# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e2bbed08-3f4a-4b63-8388-6235bcbe4564/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 K2UO4 / I4/mmm (139) / materials id 3808](https://mdr.nims.go.jp/datasets/dc6a6e6a-abda-413d-9c87-1176d642a37b) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.156190100000000, 2.156190100000000, 6.672183860000000 ] # a - [ 2.156190100000000, -2.156190100000000, 6.672183860000000 ] # b - [ 2.156190100000000, 2.156190100000000, -6.672183860000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 1.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.145396230000000, 0.145396230000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.854603770000000, 0.854603770000000, 0.000000000000000 ] mass: 15.999400 - symbol: K # 5 coordinates: [ 0.652045700000000, 0.652045700000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.347954300000000, 0.347954300000000, 0.000000000000000 ] mass: 39.098300 - symbol: U # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.231890499821885, 0.074937982899050 ] # a* - [ 0.231890499821885, 0.000000000000000, 0.074937982899050 ] # b* - [ 0.231890499821885, 0.231890499821885, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.312380200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.312380200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.344367719999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145396230000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354603770000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645396230000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854603770000000 ] mass: 15.999400 reduced_to: 4 - symbol: K # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.152045700000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.347954300000000 ] mass: 39.098300 reduced_to: 10 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.652045700000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.847954300000000 ] mass: 39.098300 reduced_to: 10 - symbol: U # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 13 - symbol: U # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 13supercell: lattice: - [ 12.937140599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.937140599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.344367719999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.145396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.354603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.645396230000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.854603770000000 ] mass: 15.999400 reduced_to: 28 - symbol: K # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.152045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.347954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.652045700000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: K # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.847954300000000 ] mass: 39.098300 reduced_to: 82 - symbol: U # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 238.028910 reduced_to: 109 - symbol: U # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 238.028910 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.007731840000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -6.097545960000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.601791120000000 ]- # 2 (O) - [ -6.097545960000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.007731840000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.601791120000000 ]- # 3 (O) - [ -1.028991020000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.028991020000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.014514070000000 ]- # 4 (O) - [ -1.028991020000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.028991020000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -3.014514070000000 ]- # 5 (K) - [ 1.142066060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.142066060000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.331443390000000 ]- # 6 (K) - [ 1.142066060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.142066060000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.331443390000000 ]- # 7 (U) - [ 6.879127690000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 6.879127690000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.569723600000000 ]dielectric_constant: - [ 4.185963970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.185963970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.154310250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0278883500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016469200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0016283400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002394900000000, -0.0000184100000000, 0.0000000000000000 ] - [ 0.0003195300000000, 0.0009542800000000, 0.0000000000000000 ] - [ 0.0003192000000000, -0.0009465900000000, 0.0000000000000000 ] - [ -0.0002394900000000, 0.0000184100000000, 0.0000000000000000 ] - [ 0.0003195300000000, -0.0009542800000000, 0.0000000000000000 ] - [ 0.0003192000000000, 0.0009465900000000, 0.0000000000000000 ] - [ 0.0009772500000000, -0.0072138900000000, 0.0000000000000000 ] - [ 0.0023142700000000, -0.0000001400000000, 0.0000000000000000 ] - [ 0.0009809500000000, 0.0071170800000000, 0.0000000000000000 ] - [ 0.0009772500000000, 0.0072138900000000, 0.0000000000000000 ] - [ 0.0023142700000000, 0.0000001400000000, 0.0000000000000000 ] - [ 0.0009809500000000, -0.0071170800000000, 0.0000000000000000 ] - [ -0.0004764600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010389300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004589700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023103300000000, 0.0000055500000000, 0.0001631000000000 ] - [ 0.0004716700000000, -0.0003376600000000, 0.0002294500000000 ] - [ 0.0004707100000000, 0.0003339700000000, 0.0001701600000000 ] - [ -0.0023103300000000, -0.0000055500000000, 0.0001631000000000 ] - [ 0.0004716700000000, 0.0003376600000000, 0.0002294500000000 ] - [ 0.0004707100000000, -0.0003339700000000, 0.0001701600000000 ] - [ -0.0001384000000000, 0.0000000000000000, 0.0001963500000000 ] - [ 0.0000656800000000, 0.0000000000000000, 0.0003406400000000 ] - [ 0.0000662900000000, 0.0000000000000000, 0.0000741100000000 ] - [ -0.0001282800000000, 0.0000000000000000, 0.0012266400000000 ] - [ 0.0001865400000000, 0.0000000000000000, -0.0002155100000000 ] - [ -0.0001259900000000, 0.0000000000000000, -0.0016457700000000 ] - [ -0.0000470600000000, 0.0000440600000000, -0.0000926100000000 ] - [ 0.0000904100000000, 