ] - [ 0.0000000000000000, -0.0001274600000000, -0.0003851300000000 ] - [ -0.0000007900000000, -0.0000259600000000, -0.0002557800000000 ] - [ 0.0000007900000000, -0.0000259600000000, -0.0002557800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002410600000000 ] - [ -0.0000038100000000, 0.0000000000000000, -0.0001957600000000 ] - [ 0.0000038100000000, 0.0000000000000000, -0.0001957600000000 ] - [ 0.0000000000000000, 0.0001274600000000, -0.0003851300000000 ] - [ -0.0000007900000000, 0.0000259600000000, -0.0002557800000000 ] - [ 0.0000007900000000, 0.0000259600000000, -0.0002557800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0401215400000000 ] - [ 0.0001033000000000, 0.0000000000000000, -0.0039614500000000 ] - [ -0.0001033000000000, 0.0000000000000000, -0.0039614500000000 ] - [ 0.0000000000000000, 0.0001033000000000, -0.0039614500000000 ] - [ 0.0006035900000000, 0.0006035900000000, -0.0027757400000000 ] - [ -0.0006035900000000, 0.0006035900000000, -0.0027757400000000 ] - [ 0.0000000000000000, -0.0001033000000000, -0.0039614500000000 ] - [ 0.0006035900000000, -0.0006035900000000, -0.0027757400000000 ] - [ -0.0006035900000000, -0.0006035900000000, -0.0027757400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002493600000000 ] - [ -0.0000695700000000, 0.0000000000000000, -0.0009327700000000 ] - [ 0.0000695700000000, 0.0000000000000000, -0.0009327700000000 ] - [ 0.0000000000000000, -0.0000695700000000, -0.0009327700000000 ] - [ -0.0000800400000000, -0.0000800400000000, -0.0010829000000000 ] - [ 0.0000800400000000, -0.0000800400000000, -0.0010829000000000 ] - [ 0.0000000000000000, 0.0000695700000000, -0.0009327700000000 ] - [ -0.0000800400000000, 0.0000800400000000, -0.0010829000000000 ] - [ 0.0000800400000000, 0.0000800400000000, -0.0010829000000000 ] - [ -0.0003212400000000, 0.0003212400000000, 0.0021351900000000 ] - [ 0.0003212400000000, 0.0003212400000000, 0.0021351900000000 ] - [ 0.0000000000000000, 0.0001242600000000, 0.0018908900000000 ] - [ -0.0001242600000000, 0.0000000000000000, 0.0018908900000000 ] - [ 0.0001242600000000, 0.0000000000000000, 0.0018908900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018066100000000 ] - [ -0.0003212400000000, -0.0003212400000000, 0.0021351900000000 ] - [ 0.0003212400000000, -0.0003212400000000, 0.0021351900000000 ] - [ 0.0000000000000000, -0.0001242600000000, 0.0018908900000000 ] - [ 0.0042858600000000, -0.0042858600000000, 0.0033645800000000 ] - [ -0.0042858600000000, -0.0042858600000000, 0.0033645800000000 ] - [ 0.0000000000000000, -0.0003722300000000, 0.0008315200000000 ] - [ 0.0003722300000000, 0.0000000000000000, 0.0008315200000000 ] - [ -0.0003722300000000, 0.0000000000000000, 0.0008315200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008982600000000 ] - [ 0.0042858600000000, 0.0042858600000000, 0.0033645800000000 ] - [ -0.0042858600000000, 0.0042858600000000, 0.0033645800000000 ] - [ 0.0000000000000000, 0.0003722300000000, 0.0008315200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026934700000000 ] - [ -0.0001006400000000, 0.0000000000000000, -0.0021625400000000 ] - [ 0.0001006400000000, 0.0000000000000000, -0.0021625400000000 ] - [ 0.0000000000000000, -0.0001006400000000, -0.0021625400000000 ] - [ -0.0000235300000000, -0.0000235300000000, -0.0020367000000000 ] - [ 0.0000235300000000, -0.0000235300000000, -0.0020367000000000 ] - [ 0.0000000000000000, 0.0001006400000000, -0.0021625400000000 ] - [ -0.0000235300000000, 0.0000235300000000, -0.0020367000000000 ] - [ 0.0000235300000000, 0.0000235300000000, -0.0020367000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051894500000000 ] - [ 0.0005989000000000, 0.0000000000000000, -0.0018430900000000 ] - [ -0.0005989000000000, 0.0000000000000000, -0.0018430900000000 ] - [ 0.0000000000000000, 0.0005989000000000, -0.0018430900000000 ] - [ 0.0002250100000000, 0.0002250100000000, -0.0017913100000000 ] - [ -0.0002250100000000, 0.0002250100000000, -0.0017913100000000 ] - [ 0.0000000000000000, -0.0005989000000000, -0.0018430900000000 ] - [ 0.0002250100000000, -0.0002250100000000, -0.0017913100000000 ] - [ -0.0002250100000000, -0.0002250100000000, -0.0017913100000000 ] - [ -0.0030803300000000, 0.0030803300000000, 0.0069474900000000 ] - [ 0.0030803300000000, 