# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/273b2484-64e5-4912-b7a3-e5ab66028e5b/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 KLiTe / P4/nmm (129) / materials id 4495](https://mdr.nims.go.jp/datasets/5573218f-bda7-4872-a988-1716560b5375) ## 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: - [ 4.794219000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.794219000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.655554130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.664835810000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.335164190000000 ] mass: 39.098300 - symbol: Te # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.198080450000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.801919550000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.208584547347545, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.208584547347545, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.130624117212009 ] # c*unit_cell: lattice: - [ 4.794219000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.794219000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.655554130000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.664835810000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.335164190000000 ] mass: 39.098300 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.198080450000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.801919550000000 ] mass: 127.600000 reduced_to: 6supercell: lattice: - [ 14.382657000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.382657000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.311108259999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: K # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.332417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.832417905000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.167582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.667582095000000 ] mass: 39.098300 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.099040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.599040225000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.400959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.900959775000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.900959775000000 ] mass: 127.600000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.055352120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.055352120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.563507820000000 ]- # 2 (Li) - [ 1.055352120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.055352120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.563507820000000 ]- # 3 (K) - [ 1.113289880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.113289880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.245043820000000 ]- # 4 (K) - [ 1.113289880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.113289880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.245043820000000 ]- # 5 (Te) - [ -2.168642000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.168642000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.808551640000000 ]- # 6 (Te) - [ -2.168642000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.168642000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.808551640000000 ]dielectric_constant: - [ 4.925383510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.925383510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.382042610000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0206258400000000, 0.0000000000000000, 0.0001803400000000 ] - [ 0.0008760100000000, 0.0000000000000000, 0.0003715300000000 ] - [ 0.0008714100000000, 0.0000000000000000, -0.0003738800000000 ] - [ 0.0000080900000000, -0.0000009000000000, 0.0000008400000000 ] - [ 0.0000618200000000, 0.0000761000000000, -0.0000297500000000 ] - [ 0.0000613000000000, -0.0000754500000000, 0.0000290900000000 ] - [ 0.0000080900000000, 0.0000009000000000, 0.0000008400000000 ] - [ 0.0000618200000000, -0.0000761000000000, -0.0000297500000000 ] - [ 0.0000613000000000, 0.0000754500000000, 0.0000290900000000 ] - [ -0.0000888100000000, 0.0000000000000000, 0.0000010300000000 ] - [ 0.0000429300000000, 0.0000000000000000, -0.0000573600000000 ] - [ 0.0000422800000000, 0.0000000000000000, 0.0000579600000000 ] - [ 0.0000061300000000, -0.0000003900000000, -0.0000002500000000 ] - [ -0.0000051600000000, 0.0000608300000000, -0.0000396200000000 ] - [ -0.0000044500000000, -0.0000605800000000, 0.0000394200000000 ] - [ 0.0000061300000000, 0.0000003900000000, -0.0000002500000000 ] - [ -0.0000051600000000, -0.0000608300000000, -0.0000396200000000 ] - [ -0.0000044500000000, 0.0000605800000000, 0.0000394200000000 ] - [ 0.0004486000000000, 0.0014669800000000, -0.0005171600000000 ] - [ 0.0004548700000000, -0.0014815200000000, 0.0005174800000000 ] - [ 0.0001604100000000, -0.0000000100000000, -0.0000008000000000 ] - [ 0.0004486000000000, -0.0014669800000000, -0.0005171600000000 ] - [ 0.0004548700000000, 0.0014815200000000, 0.0005174800000000 ] - [ 0.0001604100000000, 0.0000000100000000, -0.0000008000000000 ] - [ -0.0000086000000000, 0.0000000000000000, -0.0001365300000000 ] - [ -0.0000082100000000, 0.0000000000000000, 0.0001366700000000 ] - [ 0.0000152900000000, 0.0000000000000000, -0.0000001900000000 ] - [ -0.0000682800000000, 0.0000461500000000, 0.0000158200000000 ] - [ -0.0000675600000000, -0.0000469700000000, -0.0000158500000000 ] - [ 0.0001367900000000, 0.0000004500000000, -0.0000000100000000 ] - [ -0.0000682800000000, -0.0000461500000000, 0.0000158200000000 ] - [ -0.0000675600000000, 0.0000469700000000, -0.0000158500000000 ] - [ 0.0001367900000000, -0.0000004500000000, -0.0000000100000000 ] - [ -0.0000105600000000, 0.0000000000000000, -0.0000018000000000 ] - [ -0.0000106200000000, 0.0000000000000000, 0.0000021200000000 ] - [ 0.0000200500000000, 0.0000000000000000, 0.0000008200000000 ] - [ 0.0000021600000000, -0.0000008100000000, 0.0070752500000000 ] - [ 0.0000113300000000, -0.0000173900000000, 0.0071066200000000 ] - [ 0.0000113500000000, 0.0000172300000000, 0.0070464700000000 ] - [ 0.0000021600000000, 0.0000008100000000, 0.0070752500000000 ] - [ 0.0000113300000000, 0.0000173900000000, 0.0071066200000000 ] - [ 0.0000113500000000, -0.0000172300000000, 0.0070464700000000 ] - [ -0.0000023600000000, 0.0000000000000000, 0.0070754300000000 ] - [ -0.0000008400000000, 0.0000000000000000, 0.0070823500000000 ] - [ 0.0000005700000000, 0.0000000000000000, 0.0070686800000000 ] - [ -0.0012188500000000, 0.0000026400000000, 0.0070800400000000 ] - [ 0.0004548300000000, -0.0004113200000000, 0.0070336900000000 ] - [ 0.0004523700000000, 0.0004115400000000, 0.0071165000000000 ] - [ -0.0012188500000000, -0.0000026400000000, 0.0070800400000000 ] - [ 0.0004548300000000, 0.0004113200000000, 0.0070336900000000 ] - [ 0.0004523700000000, -0.0004115400000000, 0.0071165000000000 ] - [ -0.0001618300000000, 0.0000000000000000, 0.0070757600000000 ] - [ 0.0000809500000000, 0.0000000000000000, 0.0070561900000000 ] - [ 0.0000795300000000, 0.0000000000000000, 0.0070956200000000 ] - [ 0.0013389600000000, 0.0000000000000000, -0.0093319300000000 ] - [ 0.0013451100000000, 0.0000000000000000, -0.0047957800000000 ] - [ 0.0001749800000000, 0.0000000000000000, -0.0070748000000000 ] - [ -0.0000377500000000, -0.0000383000000000, -0.0071398400000000 ] - [ -0.0000401000000000, 0.0000391100000000, -0.0070114100000000 ] - [ 0.0001089400000000, 0.0000009700000000, -0.0070760300000000 ] - [ -0.0000377500000000, 0.0000383000000000, -0.0071398400000000 ] - [ -0.0000401000000000, -0.0000391100000000, -0.0070114100000000 ] - [ 0.0001089400000000, -0.0000009700000000, -0.0070760300000000 ] - [ -0.0001613700000000, 0.0000000000000000, -0.0064954800000000 ] - [ -0.0001596800000000, 0.0000000000000000, -0.0076581000000000 ] - [ 0.0002436700000000, 0.0000000000000000, -0.0070760700000000 ] - [ -0.0000435400000000, -0.0000626500000000, -0.0070035100000000 ] - [ -0.0000429000000000, 0.0000623200000000, -0.0071487500000000 ] - [ 0.0000850400000000, 0.0000001200000000, -0.0070754000000000 ] - [ -0.0000435400000000, 0.0000626500000000, -0.0070035100000000 ] - [ -0.0000429000000000, -0.0000623200000000, -0.0071487500000000 ] - [ 0.0000850400000000, -0.0000001200000000, -0.0070754000000000 ] - [ 0.0020436100000000, 0.0000202900000000, -0.0189695000000000 ] - [ -0.0003413100000000, 0.0003275500000000, -0.0192716600000000 ] - [ -0.0003398000000000, -0.0003255500000000, -0.0186401700000000 ] - [ 0.0020436100000000, -0.0000202900000000, -0.0189695000000000 ] - [ -0.0003413100000000, -0.0003275500000000, -0.0192716600000000 ] - [ -0.0003398000000000, 0.0003255500000000, -0.0186401700000000 ] - [ 0.0000393200000000, 0.0000000000000000, -0.0189559600000000 ] - [ -0.0000434500000000, 0.0000000000000000, -0.0190097800000000 ] - [ -0.0000427500000000, 0.0000000000000000, -0.0189003800000000 ] - [ 0.0002876000000000, 0.0000010900000000, -0.0189548400000000 ] - [ -0.0001526600000000, 0.0001347900000000, -0.0187187100000000 ] - [ -0.0001514100000000, -0.0001346100000000, -0.0191914900000000 ] - [ 0.0002876000000000, -0.0000010900000000, -0.0189548400000000 ] - [ -0.0001526600000000, -0.0001347900000000, -0.0187187100000000 ] - [ -0.0001514100000000, 0.0001346100000000, -0.0191914900000000 ] - [ 0.0000482000000000, 0.0000000000000000, -0.0189547400000000 ] - [ -0.0000235800000000, 0.0000000000000000, -0.0189211600000000 ] - [ -0.0000242400000000, 0.0000000000000000, -0.0189879200000000 ] - [ 0.0000748400000000, 0.0000000000000000, 0.0190039300000000 ] - [ 0.0000756100000000, 0.0000000000000000, 0.0189089300000000 ] - [ -0.0001475200000000, 0.0000000000000000, 0.0189556000000000 ] - [ 0.0000532300000000, 0.0000172300000000, 0.0189178900000000 ] - [ 0.0000543000000000, -0.0000188000000000, 0.0189922000000000 ] - [ -0.0001023100000000, -0.0000003400000000, 0.0189559700000000 ] - [ 0.0000532300000000, -0.0000172300000000, 0.0189178900000000 ] - [ 0.0000543000000000, 0.0000188000000000, 0.0189922000000000 ] - [ -0.0001023100000000, 0.0000003400000000, 0.0189559700000000 ] - [ 0.0061800900000000, 0.0000000000000000, 0.0217283300000000 ] - [ 0.0064492000000000, 0.0000000000000000, 0.0159996600000000 ] - [ -0.0010648900000000, 0.0000000000000000, 0.0189565600000000 ] - [ 0.0001192400000000, 0.0003442200000000, 0.0190620900000000 ] - [ 0.0001192700000000, -0.0003443800000000, 0.0188480600000000 ] - [ -0.0002321500000000, 0.0000002400000000, 0.0189544800000000 ] - [ 0.0001192400000000, -0.0003442200000000, 0.0190620900000000 ] - [ 0.0001192700000000, 0.0003443800000000, 0.0188480600000000 ] - [ -0.0002321500000000, -0.0000002400000000, 0.0189544800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0205679800000000 ] - [ -0.0003724000000000, 0.0000000000000000, -0.0007090200000000 ] - [ 0.0003724000000000, 0.0000000000000000, -0.0007090200000000 ] - [ 0.0000000000000000, 0.0003729400000000, -0.0007080800000000 ] - [ 0.0000294800000000, -0.0000298200000000, 0.0000001600000000 ] - [ -0.0000294800000000, -0.0000298200000000, 0.0000001600000000 ] - [ 0.0000000000000000, -0.0003729400000000, -0.0007080800000000 ] - [ 0.0000294800000000, 0.0000298200000000, 0.0000001600000000 ] - [ -0.0000294800000000, 0.0000298200000000, 0.0000001600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000890600000000 ] - [ 0.0000581500000000, 0.0000000000000000, 0.0000426700000000 ] - [ -0.0000581500000000, 0.0000000000000000, 0.0000426700000000 ] - [ 0.0000000000000000, -0.0000574500000000, 0.0000423500000000 ] - [ 0.0000391800000000, -0.0000395000000000, 0.0000207200000000 ] - [ -0.0000391800000000, -0.0000395000000000, 0.0000207200000000 ] - [ 0.0000000000000000, 0.0000574500000000, 0.0000423500000000 ] - [ 0.0000391800000000, 0.0000395000000000, 0.0000207200000000 ] - [ -0.0000391800000000, 0.0000395000000000, 0.0000207200000000 ] - [ -0.0005157300000000, 0.0005196000000000, -0.0008617500000000 ] - [ 0.0005157300000000, 0.0005196000000000, -0.0008617500000000 ] - [ 0.0000000000000000, 0.0001358600000000, -0.0001272800000000 ] - [ -0.0005157300000000, -0.0005196000000000, -0.0008617500000000 ] - [ 0.0005157300000000, -0.0005196000000000, -0.0008617500000000 ] - [ 0.0000000000000000, -0.0001358600000000, -0.0001272800000000 ] - [ -0.0001364500000000, 0.0000000000000000, -0.0001268700000000 ] - [ 0.0001364500000000, 0.0000000000000000, -0.0001268700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000627400000000 ] - [ 0.0000151400000000, -0.0000160000000000, 0.0000706500000000 ] - [ -0.0000151400000000, -0.0000160000000000, 0.0000706500000000 ] - [ 0.0000000000000000, 0.0000023900000000, 0.0000174600000000 ] - [ 0.0000151400000000, 0.0000160000000000, 0.0000706500000000 ] - [ -0.0000151400000000, 0.0000160000000000, 0.0000706500000000 ] - [ 0.0000000000000000, -0.0000023900000000, 0.0000174600000000 ] - [ -0.0000021400000000, 0.0000000000000000, 0.0000176500000000 ] - [ 0.0000021400000000, 0.0000000000000000, 0.0000176500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000172200000000 ] - [ 0.0000000000000000, -0.0000532800000000, 0.0074908500000000 ] - [ 0.0000766300000000, -0.0000136400000000, 0.0070859100000000 ] - [ -0.0000766300000000, -0.0000136400000000, 0.0070859100000000 ] - [ 0.0000000000000000, 0.0000532800000000, 0.0074908500000000 ] - [ 0.0000766300000000, 0.0000136400000000, 0.0070859100000000 ] - [ -0.0000766300000000, 0.0000136400000000, 0.0070859100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0072053700000000 ] - [ 0.0000463300000000, 0.0000000000000000, 0.0070827300000000 ] - [ -0.0000463300000000, 0.0000000000000000, 0.0070827300000000 ] - [ 0.0000000000000000, 0.0023881000000000, 0.0085501300000000 ] - [ -0.0001293900000000, 0.0003839900000000, 0.0071901300000000 ] - [ 0.0001293900000000, 0.0003839900000000, 0.0071901300000000 ] - [ 0.0000000000000000, -0.0023881000000000, 0.0085501300000000 ] - [ -0.0001293900000000, -0.0003839900000000, 0.0071901300000000 ] - [ 0.0001293900000000, -0.0003839900000000, 0.0071901300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070091500000000 ] - [ 0.0000339400000000, 0.0000000000000000, 0.0070908100000000 ] - [ -0.0000339400000000, 0.0000000000000000, 0.0070908100000000 ] - [ -0.0024150400000000, 0.0000000000000000, -0.0055825600000000 ] - [ 0.0024150400000000, 0.0000000000000000, -0.0055825600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071371700000000 ] - [ -0.0003827900000000, 0.0001301200000000, -0.0069551200000000 ] - [ 0.0003827900000000, 0.0001301200000000, -0.0069551200000000 ] - [ 0.0000000000000000, -0.0000328400000000, -0.0070564100000000 ] - [ -0.0003827900000000, -0.0001301200000000, -0.0069551200000000 ] - [ 0.0003827900000000, -0.0001301200000000, -0.0069551200000000 ] - [ 0.0000000000000000, 0.0000328400000000, -0.0070564100000000 ] - [ 0.0000512100000000, 0.0000000000000000, -0.0066557300000000 ] - [ -0.0000512100000000, 0.0000000000000000, -0.0066557300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069410700000000 ] - [ 0.0000134100000000, -0.0000768400000000, -0.0070622300000000 ] - [ -0.0000134100000000, -0.0000768400000000, -0.0070622300000000 ] - [ 0.0000000000000000, -0.0000470700000000, -0.0070637700000000 ] - [ 0.0000134100000000, 0.0000768400000000, -0.0070622300000000 ] - [ -0.0000134100000000, 0.0000768400000000, -0.0070622300000000 ] - [ 0.0000000000000000, 0.0000470700000000, -0.0070637700000000 ] - [ 0.0000000000000000, -0.0029704800000000, -0.0148626000000000 ] - [ -0.0001906700000000, -0.0002262600000000, -0.0185418900000000 ] - [ 0.0001906700000000, -0.0002262600000000, -0.0185418900000000 ] - [ 0.0000000000000000, 0.0029704800000000, -0.0148626000000000 ] - [ -0.0001906700000000, 0.0002262600000000, -0.0185418900000000 ] - [ 0.0001906700000000, 0.0002262600000000, -0.0185418900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0187116600000000 ] - [ -0.0001296800000000, 0.0000000000000000, -0.0188878300000000 ] - [ 0.0001296800000000, 0.0000000000000000, -0.0188878300000000 ] - [ 0.0000000000000000, -0.0000989500000000, -0.0192580200000000 ] - [ -0.0000153000000000, -0.0000663600000000, -0.0191198400000000 ] - [ 0.0000153000000000, -0.0000663600000000, -0.0191198400000000 ] - [ 0.0000000000000000, 0.0000989500000000, -0.0192580200000000 ] - [ -0.0000153000000000, 0.0000663600000000, -0.0191198400000000 ] - [ 0.0000153000000000, 0.0000663600000000, -0.0191198400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0189826700000000 ] - [ -0.0000446500000000, 0.0000000000000000, -0.0189665900000000 ] - [ 0.0000446500000000, 0.0000000000000000, -0.0189665900000000 ] - [ 0.0000991700000000, 0.0000000000000000, 0.0186600200000000 ] - [ -0.0000991700000000, 0.0000000000000000, 0.0186600200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189355300000000 ] - [ 0.0000661400000000, 0.0000150600000000, 0.0187991400000000 ] - [ -0.0000661400000000, 0.0000150600000000, 0.0187991400000000 ] - [ 0.0000000000000000, 0.0000446800000000, 0.0189514600000000 ] - [ 0.0000661400000000, -0.0000150600000000, 0.0187991400000000 ] - [ -0.0000661400000000, -0.0000150600000000, 0.0187991400000000 ] - [ 0.0000000000000000, -0.0000446800000000, 0.0189514600000000 ] - [ 0.0028683000000000, 0.0000000000000000, 0.0230088400000000 ] - [ -0.0028683000000000, 0.0000000000000000, 0.0230088400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0192074000000000 ] - [ 0.0002273400000000, 0.0001896000000000, 0.0193770800000000 ] - [ -0.0002273400000000, 0.0001896000000000, 0.0193770800000000 ] - [ 0.0000000000000000, 0.0001305300000000, 0.0190309000000000 ] - [ 0.0002273400000000, -0.0001896000000000, 0.0193770800000000 ] - [ -0.0002273400000000, -0.0001896000000000, 0.0193770800000000 ] - [ 0.0000000000000000, -0.0001305300000000, 0.0190309000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000034700000000, -0.0000009200000000, 0.0000004200000000 ] - [ 0.0000121500000000, 0.0000624800000000, -0.0000765600000000 ] - [ 0.0000122600000000, -0.0000619400000000, 0.0000762300000000 ] - [ -0.0000009000000000, 0.0000000000000000, -0.0000000900000000 ] - [ 0.0000010900000000, 0.0000000000000000, -0.0000469700000000 ] - [ 0.0000009900000000, 0.0000000000000000, 0.0000465900000000 ] - [ 0.0000034700000000, 0.0000009200000000, 0.0000004200000000 ] - [ 0.0000121500000000, -0.0000624800000000, -0.0000765600000000 ] - [ 0.0000122600000000, 0.0000619400000000, 0.0000762300000000 ] - [ -0.0012189900000000, -0.0000035500000000, -0.0000036100000000 ] - [ 0.0004551100000000, 0.0000404600000000, 0.0001295500000000 ] - [ 0.0004555100000000, -0.0000378600000000, -0.0001298900000000 ] - [ -0.0001602100000000, 0.0000000000000000, -0.0000002300000000 ] - [ 0.0000816700000000, 0.0000000000000000, -0.0000331900000000 ] - [ 0.0000813900000000, 0.0000000000000000, 0.0000332700000000 ] - [ -0.0012189900000000, 0.0000035500000000, -0.0000036100000000 ] - [ 0.0004551100000000, -0.0000404600000000, 0.0001295500000000 ] - [ 0.0004555100000000, 0.0000378600000000, -0.0001298900000000 ] - [ -0.0001586700000000, 0.0000000000000000, 0.0000516300000000 ] - [ -0.0001613900000000, 0.0000000000000000, -0.0000520900000000 ] - [ 0.0002437000000000, 0.0000000000000000, -0.0000000100000000 ] - [ -0.0000430000000000, -0.0000170100000000, 0.0000134100000000 ] - [ -0.0000431700000000, 0.0000172400000000, -0.0000138600000000 ] - [ 0.0000856100000000, 0.0000004000000000, -0.0000001200000000 ] - [ -0.0000430000000000, 0.0000170100000000, 0.0000134100000000 ] - [ -0.0000431700000000, -0.0000172400000000, -0.0000138600000000 ] - [ 0.0000856100000000, -0.0000004000000000, -0.0000001200000000 ] - [ 0.0013375000000000, 0.0000000000000000, -0.0023893500000000 ] - [ 0.0013475500000000, 0.0000000000000000, 0.0024143800000000 ] - [ 0.0001753900000000, 0.0000000000000000, -0.0000003200000000 ] - [ -0.0000400800000000, -0.0004121800000000, -0.0003836200000000 ] - [ -0.0000371100000000, 0.0004112900000000, 0.0003836300000000 ] - [ 0.0001092100000000, 0.0000002100000000, -0.0000000200000000 ] - [ -0.0000400800000000, 0.0004121800000000, -0.0003836200000000 ] - [ -0.0000371100000000, -0.0004112900000000, 0.0003836300000000 ] - [ 0.0001092100000000, -0.0000002100000000, -0.0000000200000000 ] - [ -0.0166162400000000, 0.0000000000000000, 0.0069824400000000 ] - [ 0.0012061100000000, 0.0000000000000000, 0.0071233600000000 ] - [ 0.0011922800000000, 0.0000000000000000, 0.0070204700000000 ] - [ -0.0006360400000000, -0.0000007200000000, 0.0070712600000000 ] - [ 0.0002905900000000, 0.0001649600000000, 0.0070160900000000 ] - [ 0.0002902500000000, -0.0001644100000000, 0.0071273400000000 ] - [ -0.0006360400000000, 0.0000007200000000, 0.0070712600000000 ] - [ 0.0002905900000000, -0.0001649600000000, 0.0070160900000000 ] - [ 0.0002902500000000, 0.0001644100000000, 0.0071273400000000 ] - [ 0.0000270500000000, 0.0000000000000000, 0.0070722000000000 ] - [ 0.0000045800000000, 0.0000000000000000, 0.0070890200000000 ] - [ 0.0000053700000000, 0.0000000000000000, 0.0070539800000000 ] - [ -0.0000165100000000, -0.0000002800000000, 0.0070717900000000 ] - [ 0.0000094600000000, 0.0000003500000000, 0.0070947000000000 ] - [ 0.0000100500000000, -0.0000005800000000, 0.0070479200000000 ] - [ -0.0000165100000000, 0.0000002800000000, 0.0070717900000000 ] - [ 0.0000094600000000, -0.0000003500000000, 0.0070947000000000 ] - [ 0.0000100500000000, 0.0000005800000000, 0.0070479200000000 ] - [ 0.0003819900000000, -0.0008633800000000, -0.0059768600000000 ] - [ 0.0003795300000000, 0.0008676900000000, -0.0081713600000000 ] - [ 0.0001760700000000, 0.0000000700000000, -0.0070715100000000 ] - [ -0.0000475600000000, 0.0000000000000000, -0.0069904600000000 ] - [ -0.0000475500000000, 0.0000000000000000, -0.0071525600000000 ] - [ 0.0000945800000000, 0.0000000000000000, -0.0070711700000000 ] - [ 0.0003819900000000, 0.0008633800000000, -0.0059768600000000 ] - [ 0.0003795300000000, -0.0008676900000000, -0.0081713600000000 ] - [ 0.0001760700000000, -0.0000000700000000, -0.0070715100000000 ] - [ -0.0000837200000000, 0.0000010300000000, -0.0073145500000000 ] - [ -0.0000836500000000, -0.0000009300000000, -0.0068275500000000 ] - [ 0.0001582700000000, 0.0000003000000000, -0.0070713300000000 ] - [ -0.0000612500000000, 0.0000000000000000, -0.0071319700000000 ] - [ -0.0000605100000000, 0.0000000000000000, -0.0070110200000000 ] - [ 0.0001260300000000, 0.0000000000000000, -0.0070715400000000 ] - [ -0.0000837200000000, -0.0000010300000000, -0.0073145500000000 ] - [ -0.0000836500000000, 0.0000009300000000, -0.0068275500000000 ] - [ 0.0001582700000000, -0.0000003000000000, -0.0070713300000000 ] - [ 0.0008950400000000, 0.0000000000000000, -0.0189537600000000 ] - [ -0.0003454000000000, 0.0000000000000000, -0.0185547600000000 ] - [ -0.0003440400000000, 