0.0000002500000000, -0.0002019800000000 ] - [ -0.0000460800000000, -0.0000437500000000, -0.0003360800000000 ] - [ -0.0000470600000000, -0.0000440600000000, -0.0000926100000000 ] - [ 0.0000904100000000, -0.0000002500000000, -0.0002019800000000 ] - [ -0.0000460800000000, 0.0000437500000000, -0.0003360800000000 ] - [ -0.0000550400000000, -0.0003620900000000, 0.0000000000000000 ] - [ 0.0001095100000000, -0.0000066000000000, 0.0000000000000000 ] - [ -0.0000538400000000, 0.0003522500000000, 0.0000000000000000 ] - [ -0.0000550400000000, 0.0003620900000000, 0.0000000000000000 ] - [ 0.0001095100000000, 0.0000066000000000, 0.0000000000000000 ] - [ -0.0000538400000000, -0.0003522500000000, 0.0000000000000000 ] - [ -0.0000232800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000474200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000231500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011151600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005634600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005621800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003997500000000, -0.0000004200000000, 0.0000000000000000 ] - [ 0.0002030200000000, 0.0000311100000000, 0.0000000000000000 ] - [ 0.0001985000000000, -0.0000308200000000, 0.0000000000000000 ] - [ -0.0003997500000000, 0.0000004200000000, 0.0000000000000000 ] - [ 0.0002030200000000, -0.0000311100000000, 0.0000000000000000 ] - [ 0.0001985000000000, 0.0000308200000000, 0.0000000000000000 ] - [ -0.0001282800000000, 0.0000000000000000, -0.0012266400000000 ] - [ 0.0001865400000000, 0.0000000000000000, 0.0002155100000000 ] - [ -0.0001259900000000, 0.0000000000000000, 0.0016457700000000 ] - [ -0.0000470600000000, 0.0000440600000000, 0.0000926100000000 ] - [ 0.0000904100000000, 0.0000002500000000, 0.0002019800000000 ] - [ -0.0000460800000000, -0.0000437500000000, 0.0003360800000000 ] - [ -0.0000470600000000, -0.0000440600000000, 0.0000926100000000 ] - [ 0.0000904100000000, -0.0000002500000000, 0.0002019800000000 ] - [ -0.0000460800000000, 0.0000437500000000, 0.0003360800000000 ] - [ -0.0023103300000000, 0.0000055500000000, -0.0001631000000000 ] - [ 0.0004716700000000, -0.0003376600000000, -0.0002294500000000 ] - [ 0.0004707100000000, 0.0003339700000000, -0.0001701600000000 ] - [ -0.0023103300000000, -0.0000055500000000, -0.0001631000000000 ] - [ 0.0004716700000000, 0.0003376600000000, -0.0002294500000000 ] - [ 0.0004707100000000, -0.0003339700000000, -0.0001701600000000 ] - [ -0.0001384000000000, 0.0000000000000000, -0.0001963500000000 ] - [ 0.0000656800000000, 0.0000000000000000, -0.0003406400000000 ] - [ 0.0000662900000000, 0.0000000000000000, -0.0000741100000000 ] - [ 0.0001757200000000, 0.0000000000000000, -0.0012822400000000 ] - [ -0.0005174900000000, 0.0000000000000000, 0.0000603600000000 ] - [ 0.0001073700000000, 0.0000000000000000, 0.0014556900000000 ] - [ 0.0001484900000000, -0.0001969400000000, -0.0000743700000000 ] - [ -0.0002381400000000, -0.0000004800000000, 0.0000602600000000 ] - [ 0.0001438000000000, 0.0001976800000000, 0.0001965100000000 ] - [ 0.0001484900000000, 0.0001969400000000, -0.0000743700000000 ] - [ -0.0002381400000000, 0.0000004800000000, 0.0000602600000000 ] - [ 0.0001438000000000, -0.0001976800000000, 0.0001965100000000 ] - [ 0.0002741200000000, 0.0000009100000000, -0.0000573900000000 ] - [ -0.0001382000000000, 0.0001022400000000, -0.0002353400000000 ] - [ -0.0001380900000000, -0.0001006300000000, 0.0001163400000000 ] - [ 0.0002741200000000, -0.0000009100000000, -0.0000573900000000 ] - [ -0.0001382000000000, -0.0001022400000000, -0.0002353400000000 ] - [ -0.0001380900000000, 0.0001006300000000, 0.0001163400000000 ] - [ 0.0000787800000000, 0.0000000000000000, -0.0000585800000000 ] - [ -0.0000387600000000, 0.0000000000000000, -0.0001010800000000 ] - [ -0.0000391800000000, 0.0000000000000000, -0.0000172700000000 ] - [ 0.0002741200000000, 0.0000009100000000, 0.0000573900000000 ] - [ -0.0001382000000000, 0.0001022400000000, 0.0002353400000000 ] - [ -0.0001380900000000, -0.0001006300000000, -0.0001163400000000 ] - [ 0.0002741200000000, -0.0000009100000000, 0.0000573900000000 ] - [ -0.0001382000000000, -0.0001022400000000, 0.0002353400000000 ] - [ -0.0001380900000000, 0.0001006300000000, -0.0001163400000000 ] - [ 0.0000787800000000, 0.0000000000000000, 0.0000585800000000 ] - [ -0.0000387600000000, 0.0000000000000000, 0.0001010800000000 ] - [ -0.0000391800000000, 0.0000000000000000, 0.0000172700000000 ] - [ 0.0001757200000000, 0.0000000000000000, 0.0012822400000000 ] - [ -0.0005174900000000, 0.0000000000000000, -0.0000603600000000 ] - [ 0.0001073700000000, 0.0000000000000000, -0.0014556900000000 ] - [ 0.0001484900000000, -0.0001969400000000, 0.0000743700000000 ] - [ -0.0002381400000000, -0.0000004800000000, -0.0000602600000000 ] - [ 0.0001438000000000, 0.0001976800000000, -0.0001965100000000 ] - [ 0.0001484900000000, 0.0001969400000000, 0.0000743700000000 ] - [ -0.0002381400000000, 0.0000004800000000, -0.0000602600000000 ] - [ 0.0001438000000000, -0.0001976800000000, -0.0001965100000000 ] - [ 0.0189469600000000, 0.0002934400000000, 0.0000000000000000 ] - [ -0.0041679400000000, 0.0016337600000000, 0.0000000000000000 ] - [ -0.0041555400000000, -0.0016174000000000, 0.0000000000000000 ] - [ 0.0189469600000000, -0.0002934400000000, 0.0000000000000000 ] - [ -0.0041679400000000, -0.0016337600000000, 0.0000000000000000 ] - [ -0.0041555400000000, 0.0016174000000000, 0.0000000000000000 ] - [ 0.0006606800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004198700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004262800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003390000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006992800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003364000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001602500000000, -0.0001937300000000, 0.0000000000000000 ] - [ -0.0003156600000000, -0.0000030300000000, 0.0000000000000000 ] - [ 0.0001566700000000, 0.0001858100000000, 0.0000000000000000 ] - [ 0.0001602500000000, 0.0001937300000000, 0.0000000000000000 ] - [ -0.0003156600000000, 0.0000030300000000, 0.0000000000000000 ] - [ 0.0001566700000000, -0.0001858100000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1791934600000000, 0.0000000000000000 ] - [ -0.0000182500000000, -0.0146736600000000, 0.0000000000000000 ] - [ 0.0000182500000000, -0.0146736600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0281722900000000, 0.0000000000000000 ] - [ 0.0009503700000000, 0.0076445300000000, 0.0000000000000000 ] - [ -0.0009503700000000, 