0.0030803300000000, 0.0069474900000000 ] - [ 0.0000000000000000, 0.0001796800000000, 0.0023788300000000 ] - [ -0.0001796800000000, 0.0000000000000000, 0.0023788300000000 ] - [ 0.0001796800000000, 0.0000000000000000, 0.0023788300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020412600000000 ] - [ -0.0030803300000000, -0.0030803300000000, 0.0069474900000000 ] - [ 0.0030803300000000, -0.0030803300000000, 0.0069474900000000 ] - [ 0.0000000000000000, -0.0001796800000000, 0.0023788300000000 ] - [ -0.0000799900000000, 0.0000799900000000, 0.0015002400000000 ] - [ 0.0000799900000000, 0.0000799900000000, 0.0015002400000000 ] - [ 0.0000000000000000, 0.0000129400000000, 0.0016812500000000 ] - [ -0.0000129400000000, 0.0000000000000000, 0.0016812500000000 ] - [ 0.0000129400000000, 0.0000000000000000, 0.0016812500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017400300000000 ] - [ -0.0000799900000000, -0.0000799900000000, 0.0015002400000000 ] - [ 0.0000799900000000, -0.0000799900000000, 0.0015002400000000 ] - [ 0.0000000000000000, -0.0000129400000000, 0.0016812500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0031423300000000, 0.0000000000000000, -0.0056577700000000 ] - [ 0.0031423300000000, 0.0000000000000000, -0.0056577700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003649000000000 ] - [ 0.0003006700000000, -0.0002683100000000, -0.0007013200000000 ] - [ -0.0003006700000000, -0.0002683100000000, -0.0007013200000000 ] - [ 0.0000000000000000, -0.0000784800000000, -0.0003445600000000 ] - [ 0.0003006700000000, 0.0002683100000000, -0.0007013200000000 ] - [ -0.0003006700000000, 0.0002683100000000, -0.0007013200000000 ] - [ 0.0000000000000000, 0.0000784800000000, -0.0003445600000000 ] - [ -0.0001261700000000, 0.0000000000000000, 0.0003833100000000 ] - [ 0.0001261700000000, 0.0000000000000000, 0.0003833100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002410700000000 ] - [ -0.0000283900000000, -0.0000032800000000, 0.0002560700000000 ] - [ 0.0000283900000000, -0.0000032800000000, 0.0002560700000000 ] - [ 0.0000000000000000, 0.0000023000000000, 0.0001962900000000 ] - [ -0.0000283900000000, 0.0000032800000000, 0.0002560700000000 ] - [ 0.0000283900000000, 0.0000032800000000, 0.0002560700000000 ] - [ 0.0000000000000000, -0.0000023000000000, 0.0001962900000000 ] - [ 0.0000000000000000, 0.0031423300000000, -0.0056577700000000 ] - [ -0.0002683100000000, -0.0003006700000000, -0.0007013200000000 ] - [ 0.0002683100000000, -0.0003006700000000, -0.0007013200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003649000000000 ] - [ -0.0000784800000000, 0.0000000000000000, -0.0003445600000000 ] - [ 0.0000784800000000, 0.0000000000000000, -0.0003445600000000 ] - [ 0.0000000000000000, -0.0031423300000000, -0.0056577700000000 ] - [ -0.0002683100000000, 0.0003006700000000, -0.0007013200000000 ] - [ 0.0002683100000000, 0.0003006700000000, -0.0007013200000000 ] - [ 0.0000000000000000, 0.0001261700000000, 0.0003833100000000 ] - [ -0.0000032800000000, 0.0000283900000000, 0.0002560700000000 ] - [ 0.0000032800000000, 0.0000283900000000, 0.0002560700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002410700000000 ] - [ 0.0000023000000000, 0.0000000000000000, 0.0001962900000000 ] - [ -0.0000023000000000, 0.0000000000000000, 0.0001962900000000 ] - [ 0.0000000000000000, -0.0001261700000000, 0.0003833100000000 ] - [ -0.0000032800000000, -0.0000283900000000, 0.0002560700000000 ] - [ 0.0000032800000000, -0.0000283900000000, 0.0002560700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0373602200000000 ] - [ -0.0001108300000000, 0.0000000000000000, 0.0009727400000000 ] - [ 0.0001108300000000, 0.0000000000000000, 0.0009727400000000 ] - [ 0.0000000000000000, -0.0001108300000000, 0.0009727400000000 ] - [ -0.0005925200000000, -0.0005925200000000, -0.0002013600000000 ] - [ 0.0005925200000000, -0.0005925200000000, -0.0002013600000000 ] - [ 0.0000000000000000, 0.0001108300000000, 0.0009727400000000 ] - [ -0.0005925200000000, 0.0005925200000000, -0.0002013600000000 ] - [ 0.0005925200000000, 0.0005925200000000, -0.0002013600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027229200000000 ] - [ 0.0000814900000000, 0.0000000000000000, -0.0020484800000000 ] - [ -0.0000814900000000, 