0.0000000000000000, -0.0193599400000000 ] - [ 0.0002149900000000, 0.0000003000000000, -0.0189592100000000 ] - [ -0.0001101200000000, -0.0000824400000000, -0.0188271800000000 ] - [ -0.0001101400000000, 0.0000820800000000, -0.0190911900000000 ] - [ 0.0002149900000000, -0.0000003000000000, -0.0189592100000000 ] - [ -0.0001101200000000, 0.0000824400000000, -0.0188271800000000 ] - [ -0.0001101400000000, -0.0000820800000000, -0.0190911900000000 ] - [ 0.0010192200000000, 0.0000000000000000, -0.0189603100000000 ] - [ -0.0004034600000000, 0.0000000000000000, -0.0193398600000000 ] - [ -0.0004025400000000, 0.0000000000000000, -0.0185794600000000 ] - [ 0.0005037700000000, -0.0000006600000000, -0.0189598800000000 ] - [ -0.0002380200000000, -0.0001381500000000, -0.0191569800000000 ] - [ -0.0002386900000000, 0.0001390700000000, -0.0187600700000000 ] - [ 0.0005037700000000, 0.0000006600000000, -0.0189598800000000 ] - [ -0.0002380200000000, 0.0001381500000000, -0.0191569800000000 ] - [ -0.0002386900000000, -0.0001390700000000, -0.0187600700000000 ] - [ 0.0026443300000000, -0.0015951900000000, 0.0183331700000000 ] - [ 0.0027086100000000, 0.0016693800000000, 0.0196217900000000 ] - [ -0.0005652100000000, -0.0000005900000000, 0.0189587700000000 ] - [ 0.0001304200000000, 0.0000000000000000, 0.0190256500000000 ] - [ 0.0001303000000000, 0.0000000000000000, 0.0188916200000000 ] - [ -0.0002411600000000, 0.0000000000000000, 0.0189592400000000 ] - [ 0.0026443300000000, 0.0015951900000000, 0.0183331700000000 ] - [ 0.0027086100000000, -0.0016693800000000, 0.0196217900000000 ] - [ -0.0005652100000000, 0.0000005900000000, 0.0189587700000000 ] - [ 0.0000982000000000, -0.0000144200000000, 0.0189715000000000 ] - [ 0.0000992300000000, 0.0000154400000000, 0.0189465600000000 ] - [ -0.0001589900000000, -0.0000005000000000, 0.0189597200000000 ] - [ 0.0000568100000000, 0.0000000000000000, 0.0189590700000000 ] - [ 0.0000574900000000, 0.0000000000000000, 0.0189596000000000 ] - [ -0.0001141100000000, 0.0000000000000000, 0.0189595000000000 ] - [ 0.0000982000000000, 0.0000144200000000, 0.0189715000000000 ] - [ 0.0000992300000000, -0.0000154400000000, 0.0189465600000000 ] - [ -0.0001589900000000, 0.0000005000000000, 0.0189597200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0005816300000000, 0.0004160200000000 ] - [ -0.0000298500000000, -0.0000724200000000, 0.0000122000000000 ] - [ 0.0000298500000000, -0.0000724200000000, 0.0000122000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001327000000000 ] - [ -0.0000094200000000, 0.0000000000000000, 0.0000115100000000 ] - [ 0.0000094200000000, 0.0000000000000000, 0.0000115100000000 ] - [ 0.0000000000000000, 0.0005816300000000, 0.0004160200000000 ] - [ -0.0000298500000000, 0.0000724200000000, 0.0000122000000000 ] - [ 0.0000298500000000, 0.0000724200000000, 0.0000122000000000 ] - [ 0.0000000000000000, 0.0022802900000000, 0.0014888500000000 ] - [ 0.0000414400000000, 0.0000643200000000, 0.0001166500000000 ] - [ -0.0000414400000000, 0.0000643200000000, 0.0001166500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000650800000000 ] - [ 0.0000206700000000, 0.0000000000000000, 0.0000160900000000 ] - [ -0.0000206700000000, 0.0000000000000000, 0.0000160900000000 ] - [ 0.0000000000000000, -0.0022802900000000, 0.0014888500000000 ] - [ 0.0000414400000000, -0.0000643200000000, 0.0001166500000000 ] - [ -0.0000414400000000, -0.0000643200000000, 0.0001166500000000 ] - [ 0.0005816300000000, 0.0000000000000000, 0.0004160200000000 ] - [ -0.0005816300000000, 0.0000000000000000, 0.0004160200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001327000000000 ] - [ 0.0000724200000000, -0.0000298500000000, 0.0000122000000000 ] - [ -0.0000724200000000, -0.0000298500000000, 0.0000122000000000 ] - [ 0.0000000000000000, -0.0000094200000000, 0.0000115100000000 ] - [ 0.0000724200000000, 0.0000298500000000, 0.0000122000000000 ] - [ -0.0000724200000000, 0.0000298500000000, 0.0000122000000000 ] - [ 0.0000000000000000, 0.0000094200000000, 0.0000115100000000 ] - [ -0.0022802900000000, 0.0000000000000000, 0.0014888500000000 ] - [ 0.0022802900000000, 0.0000000000000000, 0.0014888500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000650800000000 ] - [ -0.0000643200000000, 0.0000414400000000, 0.0001166500000000 ] - [ 0.0000643200000000, 0.0000414400000000, 0.0001166500000000 ] - [ 0.0000000000000000, 0.0000206700000000, 0.0000160900000000 ] - [ -0.0000643200000000, -0.0000414400000000, 0.0001166500000000 ] - [ 0.0000643200000000, -0.0000414400000000, 0.0001166500000000 ] - [ 0.0000000000000000, -0.0000206700000000, 0.0000160900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0087488400000000 ] - [ -0.0000525400000000, 0.0000000000000000, 0.0067821400000000 ] - [ 0.0000525400000000, 0.0000000000000000, 0.0067821400000000 ] - [ 0.0000000000000000, -0.0000525400000000, 0.0067821400000000 ] - [ 0.0000563400000000, 0.0000563400000000, 0.0069895400000000 ] - [ -0.0000563400000000, 0.0000563400000000, 0.0069895400000000 ] - [ 0.0000000000000000, 0.0000525400000000, 0.0067821400000000 ] - [ 0.0000563400000000, -0.0000563400000000, 0.0069895400000000 ] - [ -0.0000563400000000, -0.0000563400000000, 0.0069895400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0078042700000000 ] - [ -0.0000173200000000, 0.0000000000000000, 0.0072589000000000 ] - [ 0.0000173200000000, 0.0000000000000000, 0.0072589000000000 ] - [ 0.0000000000000000, -0.0000173200000000, 0.0072589000000000 ] - [ -0.0000243300000000, -0.0000243300000000, 0.0071584400000000 ] - [ 0.0000243300000000, -0.0000243300000000, 0.0071584400000000 ] - [ 0.0000000000000000, 0.0000173200000000, 0.0072589000000000 ] - [ -0.0000243300000000, 0.0000243300000000, 0.0071584400000000 ] - [ 0.0000243300000000, 0.0000243300000000, 0.0071584400000000 ] - [ 0.0010938300000000, -0.0010938300000000, -0.0067378700000000 ] - [ -0.0010938300000000, -0.0010938300000000, -0.0067378700000000 ] - [ 0.0000000000000000, -0.0000802800000000, -0.0072169000000000 ] - [ 0.0000802800000000, 0.0000000000000000, -0.0072169000000000 ] - [ -0.0000802800000000, 0.0000000000000000, -0.0072169000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071669900000000 ] - [ 0.0010938300000000, 0.0010938300000000, -0.0067378700000000 ] - [ -0.0010938300000000, 0.0010938300000000, -0.0067378700000000 ] - [ 0.0000000000000000, 0.0000802800000000, -0.0072169000000000 ] - [ -0.0002441800000000, 0.0002441800000000, -0.0068960900000000 ] - [ 0.0002441800000000, 0.0002441800000000, -0.0068960900000000 ] - [ 0.0000000000000000, 0.0000605600000000, -0.0069723500000000 ] - [ -0.0000605600000000, 0.0000000000000000, -0.0069723500000000 ] - [ 0.0000605600000000, 0.0000000000000000, -0.0069723500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070067000000000 ] - [ -0.0002441800000000, -0.0002441800000000, -0.0068960900000000 ] - [ 0.0002441800000000, -0.0002441800000000, -0.0068960900000000 ] - [ 0.0000000000000000, -0.0000605600000000, -0.0069723500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0146249700000000 ] - [ 0.0004081400000000, 0.0000000000000000, -0.0189955300000000 ] - [ -0.0004081400000000, 0.0000000000000000, -0.0189955300000000 ] - [ 0.0000000000000000, 0.0004081400000000, -0.0189955300000000 ] - [ 0.0000747100000000, 0.0000747100000000, -0.0188677200000000 ] - [ -0.0000747100000000, 0.0000747100000000, -0.0188677200000000 ] - [ 0.0000000000000000, -0.0004081400000000, -0.0189955300000000 ] - [ 0.0000747100000000, -0.0000747100000000, -0.0188677200000000 ] - [ -0.0000747100000000, -0.0000747100000000, -0.0188677200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0205657400000000 ] - [ -0.0002538400000000, 0.0000000000000000, -0.0191017400000000 ] - [ 0.0002538400000000, 0.0000000000000000, -0.0191017400000000 ] - [ 0.0000000000000000, -0.0002538400000000, -0.0191017400000000 ] - [ -0.0000314800000000, -0.0000314800000000, -0.0190362600000000 ] - [ 0.0000314800000000, -0.0000314800000000, -0.0190362600000000 ] - [ 0.0000000000000000, 0.0002538400000000, -0.0191017400000000 ] - [ -0.0000314800000000, 0.0000314800000000, -0.0190362600000000 ] - [ 0.0000314800000000, 0.0000314800000000, -0.0190362600000000 ] - [ -0.0007736300000000, 0.0007736300000000, 0.0202704600000000 ] - [ 0.0007736300000000, 0.0007736300000000, 0.0202704600000000 ] - [ 0.0000000000000000, -0.0000212700000000, 0.0190124700000000 ] - [ 0.0000212700000000, 0.0000000000000000, 0.0190124700000000 ] - [ -0.0000212700000000, 0.0000000000000000, 0.0190124700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189828600000000 ] - [ -0.0007736300000000, -0.0007736300000000, 0.0202704600000000 ] - [ 0.0007736300000000, -0.0007736300000000, 0.0202704600000000 ] - [ 0.0000000000000000, 0.0000212700000000, 0.0190124700000000 ] - [ -0.0001903600000000, 0.0001903600000000, 0.0184393700000000 ] - [ 0.0001903600000000, 0.0001903600000000, 0.0184393700000000 ] - [ 0.0000000000000000, 0.0000575800000000, 0.0188010100000000 ] - [ -0.0000575800000000, 0.0000000000000000, 0.0188010100000000 ] - [ 0.0000575800000000, 0.0000000000000000, 0.0188010100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0188786000000000 ] - [ -0.0001903600000000, -0.0001903600000000, 0.0184393700000000 ] - [ 0.0001903600000000, -0.0001903600000000, 0.0184393700000000 ] - [ 0.0000000000000000, -0.0000575800000000, 0.0188010100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0005819100000000, -0.0004209800000000 ] - [ 0.0000298300000000, 0.0000728500000000, -0.0000125300000000 ] - [ -0.0000298300000000, 0.0000728500000000, -0.0000125300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001337500000000 ] - [ 0.0000039400000000, 0.0000000000000000, -0.0000079600000000 ] - [ -0.0000039400000000, 0.0000000000000000, -0.0000079600000000 ] - [ 0.0000000000000000, -0.0005819100000000, -0.0004209800000000 ] - [ 0.0000298300000000, -0.0000728500000000, -0.0000125300000000 ] - [ -0.0000298300000000, -0.0000728500000000, -0.0000125300000000 ] - [ 0.0000000000000000, -0.0022566800000000, -0.0014784100000000 ] - [ -0.0000419800000000, -0.0000638500000000, -0.0001191400000000 ] - [ 0.0000419800000000, -0.0000638500000000, -0.0001191400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000626900000000 ] - [ -0.0000173600000000, 0.0000000000000000, -0.0000197100000000 ] - [ 0.0000173600000000, 0.0000000000000000, -0.0000197100000000 ] - [ 0.0000000000000000, 0.0022566800000000, -0.0014784100000000 ] - [ -0.0000419800000000, 0.0000638500000000, -0.0001191400000000 ] - [ 0.0000419800000000, 0.0000638500000000, -0.0001191400000000 ] - [ -0.0005819100000000, 0.0000000000000000, -0.0004209800000000 ] - [ 0.0005819100000000, 0.0000000000000000, -0.0004209800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001337500000000 ] - [ -0.0000728500000000, 0.0000298300000000, -0.0000125300000000 ] - [ 0.0000728500000000, 0.0000298300000000, -0.0000125300000000 ] - [ 0.0000000000000000, 0.0000039400000000, -0.0000079600000000 ] - [ -0.0000728500000000, -0.0000298300000000, -0.0000125300000000 ] - [ 0.0000728500000000, -0.0000298300000000, -0.0000125300000000 ] - [ 0.0000000000000000, -0.0000039400000000, -0.0000079600000000 ] - [ 0.0022566800000000, 0.0000000000000000, -0.0014784100000000 ] - [ -0.0022566800000000, 0.0000000000000000, -0.0014784100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000626900000000 ] - [ 0.0000638500000000, -0.0000419800000000, -0.0001191400000000 ] - [ -0.0000638500000000, -0.0000419800000000, -0.0001191400000000 ] - [ 0.0000000000000000, -0.0000173600000000, -0.0000197100000000 ] - [ 0.0000638500000000, 0.0000419800000000, -0.0001191400000000 ] - [ -0.0000638500000000, 0.0000419800000000, -0.0001191400000000 ] - [ 0.0000000000000000, 0.0000173600000000, -0.0000197100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0230978700000000 ] - [ 0.0000509100000000, 0.0000000000000000, 0.0073784400000000 ] - [ -0.0000509100000000, 0.0000000000000000, 0.0073784400000000 ] - [ 0.0000000000000000, 0.0000509100000000, 0.0073784400000000 ] - [ -0.0000557400000000, -0.0000557400000000, 0.0071716800000000 ] - [ 0.0000557400000000, -0.0000557400000000, 0.0071716800000000 ] - [ 0.0000000000000000, -0.0000509100000000, 0.0073784400000000 ] - [ -0.0000557400000000, 0.0000557400000000, 0.0071716800000000 ] - [ 0.0000557400000000, 0.0000557400000000, 0.0071716800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063596000000000 ] - [ 0.0000171300000000, 0.0000000000000000, 0.0069025800000000 ] - [ -0.0000171300000000, 0.0000000000000000, 0.0069025800000000 ] - [ 0.0000000000000000, 0.0000171300000000, 0.0069025800000000 ] - [ 0.0000226900000000, 0.0000226900000000, 0.0070020800000000 ] - [ -0.0000226900000000, 0.0000226900000000, 0.0070020800000000 ] - [ 0.0000000000000000, -0.0000171300000000, 0.0069025800000000 ] - [ 0.0000226900000000, -0.0000226900000000, 0.0070020800000000 ] - [ -0.0000226900000000, -0.0000226900000000, 0.0070020800000000 ] - [ -0.0011011500000000, 0.0011011500000000, -0.0074233300000000 ] - [ 0.0011011500000000, 0.0011011500000000, -0.0074233300000000 ] - [ 0.0000000000000000, 0.0000806000000000, -0.0069434900000000 ] - [ -0.0000806000000000, 0.0000000000000000, -0.0069434900000000 ] - [ 0.0000806000000000, 0.0000000000000000, -0.0069434900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069908400000000 ] - [ -0.0011011500000000, -0.0011011500000000, -0.0074233300000000 ] - [ 0.0011011500000000, -0.0011011500000000, -0.0074233300000000 ] - [ 0.0000000000000000, -0.0000806000000000, -0.0069434900000000 ] - [ 0.0002437200000000, -0.0002437200000000, -0.0072639200000000 ] - [ -0.0002437200000000, -0.0002437200000000, -0.0072639200000000 ] - [ 0.0000000000000000, -0.0000600400000000, -0.0071874900000000 ] - [ 0.0000600400000000, 0.0000000000000000, -0.0071874900000000 ] - [ -0.0000600400000000, 0.0000000000000000, -0.0071874900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071564800000000 ] - [ 0.0002437200000000, 0.0002437200000000, -0.0072639200000000 ] - [ -0.0002437200000000, 0.0002437200000000, -0.0072639200000000 ] - [ 0.0000000000000000, 0.0000600400000000, -0.0071874900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0235138100000000 ] - [ -0.0004095300000000, 0.0000000000000000, -0.0189016800000000 ] - [ 0.0004095300000000, 0.0000000000000000, -0.0189016800000000 ] - [ 0.0000000000000000, -0.0004095300000000, -0.0189016800000000 ] - [ -0.0000756200000000, -0.0000756200000000, -0.0190303000000000 ] - [ 0.0000756200000000, -0.0000756200000000, -0.0190303000000000 ] - [ 0.0000000000000000, 0.0004095300000000, -0.0189016800000000 ] - [ -0.0000756200000000, 0.0000756200000000, -0.0190303000000000 ] - [ 0.0000756200000000, 0.0000756200000000, -0.0190303000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0173039200000000 ] - [ 0.0002528300000000, 0.0000000000000000, -0.0187926600000000 ] - [ -0.0002528300000000, 0.0000000000000000, -0.0187926600000000 ] - [ 0.0000000000000000, 0.0002528300000000, -0.0187926600000000 ] - [ 0.0000319200000000, 0.0000319200000000, -0.0188574300000000 ] - [ -0.0000319200000000, 0.0000319200000000, -0.0188574300000000 ] - [ 0.0000000000000000, -0.0002528300000000, -0.0187926600000000 ] - [ 