0.0076445300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0282693200000000, 0.0000000000000000 ] - [ -0.0009518400000000, 0.0076386600000000, 0.0000000000000000 ] - [ 0.0009518400000000, 0.0076386600000000, 0.0000000000000000 ] - [ -0.0365042000000000, 0.0010316800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004649400000000, 0.0000000000000000 ] - [ 0.0365042000000000, 0.0010316800000000, 0.0000000000000000 ] - [ 0.0367577500000000, 0.0009252900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004687000000000, 0.0000000000000000 ] - [ -0.0367577500000000, 0.0009252900000000, 0.0000000000000000 ] - [ 0.0000107200000000, 0.0023145800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010374600000000, 0.0000000000000000 ] - [ -0.0000107200000000, 0.0023145800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030091400000000, -0.0272441600000000 ] - [ -0.0010497400000000, -0.0006199000000000, -0.0024158800000000 ] - [ 0.0010497400000000, -0.0006199000000000, -0.0024158800000000 ] - [ 0.0000000000000000, 0.0029010100000000, 0.0281095900000000 ] - [ 0.0010436100000000, -0.0006327300000000, 0.0028632400000000 ] - [ -0.0010436100000000, -0.0006327300000000, 0.0028632400000000 ] - [ 0.0000000000000000, 0.0027757000000000, 0.0002223500000000 ] - [ 0.0000001000000000, 0.0012082300000000, 0.0002006900000000 ] - [ -0.0000001000000000, 0.0012082300000000, 0.0002006900000000 ] - [ 0.0000017100000000, -0.0011991700000000, -0.0002220700000000 ] - [ 0.0000000000000000, -0.0004946700000000, -0.0002073300000000 ] - [ -0.0000017100000000, -0.0011991700000000, -0.0002220700000000 ] - [ 0.0003570500000000, 0.0005974600000000, 0.0016929100000000 ] - [ 0.0000000000000000, 0.0002471400000000, 0.0003650100000000 ] - [ -0.0003570500000000, 0.0005974600000000, 0.0016929100000000 ] - [ -0.0003554500000000, 0.0005974900000000, -0.0021121800000000 ] - [ 0.0000000000000000, 0.0002496800000000, -0.0007788800000000 ] - [ 0.0003554500000000, 0.0005974900000000, -0.0021121800000000 ] - [ -0.0003589400000000, -0.0013632200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008122400000000, 0.0000000000000000 ] - [ 0.0003589400000000, -0.0013632200000000, 0.0000000000000000 ] - [ 0.0003615600000000, -0.0013848400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008265900000000, 0.0000000000000000 ] - [ -0.0003615600000000, -0.0013848400000000, 0.0000000000000000 ] - [ -0.0000000500000000, 0.0027464300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016405300000000, 0.0000000000000000 ] - [ 0.0000000500000000, 0.0027464300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011173700000000, 0.0000000000000000 ] - [ -0.0000012200000000, -0.0003962500000000, 0.0000000000000000 ] - [ 0.0000012200000000, -0.0003962500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005645000000000, 0.0000000000000000 ] - [ 0.0005546600000000, 0.0001983200000000, 0.0000000000000000 ] - [ -0.0005546600000000, 0.0001983200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005637400000000, 0.0000000000000000 ] - [ -0.0005497300000000, 0.0002001400000000, 0.0000000000000000 ] - [ 0.0005497300000000, 0.0002001400000000, 0.0000000000000000 ] - [ 0.0000017100000000, -0.0011991700000000, 0.0002220700000000 ] - [ 0.0000000000000000, -0.0004946700000000, 0.0002073300000000 ] - [ -0.0000017100000000, -0.0011991700000000, 0.0002220700000000 ] - [ 0.0003570500000000, 0.0005974600000000, -0.0016929100000000 ] - [ 0.0000000000000000, 0.0002471400000000, -0.0003650100000000 ] - [ -0.0003570500000000, 0.0005974600000000, -0.0016929100000000 ] - [ -0.0003554500000000, 0.0005974900000000, 0.0021121800000000 ] - [ 0.0000000000000000, 0.0002496800000000, 0.0007788800000000 ] - [ 0.0003554500000000, 0.0005974900000000, 0.0021121800000000 ] - [ 0.0000000000000000, 0.0030091400000000, 0.0272441600000000 ] - [ -0.0010497400000000, -0.0006199000000000, 0.0024158800000000 ] - [ 0.0010497400000000, -0.0006199000000000, 0.0024158800000000 ] - [ 0.0000000000000000, 0.0029010100000000, -0.0281095900000000 ] - [ 0.0010436100000000, -0.0006327300000000, -0.0028632400000000 ] - [ -0.0010436100000000, -0.0006327300000000, -0.0028632400000000 ] - [ 0.0000000000000000, 0.0027757000000000, -0.0002223500000000 ] - [ 0.0000001000000000, 0.0012082300000000, -0.0002006900000000 ] - [ -0.0000001000000000, 0.0012082300000000, -0.0002006900000000 ] - [ 0.0000368000000000, 0.0061205600000000, 0.0000977200000000 ] - [ 0.0000000000000000, 0.0014957100000000, 0.0000582200000000 ] - [ -0.0000368000000000, 0.0061205600000000, 0.0000977200000000 ] - [ -0.0015690200000000, -0.0025937700000000, -0.0011249600000000 ] - [ 0.0000000000000000, -0.0007477700000000, -0.0002759900000000 ] - [ 0.0015690200000000, -0.0025937700000000, -0.0011249600000000 ] - [ 0.0015615500000000, -0.0025906000000000, 0.0012386400000000 ] - [ 0.0000000000000000, -0.0007493300000000, 0.0003899800000000 ] - [ -0.0015615500000000, -0.0025906000000000, 0.0012386400000000 ] - [ 0.0000000000000000, 0.0004848700000000, 0.0025753300000000 ] - [ 0.0002301000000000, 0.0002738200000000, 0.0005459400000000 ] - [ -0.0002301000000000, 0.0002738200000000, 0.0005459400000000 ] - [ 0.0000000000000000, 0.0004936800000000, -0.0026931900000000 ] - [ -0.0002285000000000, 0.0002779200000000, -0.0006592100000000 ] - [ 0.0002285000000000, 0.0002779200000000, -0.0006592100000000 ] - [ 0.0000000000000000, -0.0010078900000000, -0.0000591500000000 ] - [ -0.0000004300000000, -0.0005471900000000, -0.0000573200000000 ] - [ 0.0000004300000000, -0.0005471900000000, -0.0000573200000000 ] - [ 0.0000000000000000, 0.0004848700000000, -0.0025753300000000 ] - [ 0.0002301000000000, 0.0002738200000000, -0.0005459400000000 ] - [ -0.0002301000000000, 0.0002738200000000, -0.0005459400000000 ] - [ 0.0000000000000000, 0.0004936800000000, 0.0026931900000000 ] - [ -0.0002285000000000, 0.0002779200000000, 0.0006592100000000 ] - [ 0.0002285000000000, 0.0002779200000000, 0.0006592100000000 ] - [ 0.0000000000000000, -0.0010078900000000, 0.0000591500000000 ] - [ -0.0000004300000000, -0.0005471900000000, 0.0000573200000000 ] - [ 0.0000004300000000, -0.0005471900000000, 0.0000573200000000 ] - [ 0.0000368000000000, 0.0061205600000000, -0.0000977200000000 ] - [ 0.0000000000000000, 0.0014957100000000, -0.0000582200000000 ] - [ -0.0000368000000000, 0.0061205600000000, -0.0000977200000000 ] - [ -0.0015690200000000, -0.0025937700000000, 0.0011249600000000 ] - [ 0.0000000000000000, -0.0007477700000000, 0.0002759900000000 ] - [ 0.0015690200000000, -0.0025937700000000, 0.0011249600000000 ] - [ 0.0015615500000000, -0.0025906000000000, -0.0012386400000000 ] - [ 