0.0000000000000000, -0.0020484800000000 ] - [ 0.0000000000000000, 0.0000814900000000, -0.0020484800000000 ] - [ 0.0000929500000000, 0.0000929500000000, -0.0018958200000000 ] - [ -0.0000929500000000, 0.0000929500000000, -0.0018958200000000 ] - [ 0.0000000000000000, -0.0000814900000000, -0.0020484800000000 ] - [ 0.0000929500000000, -0.0000929500000000, -0.0018958200000000 ] - [ -0.0000929500000000, -0.0000929500000000, -0.0018958200000000 ] - [ 0.0003271100000000, -0.0003271100000000, 0.0008426000000000 ] - [ -0.0003271100000000, -0.0003271100000000, 0.0008426000000000 ] - [ 0.0000000000000000, -0.0001319300000000, 0.0010901700000000 ] - [ 0.0001319300000000, 0.0000000000000000, 0.0010901700000000 ] - [ -0.0001319300000000, 0.0000000000000000, 0.0010901700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011669000000000 ] - [ 0.0003271100000000, 0.0003271100000000, 0.0008426000000000 ] - [ -0.0003271100000000, 0.0003271100000000, 0.0008426000000000 ] - [ 0.0000000000000000, 0.0001319300000000, 0.0010901700000000 ] - [ -0.0043094900000000, 0.0043094900000000, -0.0003863700000000 ] - [ 0.0043094900000000, 0.0043094900000000, -0.0003863700000000 ] - [ 0.0000000000000000, 0.0003626600000000, 0.0021512800000000 ] - [ -0.0003626600000000, 0.0000000000000000, 0.0021512800000000 ] - [ 0.0003626600000000, 0.0000000000000000, 0.0021512800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020761100000000 ] - [ -0.0043094900000000, -0.0043094900000000, -0.0003863700000000 ] - [ 0.0043094900000000, -0.0043094900000000, -0.0003863700000000 ] - [ 0.0000000000000000, -0.0003626600000000, 0.0021512800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011204800000000 ] - [ 0.0000989300000000, 0.0000000000000000, -0.0016294000000000 ] - [ -0.0000989300000000, 0.0000000000000000, -0.0016294000000000 ] - [ 0.0000000000000000, 0.0000989300000000, -0.0016294000000000 ] - [ 0.0000222300000000, 0.0000222300000000, -0.0017582200000000 ] - [ -0.0000222300000000, 0.0000222300000000, -0.0017582200000000 ] - [ 0.0000000000000000, -0.0000989300000000, -0.0016294000000000 ] - [ 0.0000222300000000, -0.0000222300000000, -0.0017582200000000 ] - [ -0.0000222300000000, -0.0000222300000000, -0.0017582200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014361900000000 ] - [ -0.0005971700000000, 0.0000000000000000, -0.0019564600000000 ] - [ 0.0005971700000000, 0.0000000000000000, -0.0019564600000000 ] - [ 0.0000000000000000, -0.0005971700000000, -0.0019564600000000 ] - [ -0.0002261400000000, -0.0002261400000000, -0.0020057300000000 ] - [ 0.0002261400000000, -0.0002261400000000, -0.0020057300000000 ] - [ 0.0000000000000000, 0.0005971700000000, -0.0019564600000000 ] - [ -0.0002261400000000, 0.0002261400000000, -0.0020057300000000 ] - [ 0.0002261400000000, 0.0002261400000000, -0.0020057300000000 ] - [ 0.0030079300000000, -0.0030079300000000, -0.0031234200000000 ] - [ -0.0030079300000000, -0.0030079300000000, -0.0031234200000000 ] - [ 0.0000000000000000, -0.0001792500000000, 0.0014137400000000 ] - [ 0.0001792500000000, 0.0000000000000000, 0.0014137400000000 ] - [ -0.0001792500000000, 0.0000000000000000, 0.0014137400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017572500000000 ] - [ 0.0030079300000000, 0.0030079300000000, -0.0031234200000000 ] - [ -0.0030079300000000, 0.0030079300000000, -0.0031234200000000 ] - [ 0.0000000000000000, 0.0001792500000000, 0.0014137400000000 ] - [ 0.0000806300000000, -0.0000806300000000, 0.0022969600000000 ] - [ -0.0000806300000000, -0.0000806300000000, 0.0022969600000000 ] - [ 0.0000000000000000, -0.0000127800000000, 0.0021101000000000 ] - [ 0.0000127800000000, 0.0000000000000000, 0.0021101000000000 ] - [ -0.0000127800000000, 0.0000000000000000, 0.0021101000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020578700000000 ] - [ 0.0000806300000000, 0.0000806300000000, 0.0022969600000000 ] - [ -0.0000806300000000, 0.0000806300000000, 0.0022969600000000 ] - [ 0.0000000000000000, 0.0000127800000000, 0.0021101000000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000204900000000, 0.0000000000000000, 0.0000325800000000 ] - [ -0.0000263900000000, 0.0000000000000000, -0.0000326600000000 ] - [ 0.0000487200000000, 0.0000000000000000, -0.0000001700000000 ] - [ -0.0000205700000000, -0.0000501100000000, 0.0000471400000000 ] - [ -0.0000249100000000, 0.0000405600000000, -0.0000472000000000 ] - [ 0.0000478300000000, -0.0000039900000000, -0.0000001400000000 ] - [ -0.0000205700000000, 0.0000501100000000, 0.0000471400000000 ] - [ -0.0000249100000000, -0.0000405600000000, -0.0000472000000000 ] - [ 0.0000478300000000, 0.0000039900000000, -0.0000001400000000 ] - [ 0.0012974400000000, 0.0000000000000000, -0.0020495500000000 ] - [ 0.0012920200000000, 0.0000000000000000, 0.0020586900000000 ] - [ 0.0004627100000000, 0.0000000000000000, 0.0000010200000000 ] - [ -0.0002187700000000, -0.0004773100000000, -0.0002175100000000 ] - [ -0.0002267100000000, 0.0004712700000000, 0.0002183700000000 ] - [ 0.0001828900000000, -0.0000032100000000, 0.0000003300000000 ] - [ -0.0002187700000000, 0.0004773100000000, -0.0002175100000000 ] - [ -0.0002267100000000, -0.0004712700000000, 0.0002183700000000 ] - [ 0.0001828900000000, 0.0000032100000000, 0.0000003300000000 ] - [ -0.0000652700000000, 0.0000040700000000, 0.0000000300000000 ] - [ 0.0000601800000000, 0.0000095000000000, -0.0000415000000000 ] - [ 0.0000562500000000, 0.0000001500000000, 0.0000411800000000 ] - [ -0.0000272000000000, 0.0000000000000000, 0.0000001600000000 ] - [ 0.0000116000000000, 0.0000000000000000, -0.0000007600000000 ] - [ 0.0000061100000000, 0.0000000000000000, 0.0000007000000000 ] - [ -0.0000652700000000, -0.0000040700000000, 0.0000000300000000 ] - [ 0.0000601800000000, -0.0000095000000000, -0.0000415000000000 ] - [ 0.0000562500000000, -0.0000001500000000, 0.0000411800000000 ] - [ -0.0008186900000000, -0.0000050700000000, -0.0000088400000000 ] - [ 0.0005236200000000, 0.0001056200000000, 0.0002121300000000 ] - [ 0.0005200100000000, -0.0000951900000000, -0.0002119800000000 ] - [ -0.0001528500000000, 0.0000000000000000, -0.0000007600000000 ] - [ 0.0000749300000000, 0.0000000000000000, 0.0000233100000000 ] - [ 0.0000700900000000, 0.0000000000000000, -0.0000235500000000 ] - [ -0.0008186900000000, 0.0000050700000000, -0.0000088400000000 ] - [ 0.0005236200000000, -0.0001056200000000, 0.0002121300000000 ] - [ 0.0005200100000000, 0.0000951900000000, -0.0002119800000000 ] - [ 0.0002062100000000, 0.0000000000000000, -0.0014909600000000 ] - [ -0.0001462100000000, 0.0000000000000000, -0.0013952100000000 ] - [ -0.0001242400000000, 0.0000000000000000, -0.0015899900000000 ] - [ 0.0002068600000000, 0.0000205500000000, -0.0014936000000000 ] - [ -0.0001211400000000, -0.0000517700000000, -0.0014668300000000 ] - [ -0.0001010500000000, 0.0000948400000000, -0.0015161900000000 ] - [ 0.0002068600000000, -0.0000205500000000, -0.0014936000000000 ] - [ -0.0001211400000000, 0.0000517700000000, -0.0014668300000000 ] - [ -0.0001010500000000, -0.0000948400000000, -0.0015161900000000 ] - [ 0.0017337300000000, 0.0000000000000000, -0.0014808100000000 ] - [ -0.0006938500000000, 0.0000000000000000, -0.0020958400000000 ] - [ -0.0006748700000000, 0.0000000000000000, -0.0008939500000000 ] - [ 0.0004336200000000, 0.0000229700000000, -0.0014925500000000 ] - [ -0.0002569000000000, -0.0001588200000000, -0.0017167000000000 ] - [ -0.0002371300000000, 0.0002011300000000, -0.0012698200000000 ] - [ 0.0004336200000000, -0.0000229700000000, -0.0014925500000000 ] - [ -0.0002569000000000, 0.0001588200000000, -0.0017167000000000 ] - [ -0.0002371300000000, -0.0002011300000000, -0.0012698200000000 ] - [ 0.0043560000000000, -0.0024809900000000, -0.0014994100000000 ] - [ 0.0045011900000000, 0.0025685900000000, 0.0045922100000000 ] - [ -0.0011191700000000, -0.0000255200000000, 0.0014920100000000 ] - [ 0.0002027600000000, 0.0000000000000000, 0.0013185300000000 ] - [ 0.0002322300000000, 0.0000000000000000, 0.0016721100000000 ] - [ -0.0004867000000000, 0.0000000000000000, 0.0014901300000000 ] - [ 0.0043560000000000, 0.0024809900000000, -0.0014994100000000 ] - [ 0.0045011900000000, -0.0025685900000000, 0.0045922100000000 ] - [ -0.0011191700000000, 0.0000255200000000, 0.0014920100000000 ] - [ 0.0000486600000000, -0.0000288200000000, 0.0014084200000000 ] - [ 0.0000691500000000, -0.0000139300000000, 0.0015739500000000 ] - [ -0.0001180100000000, -0.0000204700000000, 0.0014933700000000 ] - [ 0.0000321200000000, 0.0000000000000000, 0.0014837900000000 ] - [ 0.0000546900000000, 