0.0000319200000000, -0.0000319200000000, -0.0188574300000000 ] - [ -0.0000319200000000, -0.0000319200000000, -0.0188574300000000 ] - [ 0.0007681100000000, -0.0007681100000000, 0.0176247200000000 ] - [ -0.0007681100000000, -0.0007681100000000, 0.0176247200000000 ] - [ 0.0000000000000000, 0.0000204500000000, 0.0188844700000000 ] - [ -0.0000204500000000, 0.0000000000000000, 0.0188844700000000 ] - [ 0.0000204500000000, 0.0000000000000000, 0.0188844700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189136300000000 ] - [ 0.0007681100000000, 0.0007681100000000, 0.0176247200000000 ] - [ -0.0007681100000000, 0.0007681100000000, 0.0176247200000000 ] - [ 0.0000000000000000, -0.0000204500000000, 0.0188844700000000 ] - [ 0.0001896000000000, -0.0001896000000000, 0.0194597200000000 ] - [ -0.0001896000000000, -0.0001896000000000, 0.0194597200000000 ] - [ 0.0000000000000000, -0.0000588600000000, 0.0190970200000000 ] - [ 0.0000588600000000, 0.0000000000000000, 0.0190970200000000 ] - [ -0.0000588600000000, 0.0000000000000000, 0.0190970200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0190160700000000 ] - [ 0.0001896000000000, 0.0001896000000000, 0.0194597200000000 ] - [ -0.0001896000000000, 0.0001896000000000, 0.0194597200000000 ] - [ 0.0000000000000000, 0.0000588600000000, 0.0190970200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020441400000000, -0.0000123800000000, 0.0000088300000000 ] - [ -0.0003385000000000, -0.0003445000000000, 0.0001908400000000 ] - [ -0.0003394000000000, 0.0003425100000000, -0.0001887600000000 ] - [ 0.0000417600000000, 0.0000000000000000, -0.0000014800000000 ] - [ -0.0000420300000000, 0.0000000000000000, 0.0001303200000000 ] - [ -0.0000425400000000, 0.0000000000000000, -0.0001297900000000 ] - [ 0.0020441400000000, 0.0000123800000000, 0.0000088300000000 ] - [ -0.0003385000000000, 0.0003445000000000, 0.0001908400000000 ] - [ -0.0003394000000000, -0.0003425100000000, -0.0001887600000000 ] - [ 0.0002911800000000, 0.0000003200000000, 0.0000000800000000 ] - [ -0.0001518000000000, -0.0000181700000000, 0.0000150600000000 ] - [ -0.0001521900000000, 0.0000183800000000, -0.0000151500000000 ] - [ 0.0000491000000000, 0.0000000000000000, -0.0000000400000000 ] - [ -0.0000226400000000, 0.0000000000000000, 0.0000449400000000 ] - [ -0.0000227900000000, 0.0000000000000000, -0.0000449700000000 ] - [ 0.0002911800000000, -0.0000003200000000, 0.0000000800000000 ] - [ -0.0001518000000000, 0.0000181700000000, 0.0000150600000000 ] - [ -0.0001521900000000, -0.0000183800000000, -0.0000151500000000 ] - [ 0.0061798400000000, 0.0000000000000000, 0.0028205900000000 ] - [ 0.0064507400000000, 0.0000000000000000, -0.0030203200000000 ] - [ -0.0010638700000000, 0.0000000000000000, 0.0000024000000000 ] - [ 0.0001195800000000, 0.0003264000000000, 0.0002268300000000 ] - [ 0.0001207000000000, -0.0003258700000000, -0.0002264200000000 ] - [ -0.0002330300000000, -0.0000000400000000, -0.0000000300000000 ] - [ 0.0001195800000000, -0.0003264000000000, 0.0002268300000000 ] - [ 0.0001207000000000, 0.0003258700000000, -0.0002264200000000 ] - [ -0.0002330300000000, 0.0000000400000000, -0.0000000300000000 ] - [ 0.0000752600000000, 0.0000000000000000, 0.0000991800000000 ] - [ 0.0000755700000000, 0.0000000000000000, -0.0000994900000000 ] - [ -0.0001478700000000, 0.0000000000000000, -0.0000002800000000 ] - [ 0.0000542800000000, 0.0001348300000000, 0.0000664200000000 ] - [ 0.0000543700000000, -0.0001348200000000, -0.0000662400000000 ] - [ -0.0001024400000000, -0.0000003000000000, -0.0000001600000000 ] - [ 0.0000542800000000, -0.0001348300000000, 0.0000664200000000 ] - [ 0.0000543700000000, 0.0001348200000000, -0.0000662400000000 ] - [ -0.0001024400000000, 0.0000003000000000, -0.0000001600000000 ] - [ 0.0008967700000000, 0.0000000000000000, 0.0070615400000000 ] - [ -0.0003458200000000, 0.0000000000000000, 0.0066594400000000 ] - [ -0.0003449600000000, 0.0000000000000000, 0.0074789800000000 ] - [ 0.0002154900000000, 0.0000003500000000, 0.0070714600000000 ] - [ -0.0001097200000000, -0.0000826500000000, 0.0069954000000000 ] - [ -0.0001100600000000, 0.0000824500000000, 0.0071456100000000 ] - [ 0.0002154900000000, -0.0000003500000000, 0.0070714600000000 ] - [ -0.0001097200000000, 0.0000826500000000, 0.0069954000000000 ] - [ -0.0001100600000000, -0.0000824500000000, 0.0071456100000000 ] - [ 0.0010192200000000, 0.0000000000000000, 0.0070681300000000 ] - [ -0.0004021100000000, 0.0000000000000000, 0.0073256700000000 ] - [ -0.0004025800000000, 0.0000000000000000, 0.0068180700000000 ] - [ 0.0005045800000000, -0.0000002000000000, 0.0070705000000000 ] - [ -0.0002374600000000, -0.0001381700000000, 0.0071024400000000 ] - [ -0.0002376900000000, 0.0001375500000000, 0.0070393300000000 ] - [ 0.0005045800000000, 0.0000002000000000, 0.0070705000000000 ] - [ -0.0002374600000000, 0.0001381700000000, 0.0071024400000000 ] - [ -0.0002376900000000, -0.0001375500000000, 0.0070393300000000 ] - [ 0.0026459500000000, -0.0015944000000000, -0.0078260400000000 ] - [ 0.0027061000000000, 0.0016699400000000, -0.0062823500000000 ] - [ -0.0005654200000000, -0.0000013700000000, -0.0070715400000000 ] - [ 0.0001281200000000, 0.0000000000000000, -0.0070494800000000 ] - [ 0.0001301800000000, 0.0000000000000000, -0.0070917300000000 ] - [ -0.0002407700000000, 0.0000000000000000, -0.0070704500000000 ] - [ 0.0026459500000000, 0.0015944000000000, -0.0078260400000000 ] - [ 0.0027061000000000, -0.0016699400000000, -0.0062823500000000 ] - [ -0.0005654200000000, 0.0000013700000000, -0.0070715400000000 ] - [ 0.0000983300000000, -0.0000149200000000, -0.0072600200000000 ] - [ 0.0000981100000000, 0.0000151700000000, -0.0068818100000000 ] - [ -0.0001601800000000, 0.0000002500000000, -0.0070705400000000 ] - [ 0.0000567300000000, 0.0000000000000000, -0.0071299800000000 ] - [ 0.0000572300000000, 0.0000000000000000, -0.0070124000000000 ] - [ -0.0001133300000000, 0.0000000000000000, -0.0070712900000000 ] - [ 0.0000983300000000, 0.0000149200000000, -0.0072600200000000 ] - [ 0.0000981100000000, -0.0000151700000000, -0.0068818100000000 ] - [ -0.0001601800000000, -0.0000002500000000, -0.0070705400000000 ] - [ -0.0349352900000000, 0.0000000000000000, -0.0188258400000000 ] - [ 0.0033387200000000, 0.0000000000000000, -0.0192238500000000 ] - [ 0.0033257300000000, 0.0000000000000000, -0.0186996300000000 ] - [ -0.0008819800000000, -0.0000022300000000, -0.0189583100000000 ] - [ 0.0003723200000000, 0.0003578400000000, -0.0190043200000000 ] - [ 0.0003730300000000, -0.0003567700000000, -0.0189149900000000 ] - [ -0.0008819800000000, 0.0000022300000000, -0.0189583100000000 ] - [ 0.0003723200000000, -0.0003578400000000, -0.0190043200000000 ] - [ 0.0003730300000000, 0.0003567700000000, -0.0189149900000000 ] - [ -0.0004008300000000, 0.0000000000000000, -0.0189589400000000 ] - [ 0.0002170300000000, 0.0000000000000000, -0.0190318100000000 ] - [ 0.0002173100000000, 0.0000000000000000, -0.0188861300000000 ] - [ -0.0002943200000000, -0.0000000500000000, -0.0189590100000000 ] - [ 0.0001630300000000, 0.0000960600000000, -0.0190267100000000 ] - [ 0.0001632800000000, -0.0000957800000000, -0.0188914900000000 ] - [ -0.0002943200000000, 0.0000000500000000, -0.0189590100000000 ] - [ 0.0001630300000000, -0.0000960600000000, -0.0190267100000000 ] - [ 0.0001632800000000, 0.0000957800000000, -0.0188914900000000 ] - [ -0.0001052800000000, -0.0002118200000000, 0.0184017000000000 ] - [ -0.0001065400000000, 0.0002118800000000, 0.0195167500000000 ] - [ 0.0003098800000000, 0.0000001600000000, 0.0189597600000000 ] - [ -0.0000866800000000, 0.0000000000000000, 0.0189321000000000 ] - [ -0.0000869400000000, 0.0000000000000000, 0.0189856200000000 ] - [ 0.0001748900000000, 0.0000000000000000, 0.0189594200000000 ] - [ -0.0001052800000000, 0.0002118200000000, 0.0184017000000000 ] - [ -0.0001065400000000, -0.0002118800000000, 0.0195167500000000 ] - [ 0.0003098800000000, -0.0000001600000000, 0.0189597600000000 ] - [ 0.0005863900000000, -0.0014280200000000, 0.0207034500000000 ] - [ 0.0005818600000000, 0.0014269400000000, 0.0172135000000000 ] - [ 0.0007470900000000, 0.0000004900000000, 0.0189579400000000 ] - [ -0.0001736200000000, 0.0000000000000000, 0.0189080300000000 ] - [ -0.0001748500000000, 0.0000000000000000, 0.0190108500000000 ] - [ 0.0003680800000000, 0.0000000000000000, 0.0189585900000000 ] - [ 0.0005863900000000, 0.0014280200000000, 0.0207034500000000 ] - [ 0.0005818600000000, -0.0014269400000000, 0.0172135000000000 ] - [ 0.0007470900000000, -0.0000004900000000, 0.0189579400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0028085500000000, 0.0040521600000000 ] - [ 0.0003156800000000, -0.0001057700000000, 0.0004177500000000 ] - [ -0.0003156800000000, -0.0001057700000000, 0.0004177500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002472600000000 ] - [ 0.0000553900000000, 0.0000000000000000, 0.0000730800000000 ] - [ -0.0000553900000000, 0.0000000000000000, 0.0000730800000000 ] - [ 0.0000000000000000, 0.0028085500000000, 0.0040521600000000 ] - [ 0.0003156800000000, 0.0001057700000000, 0.0004177500000000 ] - [ -0.0003156800000000, 0.0001057700000000, 0.0004177500000000 ] - [ 0.0000000000000000, -0.0000481200000000, -0.0002996400000000 ] - [ -0.0002366100000000, 0.0000375900000000, -0.0001601000000000 ] - [ 0.0002366100000000, 0.0000375900000000, -0.0001601000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000234100000000 ] - [ -0.0000327900000000, 0.0000000000000000, -0.0000078900000000 ] - [ 0.0000327900000000, 0.0000000000000000, -0.0000078900000000 ] - [ 0.0000000000000000, 0.0000481200000000, -0.0002996400000000 ] - [ -0.0002366100000000, -0.0000375900000000, -0.0001601000000000 ] - [ 0.0002366100000000, -0.0000375900000000, -0.0001601000000000 ] - [ 0.0028085500000000, 0.0000000000000000, 0.0040521600000000 ] - [ -0.0028085500000000, 0.0000000000000000, 0.0040521600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002472600000000 ] - [ 0.0001057700000000, 0.0003156800000000, 0.0004177500000000 ] - [ -0.0001057700000000, 0.0003156800000000, 0.0004177500000000 ] - [ 0.0000000000000000, 0.0000553900000000, 0.0000730800000000 ] - [ 0.0001057700000000, -0.0003156800000000, 0.0004177500000000 ] - [ -0.0001057700000000, -0.0003156800000000, 0.0004177500000000 ] - [ 0.0000000000000000, -0.0000553900000000, 0.0000730800000000 ] - [ 0.0000481200000000, 0.0000000000000000, -0.0002996400000000 ] - [ -0.0000481200000000, 0.0000000000000000, -0.0002996400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000234100000000 ] - [ -0.0000375900000000, -0.0002366100000000, -0.0001601000000000 ] - [ 0.0000375900000000, -0.0002366100000000, -0.0001601000000000 ] - [ 0.0000000000000000, -0.0000327900000000, -0.0000078900000000 ] - [ -0.0000375900000000, 0.0002366100000000, -0.0001601000000000 ] - [ 0.0000375900000000, 0.0002366100000000, -0.0001601000000000 ] - [ 0.0000000000000000, 0.0000327900000000, -0.0000078900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0116292600000000 ] - [ -0.0004045000000000, 0.0000000000000000, 0.0070232900000000 ] - [ 0.0004045000000000, 0.0000000000000000, 0.0070232900000000 ] - [ 0.0000000000000000, -0.0004045000000000, 0.0070232900000000 ] - [ -0.0001311300000000, -0.0001311300000000, 0.0071518800000000 ] - [ 0.0001311300000000, -0.0001311300000000, 0.0071518800000000 ] - [ 0.0000000000000000, 0.0004045000000000, 0.0070232900000000 ] - [ -0.0001311300000000, 0.0001311300000000, 0.0071518800000000 ] - [ 0.0001311300000000, 0.0001311300000000, 0.0071518800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0054224700000000 ] - [ 0.0003805700000000, 0.0000000000000000, 0.0069152400000000 ] - [ -0.0003805700000000, 0.0000000000000000, 0.0069152400000000 ] - [ 0.0000000000000000, 0.0003805700000000, 0.0069152400000000 ] - [ 0.0001984500000000, 0.0001984500000000, 0.0069814100000000 ] - [ -0.0001984500000000, 0.0001984500000000, 0.0069814100000000 ] - [ 0.0000000000000000, -0.0003805700000000, 0.0069152400000000 ] - [ 0.0001984500000000, -0.0001984500000000, 0.0069814100000000 ] - [ -0.0001984500000000, -0.0001984500000000, 0.0069814100000000 ] - [ -0.0006489200000000, 0.0006489200000000, -0.0057470700000000 ] - [ 0.0006489200000000, 0.0006489200000000, -0.0057470700000000 ] - [ 0.0000000000000000, -0.0000658900000000, -0.0070064700000000 ] - [ 0.0000658900000000, 0.0000000000000000, -0.0070064700000000 ] - [ -0.0000658900000000, 0.0000000000000000, -0.0070064700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070372400000000 ] - [ -0.0006489200000000, -0.0006489200000000, -0.0057470700000000 ] - [ 0.0006489200000000, -0.0006489200000000, -0.0057470700000000 ] - [ 0.0000000000000000, 0.0000658900000000, -0.0070064700000000 ] - [ 0.0000129700000000, -0.0000129700000000, -0.0075804000000000 ] - [ -0.0000129700000000, -0.0000129700000000, -0.0075804000000000 ] - [ 0.0000000000000000, 0.0000005900000000, -0.0072186500000000 ] - [ -0.0000005900000000, 0.0000000000000000, -0.0072186500000000 ] - [ 0.0000005900000000, 0.0000000000000000, -0.0072186500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071378800000000 ] - [ 0.0000129700000000, 0.0000129700000000, -0.0075804000000000 ] - [ -0.0000129700000000, 0.0000129700000000, -0.0075804000000000 ] - [ 0.0000000000000000, -0.0000005900000000, -0.0072186500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0470786300000000 ] - [ 0.0002593900000000, 0.0000000000000000, -0.0200057600000000 ] - [ -0.0002593900000000, 0.0000000000000000, -0.0200057600000000 ] - [ 0.0000000000000000, 0.0002593900000000, -0.0200057600000000 ] - [ 0.0000447000000000, 0.0000447000000000, -0.0193708400000000 ] - [ -0.0000447000000000, 0.0000447000000000, -0.0193708400000000 ] - [ 0.0000000000000000, -0.0002593900000000, -0.0200057600000000 ] - [ 0.0000447000000000, -0.0000447000000000, -0.0193708400000000 ] - [ -0.0000447000000000, -0.0000447000000000, -0.0193708400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0179762500000000 ] - [ 0.0000734100000000, 0.0000000000000000, -0.0185419300000000 ] - [ -0.0000734100000000, 0.0000000000000000, -0.0185419300000000 ] - [ 0.0000000000000000, 0.0000734100000000, -0.0185419300000000 ] - [ 0.0000678600000000, 0.0000678600000000, -0.0186254800000000 ] - [ -0.0000678600000000, 0.0000678600000000, -0.0186254800000000 ] - [ 0.0000000000000000, -0.0000734100000000, -0.0185419300000000 ] - [ 0.0000678600000000, -0.0000678600000000, -0.0186254800000000 ] - [ -0.0000678600000000, -0.0000678600000000, -0.0186254800000000 ] - [ -0.0005586900000000, 0.0005586900000000, 0.0197811000000000 ] - [ 0.0005586900000000, 0.0005586900000000, 0.0197811000000000 ] - [ 0.0000000000000000, 0.0000266800000000, 0.0189806400000000 ] - [ -0.0000266800000000, 0.0000000000000000, 0.0189806400000000 ] - [ 0.0000266800000000, 0.0000000000000000, 0.0189806400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189594400000000 ] - [ -0.0005586900000000, -0.0005586900000000, 0.0197811000000000 ] - [ 0.0005586900000000, -0.0005586900000000, 0.0197811000000000 ] - [ 0.0000000000000000, -0.0000266800000000, 0.0189806400000000 ] - [ 0.0017421800000000, -0.0017421800000000, 0.0201084000000000 ] - [ -0.0017421800000000, -0.0017421800000000, 0.0201084000000000 ] - [ 0.0000000000000000, 0.0000508800000000, 0.0187979900000000 ] - [ -0.0000508800000000, 0.0000000000000000, 0.0187979900000000 ] - [ 0.0000508800000000, 0.0000000000000000, 0.0187979900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0188656300000000 ] - [ 0.0017421800000000, 0.0017421800000000, 0.0201084000000000 ] - [ -0.0017421800000000, 0.0017421800000000, 0.0201084000000000 ] - [ 0.0000000000000000, -0.0000508800000000, 0.0187979900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0029179000000000, -0.0040934400000000 ] - [ -0.0003151900000000, 0.0001070300000000, -0.0004182800000000 ] - [ 0.0003151900000000, 0.0001070300000000, -0.0004182800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002505500000000 ] - [ -0.0000548300000000, 0.0000000000000000, -0.0000732000000000 ] - [ 0.0000548300000000, 0.0000000000000000, -0.0000732000000000 ] - [ 0.0000000000000000, -0.0029179000000000, -0.0040934400000000 ] - [ -0.0003151900000000, -0.0001070300000000, -0.0004182800000000 ] - [ 0.0003151900000000, -0.0001070300000000, -0.0004182800000000 ] - [ 0.0000000000000000, 0.0000467000000000, 0.0002983700000000 ] - [ 0.0002357800000000, -0.0000375800000000, 0.0001596900000000 ] - [ -0.0002357800000000, -0.0000375800000000, 0.0001596900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000236900000000 ] - [ 0.0000327200000000, 0.0000000000000000, 0.0000079500000000 ] - [ -0.0000327200000000, 0.0000000000000000, 0.0000079500000000 ] - [ 0.0000000000000000, -0.0000467000000000, 0.0002983700000000 ] - [ 0.0002357800000000, 0.0000375800000000, 0.0001596900000000 ] - [ -0.0002357800000000, 0.0000375800000000, 0.0001596900000000 ] - [ -0.0029179000000000, 0.0000000000000000, -0.0040934400000000 ] - [ 0.0029179000000000, 0.0000000000000000, -0.0040934400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002505500000000 ] - [ -0.0001070300000000, -0.0003151900000000, -0.0004182800000000 ] - [ 0.0001070300000000, -0.0003151900000000, -0.0004182800000000 ] - [ 0.0000000000000000, -0.0000548300000000, -0.0000732000000000 ] - [ -0.0001070300000000, 0.0003151900000000, -0.0004182800000000 ] - [ 0.0001070300000000, 0.0003151900000000, -0.0004182800000000 ] - [ 0.0000000000000000, 0.0000548300000000, -0.0000732000000000 ] - [ -0.0000467000000000, 0.0000000000000000, 0.0002983700000000 ] - [ 0.0000467000000000, 0.0000000000000000, 0.0002983700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000236900000000 ] - [ 0.0000375800000000, 0.0002357800000000, 0.0001596900000000 ] - [ -0.0000375800000000, 0.0002357800000000, 0.0001596900000000 ] - [ 0.0000000000000000, 0.0000327200000000, 0.0000079500000000 ] - [ 0.0000375800000000, -0.0002357800000000, 0.0001596900000000 ] - [ -0.0000375800000000, -0.0002357800000000, 0.0001596900000000 ] - [ 0.0000000000000000, -0.0000327200000000, 0.0000079500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027469100000000 ] - [ 0.0004026700000000, 0.0000000000000000, 0.0071213700000000 ] - [ -0.0004026700000000, 0.0000000000000000, 0.0071213700000000 ] - [ 0.0000000000000000, 0.0004026700000000, 0.0071213700000000 ] - [ 0.0001313600000000, 0.0001313600000000, 0.0069928700000000 ] - [ -0.0001313600000000, 0.0001313600000000, 0.0069928700000000 ] - [ 0.0000000000000000, -0.0004026700000000, 0.0071213700000000 ] - [ 0.0001313600000000, -0.0001313600000000, 0.0069928700000000 ] - [ -0.0001313600000000, -0.0001313600000000, 0.0069928700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0086851000000000 ] - [ -0.0003801900000000, 0.0000000000000000, 0.0072277900000000 ] - [ 0.0003801900000000, 0.0000000000000000, 0.0072277900000000 ] - [ 0.0000000000000000, -0.0003801900000000, 0.0072277900000000 ] - [ -0.0001976500000000, -0.0001976500000000, 0.0071621000000000 ] - [ 0.0001976500000000, -0.0001976500000000, 0.0071621000000000 ] - [ 0.0000000000000000, 0.0003801900000000, 0.0072277900000000 ] - [ -0.0001976500000000, 0.0001976500000000, 0.0071621000000000 ] - [ 0.0001976500000000, 0.0001976500000000, 0.0071621000000000 ] - [ 0.0006394900000000, -0.0006394900000000, -0.0083961800000000 ] - [ -0.0006394900000000, -0.0006394900000000, -0.0083961800000000 ] - [ 0.0000000000000000, 0.0000674600000000, -0.0071363900000000 ] - [ -0.0000674600000000, 0.0000000000000000, -0.0071363900000000 ] - [ 0.0000674600000000, 0.0000000000000000, -0.0071363900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0071060900000000 ] - [ 0.0006394900000000, 0.0006394900000000, -0.0083961800000000 ] - [ -0.0006394900000000, 0.0006394900000000, -0.0083961800000000 ] - [ 0.0000000000000000, -0.0000674600000000, -0.0071363900000000 ] - [ -0.0000126700000000, 0.0000126700000000, -0.0065651400000000 ] - [ 0.0000126700000000, 0.0000126700000000, -0.0065651400000000 ] - [ 0.0000000000000000, -0.0000004700000000, -0.0069260400000000 ] - [ 0.0000004700000000, 0.0000000000000000, -0.0069260400000000 ] - [ -0.0000004700000000, 0.0000000000000000, -0.0069260400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070064600000000 ] - [ -0.0000126700000000, -0.0000126700000000, -0.0065651400000000 ] - [ 0.0000126700000000, -0.0000126700000000, -0.0065651400000000 ] - [ 0.0000000000000000, 0.0000004700000000, -0.0069260400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0091263300000000 ] - [ -0.0002648400000000, 0.0000000000000000, -0.0179135100000000 ] - [ 0.0002648400000000, 0.0000000000000000, -0.0179135100000000 ] - [ 0.0000000000000000, -0.0002648400000000, -0.0179135100000000 ] - [ -0.0000448300000000, -0.0000448300000000, -0.0185480400000000 ] - [ 0.0000448300000000, -0.0000448300000000, -0.0185480400000000 ] - [ 0.0000000000000000, 0.0002648400000000, -0.0179135100000000 ] - [ -0.0000448300000000, 0.0000448300000000, -0.0185480400000000 ] - [ 0.0000448300000000, 0.0000448300000000, -0.0185480400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0199413500000000 ] - [ -0.0000727700000000, 0.0000000000000000, -0.0193754200000000 ] - [ 0.0000727700000000, 0.0000000000000000, -0.0193754200000000 ] - [ 0.0000000000000000, -0.0000727700000000, -0.0193754200000000 ] - [ -0.0000674800000000, -0.0000674800000000, -0.0192921700000000 ] - [ 0.0000674800000000, -0.0000674800000000, -0.0192921700000000 ] - [ 0.0000000000000000, 0.0000727700000000, -0.0193754200000000 ] - [ -0.0000674800000000, 0.0000674800000000, -0.0192921700000000 ] - [ 0.0000674800000000, 0.0000674800000000, -0.0192921700000000 ] - [ 0.0005560200000000, -0.0005560200000000, 0.0181388100000000 ] - [ -0.0005560200000000, -0.0005560200000000, 0.0181388100000000 ] - [ 0.0000000000000000, -0.0000268600000000, 0.0189373900000000 ] - [ 0.0000268600000000, 0.0000000000000000, 0.0189373900000000 ] - [ -0.0000268600000000, 0.0000000000000000, 0.0189373900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189589300000000 ] - [ 0.0005560200000000, 0.0005560200000000, 0.0181388100000000 ] - [ -0.0005560200000000, 0.0005560200000000, 0.0181388100000000 ] - [ 0.0000000000000000, 0.0000268600000000, 0.0189373900000000 ] - [ -0.0017476400000000, 0.0017476400000000, 0.0178127100000000 ] - [ 0.0017476400000000, 0.0017476400000000, 0.0178127100000000 ] - [ 0.0000000000000000, -0.0000516900000000, 0.0191215000000000 ] - [ 0.0000516900000000, 0.0000000000000000, 0.0191215000000000 ] - [ -0.0000516900000000, 0.0000000000000000, 0.0191215000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0190536700000000 ] - [ -0.0017476400000000, -0.0017476400000000, 0.0178127100000000 ] - [ 0.0017476400000000, -0.0017476400000000, 0.0178127100000000 ] - [ 0.0000000000000000, 0.0000516900000000, 0.0191215000000000 ]