0.0000000000000000, -0.0007493300000000, -0.0003899800000000 ] - [ -0.0015615500000000, -0.0025906000000000, -0.0012386400000000 ] - [ 0.0000000000000000, 0.0561660200000000, 0.0000000000000000 ] - [ 0.0154844700000000, 0.0042192700000000, 0.0000000000000000 ] - [ -0.0154844700000000, 0.0042192700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0614817600000000, 0.0000000000000000 ] - [ -0.0155021900000000, 0.0042570300000000, 0.0000000000000000 ] - [ 0.0155021900000000, 0.0042570300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0246981800000000, 0.0000000000000000 ] - [ -0.0000034800000000, -0.0089557800000000, 0.0000000000000000 ] - [ 0.0000034800000000, -0.0089557800000000, 0.0000000000000000 ] - [ 0.0000000100000000, 0.0027747900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0014522200000000, 0.0000000000000000 ] - [ -0.0000000100000000, 0.0027747900000000, 0.0000000000000000 ] - [ -0.0006677000000000, -0.0013841100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007251300000000, 0.0000000000000000 ] - [ 0.0006677000000000, -0.0013841100000000, 0.0000000000000000 ] - [ 0.0006644400000000, -0.0013910600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007276900000000, 0.0000000000000000 ] - [ -0.0006644400000000, -0.0013910600000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0379068700000000 ] - [ 0.0000030700000000, 0.0000000000000000, -0.0005849200000000 ] - [ -0.0000030700000000, 0.0000000000000000, -0.0005849200000000 ] - [ 0.0000000000000000, -0.0000172100000000, -0.0007699500000000 ] - [ -0.0000007400000000, -0.0000033000000000, -0.0000441100000000 ] - [ 0.0000007400000000, -0.0000033000000000, -0.0000441100000000 ] - [ 0.0000000000000000, 0.0000172100000000, -0.0007699500000000 ] - [ -0.0000007400000000, 0.0000033000000000, -0.0000441100000000 ] - [ 0.0000007400000000, 0.0000033000000000, -0.0000441100000000 ] - [ -0.0000320400000000, 0.0000022900000000, -0.0014715500000000 ] - [ 0.0000000000000000, 0.0000002800000000, -0.0000812900000000 ] - [ 0.0000320400000000, 0.0000022900000000, -0.0014715500000000 ] - [ -0.0000320400000000, -0.0000022900000000, -0.0014715500000000 ] - [ 0.0000000000000000, -0.0000002800000000, -0.0000812900000000 ] - [ 0.0000320400000000, -0.0000022900000000, -0.0014715500000000 ] - [ 0.0000004000000000, 0.0000000000000000, -0.0000812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000212800000000 ] - [ -0.0000004000000000, 0.0000000000000000, -0.0000812100000000 ] - [ 0.0000000000000000, -0.0101081500000000, -0.0025107400000000 ] - [ 0.0002584800000000, -0.0003090000000000, -0.0003631400000000 ] - [ -0.0002584800000000, -0.0003090000000000, -0.0003631400000000 ] - [ 0.0000000000000000, 0.0101081500000000, -0.0025107400000000 ] - [ 0.0002584800000000, 0.0003090000000000, -0.0003631400000000 ] - [ -0.0002584800000000, 0.0003090000000000, -0.0003631400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000151600000000 ] - [ 0.0000341900000000, 0.0000000000000000, 0.0001142500000000 ] - [ -0.0000341900000000, 0.0000000000000000, 0.0001142500000000 ] - [ 0.0001163900000000, 0.0000000000000000, 0.0014558700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000417600000000 ] - [ -0.0001163900000000, 0.0000000000000000, 0.0014558700000000 ] - [ 0.0000525800000000, 0.0000706700000000, 0.0000589800000000 ] - [ 0.0000000000000000, 0.0000163800000000, -0.0001494700000000 ] - [ -0.0000525800000000, 0.0000706700000000, 0.0000589800000000 ] - [ 0.0000525800000000, -0.0000706700000000, 0.0000589800000000 ] - [ 0.0000000000000000, -0.0000163800000000, -0.0001494700000000 ] - [ -0.0000525800000000, -0.0000706700000000, 0.0000589800000000 ] - [ 0.0000002800000000, -0.0000003600000000, 0.0001436600000000 ] - [ 0.0000000000000000, -0.0000021100000000, 0.0000438200000000 ] - [ -0.0000002800000000, -0.0000003600000000, 0.0001436600000000 ] - [ 0.0000002800000000, 0.0000003600000000, 0.0001436600000000 ] - [ 0.0000000000000000, 0.0000021100000000, 0.0000438200000000 ] - [ -0.0000002800000000, 0.0000003600000000, 0.0001436600000000 ] - [ -0.0000002300000000, 0.0000000000000000, 0.0000369900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000141700000000 ] - [ 0.0000002300000000, 0.0000000000000000, 0.0000369900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002545000000000 ] - [ -0.0000023200000000, 0.0000000000000000, 0.0000974400000000 ] - [ 0.0000023200000000, 0.0000000000000000, 0.0000974400000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0000973300000000 ] - [ -0.0000000400000000, -0.0000000700000000, 0.0000351600000000 ] - [ 0.0000000400000000, -0.0000000700000000, 0.0000351600000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0000973300000000 ] - [ -0.0000000400000000, 0.0000000700000000, 0.0000351600000000 ] - [ 0.0000000400000000, 0.0000000700000000, 0.0000351600000000 ] - [ -0.0001154200000000, 0.0000000000000000, 0.0018859800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004062500000000 ] - [ 0.0001154200000000, 0.0000000000000000, 0.0018859800000000 ] - [ -0.0000524400000000, -0.0000702300000000, 0.0005024900000000 ] - [ 0.0000000000000000, -0.0000168700000000, 0.0002955900000000 ] - [ 0.0000524400000000, -0.0000702300000000, 0.0005024900000000 ] - [ -0.0000524400000000, 0.0000702300000000, 0.0005024900000000 ] - [ 0.0000000000000000, 0.0000168700000000, 0.0002955900000000 ] - [ 0.0000524400000000, 0.0000702300000000, 0.0005024900000000 ] - [ 0.0000000000000000, 0.0099552700000000, -0.0029132700000000 ] - [ -0.0002566900000000, 0.0003063500000000, -0.0007871000000000 ] - [ 0.0002566900000000, 0.0003063500000000, -0.0007871000000000 ] - [ 0.0000000000000000, -0.0099552700000000, -0.0029132700000000 ] - [ -0.0002566900000000, -0.0003063500000000, -0.0007871000000000 ] - [ 0.0002566900000000, -0.0003063500000000, -0.0007871000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004501800000000 ] - [ -0.0000341600000000, 0.0000000000000000, -0.0003135800000000 ] - [ 0.0000341600000000, 0.0000000000000000, -0.0003135800000000 ] - [ -0.0011209100000000, 0.0000000000000000, 0.0006205100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001107400000000 ] - [ 0.0011209100000000, 0.0000000000000000, 0.0006205100000000 ] - [ -0.0001711100000000, -0.0002037800000000, 0.0001362800000000 ] - [ 0.0000000000000000, -0.0000247400000000, 0.0000788100000000 ] - [ 0.0001711100000000, -0.0002037800000000, 0.0001362800000000 ] - [ -0.0001711100000000, 0.0002037800000000, 0.0001362800000000 ] - [ 0.0000000000000000, 0.0000247400000000, 0.0000788100000000 ] - [ 0.0001711100000000, 0.0002037800000000, 0.0001362800000000 ] - [ 0.0000000000000000, 0.0002011400000000, -0.0006323800000000 ] - [ -0.0000932300000000, 0.0000762100000000, -0.0001835700000000 ] - [ 0.0000932300000000, 0.0000762100000000, -0.0001835700000000 ] - [ 0.0000000000000000, -0.0002011400000000, -0.0006323800000000 ] - [ -0.0000932300000000, -0.0000762100000000, -0.0001835700000000 ] - [ 0.0000932300000000, -0.0000762100000000, -0.0001835700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001223300000000 ] - [ -0.0000135300000000, 0.0000000000000000, -0.0000808900000000 ] - [ 0.0000135300000000, 0.0000000000000000, -0.0000808900000000 ] - [ 0.0000000000000000, -0.0001988300000000, -0.0005086000000000 ] - [ 0.0000921900000000, -0.0000751000000000, -0.0000620300000000 ] - [ -0.0000921900000000, -0.0000751000000000, -0.0000620300000000 ] - [ 0.0000000000000000, 0.0001988300000000, -0.0005086000000000 ] - [ 0.0000921900000000, 0.0000751000000000, -0.0000620300000000 ] - [ -0.0000921900000000, 0.0000751000000000, -0.0000620300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000007600000000 ] - [ 0.0000133000000000, 0.0000000000000000, 0.0000403600000000 ] - [ -0.0000133000000000, 0.0000000000000000, 0.0000403600000000 ] - [ 0.0011779800000000, 0.0000000000000000, 0.0004380300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000135100000000 ] - [ -0.0011779800000000, 0.0000000000000000, 0.0004380300000000 ] - [ 0.0001703900000000, 0.0002042300000000, 0.0000103000000000 ] - [ 0.0000000000000000, 0.0000247000000000, -0.0000466400000000 ] - [ -0.0001703900000000, 0.0002042300000000, 0.0000103000000000 ] - [ 0.0001703900000000, -0.0002042300000000, 0.0000103000000000 ] - [ 0.0000000000000000, -0.0000247000000000, -0.0000466400000000 ] - [ -0.0001703900000000, -0.0002042300000000, 0.0000103000000000 ] - [ 0.0000000000000000, 0.0002870100000000, 0.0267473500000000 ] - [ 0.0000085800000000, 0.0000021100000000, 0.0013011800000000 ] - [ -0.0000085800000000, 0.0000021100000000, 0.0013011800000000 ] - [ 0.0000000000000000, -0.0002870100000000, 0.0267473500000000 ] - [ 0.0000085800000000, -0.0000021100000000, 0.0013011800000000 ] - [ -0.0000085800000000, -0.0000021100000000, 0.0013011800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003781000000000 ] - [ -0.0000001400000000, 0.0000000000000000, 0.0002264200000000 ] - [ 0.0000001400000000, 0.0000000000000000, 0.0002264200000000 ] - [ 0.0000024000000000, 0.0000000000000000, -0.0021079100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003258700000000 ] - [ -0.0000024000000000, 0.0000000000000000, -0.0021079100000000 ] - [ -0.0000005900000000, -0.0000011200000000, -0.0004721400000000 ] - [ 0.0000000000000000, -0.0000017100000000, -0.0001397200000000 ] - [ 0.0000005900000000, -0.0000011200000000, -0.0004721400000000 ] - [ -0.0000005900000000, 0.0000011200000000, -0.0004721400000000 ] - [ 0.0000000000000000, 0.0000017100000000, -0.0001397200000000 ] - [ 0.0000005900000000, 0.0000011200000000, -0.0004721400000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023105100000000, -0.0000899600000000, 0.0000034500000000 ] - [ 0.0004713100000000, 0.0010443200000000, -0.0002591400000000 ] - [ 0.0004709300000000, -0.0010371900000000, 0.0002561600000000 ] - [ -0.0001387000000000, 0.0000000000000000, -0.0000001900000000 ] - [ 0.0000653800000000, 0.0000000000000000, -0.0000347700000000 ] - [ 0.0000663900000000, 0.0000000000000000, 0.0000340800000000 ] - [ -0.0023105100000000, 0.0000899600000000, 0.0000034500000000 ] - [ 0.0004713100000000, -0.0010443200000000, -0.0002591400000000 ] - [ 0.0004709300000000, 0.0010371900000000, 0.0002561600000000 ] - [ 0.0029487900000000, 0.0000000000000000, -0.0101172400000000 ] - [ 0.0027667100000000, 0.0000000000000000, -0.0000007400000000 ] - [ 0.0029719500000000, 0.0000000000000000, 0.0099460500000000 ] - [ -0.0006386300000000, 0.0003365600000000, -0.0003095200000000 ] - [ 0.0012118500000000, 0.0000001200000000, -0.0000003900000000 ] - [ -0.0006184000000000, -0.0003350300000000, 0.0003058500000000 ] - [ -0.0006386300000000, -0.0003365600000000, -0.0003095200000000 ] - [ 0.0012118500000000, -0.0000001200000000, -0.0000003900000000 ] - [ -0.0006184000000000, 0.0003350300000000, 0.0003058500000000 ] - [ -0.0280410400000000, 0.0000000000000000, -0.0002236300000000 ] - [ 0.0010538200000000, 0.0000000000000000, -0.0007971800000000 ] - [ 0.0010466600000000, 0.0000000000000000, 0.0010949100000000 ] - [ -0.0007188800000000, 0.0000015400000000, 0.0001453000000000 ] - [ 0.0003658700000000, 0.0003405400000000, -0.0001918100000000 ] - [ 0.0003636400000000, -0.0003367900000000, 0.0005015800000000 ] - [ -0.0007188800000000, -0.0000015400000000, 0.0001453000000000 ] - [ 0.0003658700000000, -0.0003405400000000, -0.0001918100000000 ] - [ 0.0003636400000000, 0.0003367900000000, 0.0005015800000000 ] - [ 0.0000754400000000, 0.0005463900000000, 0.0021167300000000 ] - [ 0.0002446600000000, 0.0000001200000000, -0.0001586800000000 ] - [ 0.0000735000000000, -0.0005395300000000, -0.0024299400000000 ] - [ -0.0000545500000000, 0.0000000000000000, -0.0000542500000000 ] - [ 0.0001086600000000, 0.0000000000000000, -0.0001638700000000 ] - [ -0.0000543700000000, 0.0000000000000000, -0.0002733000000000 ] - [ 0.0000754400000000, -0.0005463900000000, 0.0021167300000000 ] - [ 0.0002446600000000, -0.0000001200000000, -0.0001586800000000 ] - [ 0.0000735000000000, 0.0005395300000000, -0.0024299400000000 ] - [ -0.0001265900000000, 0.0000000000000000, 0.0001172800000000 ] - [ 0.0001864300000000, 0.0000000000000000, 0.0000006400000000 ] - [ -0.0001277000000000, 0.0000000000000000, -0.0001146100000000 ] - [ -0.0000468700000000, 0.0003543200000000, 0.0000528900000000 ] - [ 0.0000906200000000, 0.0000053300000000, 0.0000002200000000 ] - [ -0.0000467600000000, -0.0003527900000000, -0.0000524800000000 ] - [ -0.0000468700000000, -0.0003543200000000, 0.0000528900000000 ] - [ 0.0000906200000000, -0.0000053300000000, 0.0000002200000000 ] - [ -0.0000467600000000, 0.0003527900000000, -0.0000524800000000 ] - [ -0.0011979800000000, 0.0000007200000000, 0.0000007600000000 ] - [ 0.0005977200000000, 0.0000441200000000, 0.0000709300000000 ] - [ 0.0005951500000000, -0.0000438500000000, -0.0000699700000000 ] - [ -0.0004978700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002553100000000, 0.0000000000000000, 0.0000167900000000 ] - [ 0.0002450400000000, 0.0000000000000000, -0.0000167400000000 ] - [ -0.0011979800000000, -0.0000007200000000, 0.0000007600000000 ] - [ 0.0005977200000000, -0.0000441200000000, 0.0000709300000000 ] - [ 0.0005951500000000, 0.0000438500000000, -0.0000699700000000 ] - [ -0.0000689800000000, 0.0000216300000000, 0.0001811200000000 ] - [ 0.0001273700000000, -0.0000000800000000, 0.0001628900000000 ] - [ -0.0000685300000000, -0.0000212100000000, 0.0001565300000000 ] - [ -0.0000348000000000, 0.0000000000000000, 0.0001701800000000 ] - [ 0.0000705200000000, 0.0000000000000000, 0.0001645800000000 ] - [ -0.0000344300000000, 0.0000000000000000, 0.0001555000000000 ] - [ -0.0000689800000000, -0.0000216300000000, 0.0001811200000000 ] - [ 0.0001273700000000, 0.0000000800000000, 0.0001628900000000 ] - [ -0.0000685300000000, 0.0000212100000000, 0.0001565300000000 ] - [ -0.0029433300000000, 0.0000000000000000, -0.0002074300000000 ] - [ 0.0006019100000000, 0.0000000000000000, -0.0008941600000000 ] - [ 0.0006000300000000, 0.0000000000000000, 0.0005744600000000 ] - [ -0.0000117100000000, -0.0000025300000000, -0.0001491100000000 ] - [ 0.0000788100000000, 0.0000676200000000, -0.0003267500000000 ] - [ 0.0000801600000000, -0.0000672700000000, 0.0000089500000000 ] - [ -0.0000117100000000, 0.0000025300000000, -0.0001491100000000 ] - [ 0.0000788100000000, -0.0000676200000000, -0.0003267500000000 ] - [ 0.0000801600000000, 0.0000672700000000, 0.0000089500000000 ] - [ -0.0002366000000000, -0.0019389200000000, 0.0001742200000000 ] - [ -0.0005034800000000, -0.0000007600000000, 0.0000584100000000 ] - [ -0.0002761600000000, 0.0019637100000000, -0.0000462500000000 ] - [ 0.0000990000000000, 0.0000000000000000, 0.0000598700000000 ] - [ -0.0001990800000000, 0.0000000000000000, 0.0000586900000000 ] - [ 0.0000968500000000, 0.0000000000000000, 0.0000586400000000 ] - [ -0.0002366000000000, 0.0019389200000000, 0.0001742200000000 ] - [ -0.0005034800000000, 0.0000007600000000, 0.0000584100000000 ] - [ -0.0002761600000000, -0.0019637100000000, -0.0000462500000000 ] - [ 0.0018270500000000, 0.0000000000000000, -0.0000932800000000 ] - [ -0.0005834500000000, 0.0000000000000000, -0.0005770300000000 ] - [ -0.0005765700000000, 0.0000000000000000, 0.0004567300000000 ] - [ 0.0003050800000000, -0.0000015500000000, -0.0000569200000000 ] - [ -0.0001470600000000, -0.0001158700000000, -0.0001832800000000 ] - [ -0.0001458100000000, 0.0001143500000000, 0.0000687000000000 ] - [ 0.0003050800000000, 0.0000015500000000, -0.0000569200000000 ] - [ -0.0001470600000000, 0.0001158700000000, -0.0001832800000000 ] - [ -0.0001458100000000, -0.0001143500000000, 0.0000687000000000 ] - [ 0.0001662600000000, 0.0000000000000000, 0.0000542500000000 ] - [ -0.0000934200000000, 0.0000000000000000, 0.0001529800000000 ] - [ -0.0000941100000000, 0.0000000000000000, -0.0000409900000000 ] - [ 0.0001196900000000, -0.0000001200000000, 0.0000551500000000 ] - [ -0.0000592700000000, -0.0000291200000000, 0.0000837200000000 ] - [ -0.0000595700000000, 0.0000288200000000, 0.0000297000000000 ] - [ 0.0001196900000000, 0.0000001200000000, 0.0000551500000000 ] - [ -0.0000592700000000, 0.0000291200000000, 0.0000837200000000 ] - [ -0.0000595700000000, -0.0000288200000000, 0.0000297000000000 ] - [ 0.0002099700000000, -0.0002127900000000, 0.0001586300000000 ] - [ -0.0003011700000000, 0.0000000400000000, -0.0000585800000000 ] - [ 0.0002014900000000, 0.0002149600000000, -0.0002797200000000 ] - [ 0.0000740200000000, 0.0000000000000000, -0.0000294500000000 ] - [ -0.0001416800000000, 0.0000000000000000, -0.0000589600000000 ] - [ 0.0000709700000000, 0.0000000000000000, -0.0000889100000000 ] - [ 0.0002099700000000, 0.0002127900000000, 0.0001586300000000 ] - [ -0.0003011700000000, -0.0000000400000000, -0.0000585800000000 ] - [ 0.0002014900000000, -0.0002149600000000, -0.0002797200000000 ] - [ 0.0322856400000000, 0.0000000000000000, 0.0006332400000000 ] - [ -0.0051541100000000, 0.0000000000000000, 0.0012960100000000 ] - [ -0.0051518000000000, 0.0000000000000000, -0.0012736300000000 ] - [ 0.0014064400000000, 0.0000256700000000, 0.0000055000000000 ] - [ -0.0007195700000000, -0.0008615500000000, 0.0006080400000000 ] - [ -0.0007282800000000, 0.0008529200000000, -0.0006016400000000 ] - [ 0.0014064400000000, -0.0000256700000000, 0.0000055000000000 ] - [ -0.0007195700000000, 0.0008615500000000, 0.0006080400000000 ] - [ -0.0007282800000000, -0.0008529200000000, -0.0006016400000000 ] - [ 0.0004040000000000, -0.0002129600000000, -0.0015034000000000 ] - [ -0.0007734600000000, -0.0000033400000000, -0.0000022100000000 ] - [ 0.0004042500000000, 0.0002094700000000, 0.0014823900000000 ] - [ 0.0001828300000000, 0.0000000000000000, -0.0000984700000000 ] - [ -0.0003681300000000, 0.0000000000000000, -0.0000001100000000 ] - [ 0.0001849700000000, 0.0000000000000000, 0.0000979800000000 ] - [ 0.0004040000000000, 0.0002129600000000, -0.0015034000000000 ] - [ -0.0007734600000000, 0.0000033400000000, -0.0000022100000000 ] - [ 0.0004042500000000, -0.0002094700000000, 0.0014823900000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0275719500000000, -0.0026431100000000 ] - [ -0.0000360900000000, -0.0026287100000000, -0.0005714000000000 ] - [ 0.0000360900000000, -0.0026287100000000, -0.0005714000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002309400000000 ] - [ -0.0001268900000000, 0.0000000000000000, -0.0000990100000000 ] - [ 0.0001268900000000, 0.0000000000000000, -0.0000990100000000 ] - [ 0.0000000000000000, 0.0275719500000000, -0.0026431100000000 ] - [ -0.0000360900000000, 0.0026287100000000, -0.0005714000000000 ] - [ 0.0000360900000000, 0.0026287100000000, -0.0005714000000000 ] - [ -0.0275719500000000, 0.0000000000000000, -0.0026431100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002309400000000 ] - [ 0.0275719500000000, 0.0000000000000000, -0.0026431100000000 ] - [ -0.0026287100000000, -0.0000360900000000, -0.0005714000000000 ] - [ 0.0000000000000000, -0.0001268900000000, -0.0000990100000000 ] - [ 0.0026287100000000, -0.0000360900000000, -0.0005714000000000 ] - [ -0.0026287100000000, 0.0000360900000000, -0.0005714000000000 ] - [ 0.0000000000000000, 0.0001268900000000, -0.0000990100000000 ] - [ 0.0026287100000000, 0.0000360900000000, -0.0005714000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2380293100000000 ] - [ 0.0009395200000000, 0.0000000000000000, -0.0058710800000000 ] - [ -0.0009395200000000, 0.0000000000000000, -0.0058710800000000 ] - [ 0.0000000000000000, 0.0009395200000000, -0.0058710800000000 ] - [ 0.0003425000000000, 0.0003425000000000, -0.0020595300000000 ] - [ -0.0003425000000000, 0.0003425000000000, -0.0020595300000000 ] - [ 0.0000000000000000, -0.0009395200000000, -0.0058710800000000 ] - [ 0.0003425000000000, -0.0003425000000000, -0.0020595300000000 ] - [ -0.0003425000000000, -0.0003425000000000, -0.0020595300000000 ] - [ 0.0022768300000000, 