0.0000000000000000, 0.0015010900000000 ] - [ -0.0000898500000000, 0.0000000000000000, 0.0014890700000000 ] - [ 0.0000486600000000, 0.0000288200000000, 0.0014084200000000 ] - [ 0.0000691500000000, 0.0000139300000000, 0.0015739500000000 ] - [ -0.0001180100000000, 0.0000204700000000, 0.0014933700000000 ] - [ -0.0320493000000000, 0.0000000000000000, -0.0021010700000000 ] - [ 0.0065466300000000, 0.0000000000000000, -0.0011487800000000 ] - [ 0.0064107400000000, 0.0000000000000000, -0.0026355600000000 ] - [ -0.0010496600000000, -0.0000140100000000, -0.0019043100000000 ] - [ 0.0002514300000000, 0.0002359900000000, -0.0019569600000000 ] - [ 0.0002517100000000, -0.0002381200000000, -0.0018487300000000 ] - [ -0.0010496600000000, 0.0000140100000000, -0.0019043100000000 ] - [ 0.0002514300000000, -0.0002359900000000, -0.0019569600000000 ] - [ 0.0002517100000000, 0.0002381200000000, -0.0018487300000000 ] - [ -0.0000420400000000, 0.0000000000000000, -0.0019035800000000 ] - [ 0.0000424700000000, 0.0000000000000000, -0.0019039200000000 ] - [ 0.0000413700000000, 0.0000000000000000, -0.0018952000000000 ] - [ -0.0000512700000000, -0.0000009600000000, -0.0019017900000000 ] - [ 0.0000305300000000, 0.0000092700000000, -0.0019038100000000 ] - [ 0.0000298900000000, -0.0000118800000000, -0.0019017700000000 ] - [ -0.0000512700000000, 0.0000009600000000, -0.0019017900000000 ] - [ 0.0000305300000000, -0.0000092700000000, -0.0019038100000000 ] - [ 0.0000298900000000, 0.0000118800000000, -0.0019017700000000 ] - [ 0.0003163700000000, -0.0004009100000000, 0.0025919100000000 ] - [ 0.0003174800000000, 0.0004084100000000, 0.0012042800000000 ] - [ 0.0000605000000000, 0.0000007800000000, 0.0019017200000000 ] - [ -0.0000251600000000, 0.0000000000000000, 0.0018997800000000 ] - [ -0.0000274300000000, 0.0000000000000000, 0.0018990000000000 ] - [ 0.0000651500000000, 0.0000000000000000, 0.0019033700000000 ] - [ 0.0003163700000000, 0.0004009100000000, 0.0025919100000000 ] - [ 0.0003174800000000, -0.0004084100000000, 0.0012042800000000 ] - [ 0.0000605000000000, -0.0000007800000000, 0.0019017200000000 ] - [ -0.0001028800000000, -0.0001455400000000, 0.0016466700000000 ] - [ -0.0001060800000000, 0.0001479100000000, 0.0021570300000000 ] - [ 0.0002445800000000, 0.0000011000000000, 0.0019021500000000 ] - [ -0.0000463900000000, 0.0000000000000000, 0.0018204400000000 ] - [ -0.0000493000000000, 0.0000000000000000, 0.0019784400000000 ] - [ 0.0001094800000000, 0.0000000000000000, 0.0019036300000000 ] - [ -0.0001028800000000, 0.0001455400000000, 0.0016466700000000 ] - [ -0.0001060800000000, -0.0001479100000000, 0.0021570300000000 ] - [ 0.0002445800000000, -0.0000011000000000, 0.0019021500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000191400000000, 0.0000000000000000, 0.0001476300000000 ] - [ -0.0000191400000000, 0.0000000000000000, 0.0001476300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001006500000000 ] - [ 0.0000035300000000, -0.0000793300000000, 0.0001663100000000 ] - [ -0.0000035300000000, -0.0000793300000000, 0.0001663100000000 ] - [ 0.0000000000000000, -0.0000152500000000, 0.0000885100000000 ] - [ 0.0000035300000000, 0.0000793300000000, 0.0001663100000000 ] - [ -0.0000035300000000, 0.0000793300000000, 0.0001663100000000 ] - [ 0.0000000000000000, 0.0000152500000000, 0.0000885100000000 ] - [ -0.0022244800000000, 0.0000000000000000, 0.0018430300000000 ] - [ 0.0022244800000000, 0.0000000000000000, 0.0018430300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002625900000000 ] - [ -0.0000291100000000, 0.0001881300000000, -0.0001277200000000 ] - [ 0.0000291100000000, 0.0001881300000000, -0.0001277200000000 ] - [ 0.0000000000000000, 0.0000089700000000, -0.0000970400000000 ] - [ -0.0000291100000000, -0.0001881300000000, -0.0001277200000000 ] - [ 0.0000291100000000, -0.0001881300000000, -0.0001277200000000 ] - [ 0.0000000000000000, -0.0000089700000000, -0.0000970400000000 ] - [ 0.0000000000000000, -0.0000191400000000, 0.0001476300000000 ] - [ -0.0000793300000000, -0.0000035300000000, 0.0001663100000000 ] - [ 0.0000793300000000, -0.0000035300000000, 0.0001663100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001006500000000 ] - [ -0.0000152500000000, 0.0000000000000000, 0.0000885100000000 ] - [ 0.0000152500000000, 0.0000000000000000, 0.0000885100000000 ] - [ 0.0000000000000000, 0.0000191400000000, 0.0001476300000000 ] - [ -0.0000793300000000, 0.0000035300000000, 0.0001663100000000 ] - [ 0.0000793300000000, 0.0000035300000000, 0.0001663100000000 ] - [ 0.0000000000000000, 0.0022244800000000, 0.0018430300000000 ] - [ 0.0001881300000000, 0.0000291100000000, -0.0001277200000000 ] - [ -0.0001881300000000, 0.0000291100000000, -0.0001277200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002625900000000 ] - [ 0.0000089700000000, 0.0000000000000000, -0.0000970400000000 ] - [ -0.0000089700000000, 0.0000000000000000, -0.0000970400000000 ] - [ 0.0000000000000000, -0.0022244800000000, 0.0018430300000000 ] - [ 0.0001881300000000, -0.0000291100000000, -0.0001277200000000 ] - [ -0.0001881300000000, -0.0000291100000000, -0.0001277200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022686300000000 ] - [ 0.0002401400000000, 0.0000000000000000, -0.0017583800000000 ] - [ -0.0002401400000000, 0.0000000000000000, -0.0017583800000000 ] - [ 0.0000000000000000, 0.0002401400000000, -0.0017583800000000 ] - [ 0.0002007600000000, 0.0002007600000000, -0.0016299000000000 ] - [ -0.0002007600000000, 0.0002007600000000, -0.0016299000000000 ] - [ 0.0000000000000000, -0.0002401400000000, -0.0017583800000000 ] - [ 0.0002007600000000, -0.0002007600000000, -0.0016299000000000 ] - [ -0.0002007600000000, -0.0002007600000000, -0.0016299000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0047927300000000 ] - [ -0.0006924000000000, 0.0000000000000000, -0.0014327100000000 ] - [ 0.0006924000000000, 0.0000000000000000, -0.0014327100000000 ] - [ 0.0000000000000000, -0.0006924000000000, -0.0014327100000000 ] - [ -0.0001690900000000, -0.0001690900000000, -0.0013826500000000 ] - [ 0.0001690900000000, -0.0001690900000000, -0.0013826500000000 ] - [ 0.0000000000000000, 0.0006924000000000, -0.0014327100000000 ] - [ -0.0001690900000000, 0.0001690900000000, -0.0013826500000000 ] - [ 0.0001690900000000, 0.0001690900000000, -0.0013826500000000 ] - [ -0.0032915800000000, 0.0032915800000000, 0.0065356600000000 ] - [ 0.0032915800000000, 0.0032915800000000, 0.0065356600000000 ] - [ 0.0000000000000000, 0.0003156800000000, 0.0019752100000000 ] - [ -0.0003156800000000, 0.0000000000000000, 0.0019752100000000 ] - [ 0.0003156800000000, 0.0000000000000000, 0.0019752100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016310500000000 ] - [ -0.0032915800000000, -0.0032915800000000, 0.0065356600000000 ] - [ 0.0032915800000000, -0.0032915800000000, 0.0065356600000000 ] - [ 0.0000000000000000, -0.0003156800000000, 0.0019752100000000 ] - [ 0.0000259100000000, -0.0000259100000000, 0.0010940600000000 ] - [ -0.0000259100000000, -0.0000259100000000, 0.0010940600000000 ] - [ 0.0000000000000000, -0.0000078700000000, 0.0012788800000000 ] - [ 0.0000078700000000, 0.0000000000000000, 0.0012788800000000 ] - [ -0.0000078700000000, 0.0000000000000000, 0.0012788800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013283300000000 ] - [ 0.0000259100000000, 0.0000259100000000, 0.0010940600000000 ] - [ -0.0000259100000000, 0.0000259100000000, 0.0010940600000000 ] - [ 0.0000000000000000, 0.0000078700000000, 0.0012788800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0286371500000000 ] - [ -0.0007490400000000, 0.0000000000000000, -0.0025579300000000 ] - [ 0.0007490400000000, 0.0000000000000000, -0.0025579300000000 ] - [ 0.0000000000000000, -0.0007490400000000, -0.0025579300000000 ] - [ 0.0000523500000000, 0.0000523500000000, -0.0020813200000000 ] - [ -0.0000523500000000, 0.0000523500000000, -0.0020813200000000 ] - [ 0.0000000000000000, 0.0007490400000000, -0.0025579300000000 ] - [ 0.0000523500000000, -0.0000523500000000, -0.0020813200000000 ] - [ -0.0000523500000000, -0.0000523500000000, -0.0020813200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017732400000000 ] - [ 0.0000082700000000, 0.0000000000000000, -0.0017313200000000 ] - [ -0.0000082700000000, 0.0000000000000000, -0.0017313200000000 ] - [ 0.0000000000000000, 0.0000082700000000, -0.0017313200000000 ] - [ -0.0000001600000000, -0.0000001600000000, -0.0017627900000000 ] - [ 0.0000001600000000, -0.0000001600000000, -0.0017627900000000 ] - [ 