0.0022768300000000, 0.0046369200000000 ] - [ 0.0000000000000000, 0.0001040600000000, -0.0011346900000000 ] - [ -0.0022768300000000, 0.0022768300000000, 0.0046369200000000 ] - [ 0.0001040600000000, 0.0000000000000000, -0.0011346900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010051500000000 ] - [ -0.0001040600000000, 0.0000000000000000, -0.0011346900000000 ] - [ 0.0022768300000000, -0.0022768300000000, 0.0046369200000000 ] - [ 0.0000000000000000, -0.0001040600000000, -0.0011346900000000 ] - [ -0.0022768300000000, -0.0022768300000000, 0.0046369200000000 ] - [ 0.0014377600000000, 0.0000000000000000, 0.0016730700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001822900000000 ] - [ -0.0014377600000000, 0.0000000000000000, 0.0016730700000000 ] - [ 0.0001275900000000, 0.0019056800000000, 0.0002803700000000 ] - [ 0.0000000000000000, 0.0005806200000000, 0.0000728000000000 ] - [ -0.0001275900000000, 0.0019056800000000, 0.0002803700000000 ] - [ 0.0001275900000000, -0.0019056800000000, 0.0002803700000000 ] - [ 0.0000000000000000, -0.0005806200000000, 0.0000728000000000 ] - [ -0.0001275900000000, -0.0019056800000000, 0.0002803700000000 ] - [ 0.0000000000000000, 0.0014377600000000, 0.0016730700000000 ] - [ 0.0019056800000000, 0.0001275900000000, 0.0002803700000000 ] - [ -0.0019056800000000, 0.0001275900000000, 0.0002803700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001822900000000 ] - [ 0.0005806200000000, 0.0000000000000000, 0.0000728000000000 ] - [ -0.0005806200000000, 0.0000000000000000, 0.0000728000000000 ] - [ 0.0000000000000000, -0.0014377600000000, 0.0016730700000000 ] - [ 0.0019056800000000, -0.0001275900000000, 0.0002803700000000 ] - [ -0.0019056800000000, -0.0001275900000000, 0.0002803700000000 ] - [ -0.0000077500000000, -0.0000077500000000, 0.0034931800000000 ] - [ 0.0000000000000000, -0.0000106100000000, 0.0018568400000000 ] - [ 0.0000077500000000, -0.0000077500000000, 0.0034931800000000 ] - [ -0.0000106100000000, 0.0000000000000000, 0.0018568400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013097700000000 ] - [ 0.0000106100000000, 0.0000000000000000, 0.0018568400000000 ] - [ -0.0000077500000000, 0.0000077500000000, 0.0034931800000000 ] - [ 0.0000000000000000, 0.0000106100000000, 0.0018568400000000 ] - [ 0.0000077500000000, 0.0000077500000000, 0.0034931800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032589500000000 ] - [ -0.0007354100000000, 0.0000000000000000, 0.0023688100000000 ] - [ 0.0007354100000000, 0.0000000000000000, 0.0023688100000000 ] - [ 0.0000000000000000, -0.0007354100000000, 0.0023688100000000 ] - [ -0.0001678600000000, -0.0001678600000000, 0.0008948800000000 ] - [ 0.0001678600000000, -0.0001678600000000, 0.0008948800000000 ] - [ 0.0000000000000000, 0.0007354100000000, 0.0023688100000000 ] - [ -0.0001678600000000, 0.0001678600000000, 0.0008948800000000 ] - [ 0.0001678600000000, 0.0001678600000000, 0.0008948800000000 ] - [ -0.0036092300000000, -0.0036092300000000, 0.0042497000000000 ] - [ 0.0000000000000000, 0.0001331400000000, 0.0008796500000000 ] - [ 0.0036092300000000, -0.0036092300000000, 0.0042497000000000 ] - [ 0.0001331400000000, 0.0000000000000000, 0.0008796500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006138900000000 ] - [ -0.0001331400000000, 0.0000000000000000, 0.0008796500000000 ] - [ -0.0036092300000000, 0.0036092300000000, 0.0042497000000000 ] - [ 0.0000000000000000, -0.0001331400000000, 0.0008796500000000 ] - [ 0.0036092300000000, 0.0036092300000000, 0.0042497000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017615000000000 ] - [ -0.0013705800000000, 0.0000000000000000, 0.0001024900000000 ] - [ 0.0013705800000000, 0.0000000000000000, 0.0001024900000000 ] - [ 0.0000000000000000, -0.0013705800000000, 0.0001024900000000 ] - [ -0.0003166500000000, -0.0003166500000000, 0.0003839700000000 ] - [ 0.0003166500000000, -0.0003166500000000, 0.0003839700000000 ] - [ 0.0000000000000000, 0.0013705800000000, 0.0001024900000000 ] - [ -0.0003166500000000, 0.0003166500000000, 0.0003839700000000 ] - [ 0.0003166500000000, 0.0003166500000000, 0.0003839700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025079100000000 ] - [ -0.0001253400000000, 0.0000000000000000, -0.0010285700000000 ] - [ 0.0001253400000000, 0.0000000000000000, -0.0010285700000000 ] - [ 0.0000000000000000, -0.0001253400000000, -0.0010285700000000 ] - [ -0.0000769600000000, -0.0000769600000000, -0.0006201100000000 ] - [ 0.0000769600000000, -0.0000769600000000, -0.0006201100000000 ] - [ 0.0000000000000000, 0.0001253400000000, -0.0010285700000000 ] - [ -0.0000769600000000, 0.0000769600000000, -0.0006201100000000 ] - [ 0.0000769600000000, 0.0000769600000000, -0.0006201100000000 ] - [ 0.0010859200000000, 0.0010859200000000, -0.0015270600000000 ] - [ 0.0000000000000000, 0.0002646700000000, -0.0007103000000000 ] - [ -0.0010859200000000, 0.0010859200000000, -0.0015270600000000 ] - [ 0.0002646700000000, 0.0000000000000000, -0.0007103000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005513900000000 ] - [ -0.0002646700000000, 0.0000000000000000, -0.0007103000000000 ] - [ 0.0010859200000000, -0.0010859200000000, -0.0015270600000000 ] - [ 0.0000000000000000, -0.0002646700000000, -0.0007103000000000 ] - [ -0.0010859200000000, -0.0010859200000000, -0.0015270600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2355974900000000 ] - [ 0.0079716000000000, 0.0000000000000000, 0.0034726500000000 ] - [ -0.0079716000000000, 0.0000000000000000, 0.0034726500000000 ] - [ 0.0000000000000000, 0.0079716000000000, 0.0034726500000000 ] - [ 0.0009755600000000, 0.0009755600000000, 0.0013332100000000 ] - [ -0.0009755600000000, 0.0009755600000000, 0.0013332100000000 ] - [ 0.0000000000000000, -0.0079716000000000, 0.0034726500000000 ] - [ 0.0009755600000000, -0.0009755600000000, 0.0013332100000000 ] - [ -0.0009755600000000, -0.0009755600000000, 0.0013332100000000 ] - [ -0.0024886200000000, -0.0024886200000000, -0.0068243700000000 ] - [ 0.0000000000000000, -0.0004097800000000, -0.0006986100000000 ] - [ 0.0024886200000000, -0.0024886200000000, -0.0068243700000000 ] - [ -0.0004097800000000, 0.0000000000000000, -0.0006986100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003112200000000 ] - [ 0.0004097800000000, 0.0000000000000000, -0.0006986100000000 ] - [ -0.0024886200000000, 0.0024886200000000, -0.0068243700000000 ] - [ 0.0000000000000000, 0.0004097800000000, -0.0006986100000000 ] - [ 0.0024886200000000, 0.0024886200000000, -0.0068243700000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0277976200000000, 0.0027817400000000 ] - [ 0.0000327000000000, 