0.0000000000000000, -0.0000082700000000, -0.0017313200000000 ] - [ -0.0000001600000000, 0.0000001600000000, -0.0017627900000000 ] - [ 0.0000001600000000, 0.0000001600000000, -0.0017627900000000 ] - [ 0.0006836200000000, -0.0006836200000000, 0.0029066100000000 ] - [ -0.0006836200000000, -0.0006836200000000, 0.0029066100000000 ] - [ 0.0000000000000000, -0.0000045700000000, 0.0019174200000000 ] - [ 0.0000045700000000, 0.0000000000000000, 0.0019174200000000 ] - [ -0.0000045700000000, 0.0000000000000000, 0.0019174200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018738800000000 ] - [ 0.0006836200000000, 0.0006836200000000, 0.0029066100000000 ] - [ -0.0006836200000000, 0.0006836200000000, 0.0029066100000000 ] - [ 0.0000000000000000, 0.0000045700000000, 0.0019174200000000 ] - [ -0.0002565600000000, 0.0002565600000000, 0.0024247100000000 ] - [ 0.0002565600000000, 0.0002565600000000, 0.0024247100000000 ] - [ 0.0000000000000000, 0.0000752800000000, 0.0019100900000000 ] - [ -0.0000752800000000, 0.0000000000000000, 0.0019100900000000 ] - [ 0.0000752800000000, 0.0000000000000000, 0.0019100900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019026000000000 ] - [ -0.0002565600000000, -0.0002565600000000, 0.0024247100000000 ] - [ 0.0002565600000000, -0.0002565600000000, 0.0024247100000000 ] - [ 0.0000000000000000, -0.0000752800000000, 0.0019100900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000207200000000, 0.0000000000000000, -0.0001481100000000 ] - [ 0.0000207200000000, 0.0000000000000000, -0.0001481100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001007700000000 ] - [ -0.0000062200000000, 0.0000778900000000, -0.0001675900000000 ] - [ 0.0000062200000000, 0.0000778900000000, -0.0001675900000000 ] - [ 0.0000000000000000, 0.0000141400000000, -0.0000888500000000 ] - [ -0.0000062200000000, -0.0000778900000000, -0.0001675900000000 ] - [ 0.0000062200000000, -0.0000778900000000, -0.0001675900000000 ] - [ 0.0000000000000000, -0.0000141400000000, -0.0000888500000000 ] - [ 0.0021991800000000, 0.0000000000000000, -0.0018222400000000 ] - [ -0.0021991800000000, 0.0000000000000000, -0.0018222400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002616500000000 ] - [ 0.0000260900000000, -0.0001941900000000, 0.0001255500000000 ] - [ -0.0000260900000000, -0.0001941900000000, 0.0001255500000000 ] - [ 0.0000000000000000, -0.0000107300000000, 0.0000968400000000 ] - [ 0.0000260900000000, 0.0001941900000000, 0.0001255500000000 ] - [ -0.0000260900000000, 0.0001941900000000, 0.0001255500000000 ] - [ 0.0000000000000000, 0.0000107300000000, 0.0000968400000000 ] - [ 0.0000000000000000, 0.0000207200000000, -0.0001481100000000 ] - [ 0.0000778900000000, 0.0000062200000000, -0.0001675900000000 ] - [ -0.0000778900000000, 0.0000062200000000, -0.0001675900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001007700000000 ] - [ 0.0000141400000000, 0.0000000000000000, -0.0000888500000000 ] - [ -0.0000141400000000, 0.0000000000000000, -0.0000888500000000 ] - [ 0.0000000000000000, -0.0000207200000000, -0.0001481100000000 ] - [ 0.0000778900000000, -0.0000062200000000, -0.0001675900000000 ] - [ -0.0000778900000000, -0.0000062200000000, -0.0001675900000000 ] - [ 0.0000000000000000, -0.0021991800000000, -0.0018222400000000 ] - [ -0.0001941900000000, -0.0000260900000000, 0.0001255500000000 ] - [ 0.0001941900000000, -0.0000260900000000, 0.0001255500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002616500000000 ] - [ -0.0000107300000000, 0.0000000000000000, 0.0000968400000000 ] - [ 0.0000107300000000, 0.0000000000000000, 0.0000968400000000 ] - [ 0.0000000000000000, 0.0021991800000000, -0.0018222400000000 ] - [ -0.0001941900000000, 0.0000260900000000, 0.0001255500000000 ] - [ 0.0001941900000000, 0.0000260900000000, 0.0001255500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007001000000000 ] - [ -0.0002344900000000, 0.0000000000000000, -0.0012270200000000 ] - [ 0.0002344900000000, 0.0000000000000000, -0.0012270200000000 ] - [ 0.0000000000000000, -0.0002344900000000, -0.0012270200000000 ] - [ -0.0001921300000000, -0.0001921300000000, -0.0013527300000000 ] - [ 0.0001921300000000, -0.0001921300000000, -0.0013527300000000 ] - [ 0.0000000000000000, 0.0002344900000000, -0.0012270200000000 ] - [ -0.0001921300000000, 0.0001921300000000, -0.0013527300000000 ] - [ 0.0001921300000000, 0.0001921300000000, -0.0013527300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018279300000000 ] - [ 0.0007020300000000, 0.0000000000000000, -0.0015498200000000 ] - [ -0.0007020300000000, 0.0000000000000000, -0.0015498200000000 ] - [ 0.0000000000000000, 0.0007020300000000, -0.0015498200000000 ] - [ 0.0001809500000000, 0.0001809500000000, -0.0015993100000000 ] - [ -0.0001809500000000, 0.0001809500000000, -0.0015993100000000 ] - [ 0.0000000000000000, -0.0007020300000000, -0.0015498200000000 ] - [ 0.0001809500000000, -0.0001809500000000, -0.0015993100000000 ] - [ -0.0001809500000000, -0.0001809500000000, -0.0015993100000000 ] - [ 0.0032265900000000, -0.0032265900000000, -0.0035299700000000 ] - [ -0.0032265900000000, -0.0032265900000000, -0.0035299700000000 ] - [ 0.0000000000000000, -0.0003222700000000, 0.0010131300000000 ] - [ 0.0003222700000000, 0.0000000000000000, 0.0010131300000000 ] - [ -0.0003222700000000, 0.0000000000000000, 0.0010131300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013486500000000 ] - [ 0.0032265900000000, 0.0032265900000000, -0.0035299700000000 ] - [ -0.0032265900000000, 0.0032265900000000, -0.0035299700000000 ] - [ 0.0000000000000000, 0.0003222700000000, 0.0010131300000000 ] - [ -0.0000149800000000, 0.0000149800000000, 0.0018923900000000 ] - [ 0.0000149800000000, 0.0000149800000000, 0.0018923900000000 ] - [ 0.0000000000000000, -0.0000013700000000, 0.0017090000000000 ] - [ 0.0000013700000000, 0.0000000000000000, 0.0017090000000000 ] - [ -0.0000013700000000, 0.0000000000000000, 0.0017090000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016519600000000 ] - [ -0.0000149800000000, -0.0000149800000000, 0.0018923900000000 ] - [ 0.0000149800000000, -0.0000149800000000, 0.0018923900000000 ] - [ 0.0000000000000000, 0.0000013700000000, 0.0017090000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0247032700000000 ] - [ 0.0007287400000000, 0.0000000000000000, -0.0012303000000000 ] - [ -0.0007287400000000, 0.0000000000000000, -0.0012303000000000 ] - [ 0.0000000000000000, 0.0007287400000000, -0.0012303000000000 ] - [ -0.0000544400000000, -0.0000544400000000, -0.0017131800000000 ] - [ 0.0000544400000000, -0.0000544400000000, -0.0017131800000000 ] - [ 0.0000000000000000, -0.0007287400000000, -0.0012303000000000 ] - [ -0.0000544400000000, 0.0000544400000000, -0.0017131800000000 ] - [ 0.0000544400000000, 0.0000544400000000, -0.0017131800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020241900000000 ] - [ -0.0000081600000000, 0.0000000000000000, -0.0020605300000000 ] - [ 0.0000081600000000, 0.0000000000000000, -0.0020605300000000 ] - [ 0.0000000000000000, -0.0000081600000000, -0.0020605300000000 ] - [ -0.0000002400000000, -0.0000002400000000, -0.0020332900000000 ] - [ 0.0000002400000000, -0.0000002400000000, -0.0020332900000000 ] - [ 0.0000000000000000, 0.0000081600000000, -0.0020605300000000 ] - [ -0.0000002400000000, 0.0000002400000000, -0.0020332900000000 ] - [ 0.0000002400000000, 0.0000002400000000, -0.0020332900000000 ] - [ -0.0007021900000000, 0.0007021900000000, 0.0008652300000000 ] - [ 0.0007021900000000, 0.0007021900000000, 0.0008652300000000 ] - [ 0.0000000000000000, 0.0000043600000000, 0.0018745100000000 ] - [ -0.0000043600000000, 0.0000000000000000, 0.0018745100000000 ] - [ 0.0000043600000000, 0.0000000000000000, 0.0018745100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019244600000000 ] - [ -0.0007021900000000, -0.0007021900000000, 0.0008652300000000 ] - [ 0.0007021900000000, -0.0007021900000000, 0.0008652300000000 ] - [ 0.0000000000000000, -0.0000043600000000, 0.0018745100000000 ] - [ 0.0002556400000000, -0.0002556400000000, 0.0013720800000000 ] - [ -0.0002556400000000, -0.0002556400000000, 0.0013720800000000 ] - [ 0.0000000000000000, -0.0000747200000000, 0.0018794500000000 ] - [ 0.0000747200000000, 0.0000000000000000, 0.0018794500000000 ] - [ -0.0000747200000000, 0.0000000000000000, 0.0018794500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018933900000000 ] - [ 0.0002556400000000, 0.0002556400000000, 0.0013720800000000 ] - [ -0.0002556400000000, 0.0002556400000000, 0.0013720800000000 ] - [ 0.0000000000000000, 0.0000747200000000, 0.0018794500000000 ]