0.0026393800000000, 0.0005771300000000 ] - [ -0.0000327000000000, 0.0026393800000000, 0.0005771300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002319200000000 ] - [ 0.0001273900000000, 0.0000000000000000, 0.0001007800000000 ] - [ -0.0001273900000000, 0.0000000000000000, 0.0001007800000000 ] - [ 0.0000000000000000, -0.0277976200000000, 0.0027817400000000 ] - [ 0.0000327000000000, -0.0026393800000000, 0.0005771300000000 ] - [ -0.0000327000000000, -0.0026393800000000, 0.0005771300000000 ] - [ 0.0277976200000000, 0.0000000000000000, 0.0027817400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002319200000000 ] - [ -0.0277976200000000, 0.0000000000000000, 0.0027817400000000 ] - [ 0.0026393800000000, 0.0000327000000000, 0.0005771300000000 ] - [ 0.0000000000000000, 0.0001273900000000, 0.0001007800000000 ] - [ -0.0026393800000000, 0.0000327000000000, 0.0005771300000000 ] - [ 0.0026393800000000, -0.0000327000000000, 0.0005771300000000 ] - [ 0.0000000000000000, -0.0001273900000000, 0.0001007800000000 ] - [ -0.0026393800000000, -0.0000327000000000, 0.0005771300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2494090700000000 ] - [ -0.0009505200000000, 0.0000000000000000, 0.0063169400000000 ] - [ 0.0009505200000000, 0.0000000000000000, 0.0063169400000000 ] - [ 0.0000000000000000, -0.0009505200000000, 0.0063169400000000 ] - [ -0.0003470300000000, -0.0003470300000000, 0.0024856900000000 ] - [ 0.0003470300000000, -0.0003470300000000, 0.0024856900000000 ] - [ 0.0000000000000000, 0.0009505200000000, 0.0063169400000000 ] - [ -0.0003470300000000, 0.0003470300000000, 0.0024856900000000 ] - [ 0.0003470300000000, 0.0003470300000000, 0.0024856900000000 ] - [ -0.0022746000000000, -0.0022746000000000, -0.0050722100000000 ] - [ 0.0000000000000000, -0.0001039800000000, 0.0007194200000000 ] - [ 0.0022746000000000, -0.0022746000000000, -0.0050722100000000 ] - [ -0.0001039800000000, 0.0000000000000000, 0.0007194200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005854000000000 ] - [ 0.0001039800000000, 0.0000000000000000, 0.0007194200000000 ] - [ -0.0022746000000000, 0.0022746000000000, -0.0050722100000000 ] - [ 0.0000000000000000, 0.0001039800000000, 0.0007194200000000 ] - [ 0.0022746000000000, 0.0022746000000000, -0.0050722100000000 ] - [ -0.0014259700000000, 0.0000000000000000, -0.0016686500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001825600000000 ] - [ 0.0014259700000000, 0.0000000000000000, -0.0016686500000000 ] - [ -0.0001268100000000, -0.0019035900000000, -0.0002812900000000 ] - [ 0.0000000000000000, -0.0005794400000000, -0.0000731800000000 ] - [ 0.0001268100000000, -0.0019035900000000, -0.0002812900000000 ] - [ -0.0001268100000000, 0.0019035900000000, -0.0002812900000000 ] - [ 0.0000000000000000, 0.0005794400000000, -0.0000731800000000 ] - [ 0.0001268100000000, 0.0019035900000000, -0.0002812900000000 ] - [ 0.0000000000000000, -0.0014259700000000, -0.0016686500000000 ] - [ -0.0019035900000000, -0.0001268100000000, -0.0002812900000000 ] - [ 0.0019035900000000, -0.0001268100000000, -0.0002812900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001825600000000 ] - [ -0.0005794400000000, 0.0000000000000000, -0.0000731800000000 ] - [ 0.0005794400000000, 0.0000000000000000, -0.0000731800000000 ] - [ 0.0000000000000000, 0.0014259700000000, -0.0016686500000000 ] - [ -0.0019035900000000, 0.0001268100000000, -0.0002812900000000 ] - [ 0.0019035900000000, 0.0001268100000000, -0.0002812900000000 ] - [ 0.0000110800000000, 0.0000110800000000, -0.0030917800000000 ] - [ 0.0000000000000000, 0.0000110500000000, -0.0014445200000000 ] - [ -0.0000110800000000, 0.0000110800000000, -0.0030917800000000 ] - [ 0.0000110500000000, 0.0000000000000000, -0.0014445200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008969700000000 ] - [ -0.0000110500000000, 0.0000000000000000, -0.0014445200000000 ] - [ 0.0000110800000000, -0.0000110800000000, -0.0030917800000000 ] - [ 0.0000000000000000, -0.0000110500000000, -0.0014445200000000 ] - [ -0.0000110800000000, -0.0000110800000000, -0.0030917800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032922500000000 ] - [ 0.0007358000000000, 0.0000000000000000, -0.0027887400000000 ] - [ -0.0007358000000000, 0.0000000000000000, -0.0027887400000000 ] - [ 0.0000000000000000, 0.0007358000000000, -0.0027887400000000 ] - [ 0.0001689300000000, 0.0001689300000000, -0.0013031900000000 ] - [ -0.0001689300000000, 0.0001689300000000, -0.0013031900000000 ] - [ 0.0000000000000000, -0.0007358000000000, -0.0027887400000000 ] - [ 0.0001689300000000, -0.0001689300000000, -0.0013031900000000 ] - [ -0.0001689300000000, -0.0001689300000000, -0.0013031900000000 ] - [ 0.0036704000000000, 0.0036704000000000, -0.0041149300000000 ] - [ 0.0000000000000000, -0.0001324400000000, -0.0007580100000000 ] - [ -0.0036704000000000, 0.0036704000000000, -0.0041149300000000 ] - [ -0.0001324400000000, 0.0000000000000000, -0.0007580100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004916300000000 ] - [ 0.0001324400000000, 0.0000000000000000, -0.0007580100000000 ] - [ 0.0036704000000000, -0.0036704000000000, -0.0041149300000000 ] - [ 0.0000000000000000, 0.0001324400000000, -0.0007580100000000 ] - [ -0.0036704000000000, -0.0036704000000000, -0.0041149300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012340300000000 ] - [ 0.0013699400000000, 0.0000000000000000, -0.0002192400000000 ] - [ -0.0013699400000000, 0.0000000000000000, -0.0002192400000000 ] - [ 0.0000000000000000, 0.0013699400000000, -0.0002192400000000 ] - [ 0.0003172900000000, 0.0003172900000000, -0.0005038400000000 ] - [ -0.0003172900000000, 0.0003172900000000, -0.0005038400000000 ] - [ 0.0000000000000000, -0.0013699400000000, -0.0002192400000000 ] - [ 0.0003172900000000, -0.0003172900000000, -0.0005038400000000 ] - [ -0.0003172900000000, -0.0003172900000000, -0.0005038400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026426500000000 ] - [ 0.0001233600000000, 0.0000000000000000, 0.0011522100000000 ] - [ -0.0001233600000000, 0.0000000000000000, 0.0011522100000000 ] - [ 0.0000000000000000, 0.0001233600000000, 0.0011522100000000 ] - [ 0.0000763700000000, 0.0000763700000000, 0.0007413400000000 ] - [ -0.0000763700000000, 0.0000763700000000, 0.0007413400000000 ] - [ 0.0000000000000000, -0.0001233600000000, 0.0011522100000000 ] - [ 0.0000763700000000, -0.0000763700000000, 0.0007413400000000 ] - [ -0.0000763700000000, -0.0000763700000000, 0.0007413400000000 ] - [ -0.0010965200000000, -0.0010965200000000, 0.0014032900000000 ] - [ 0.0000000000000000, -0.0002661500000000, 0.0005869200000000 ] - [ 0.0010965200000000, -0.0010965200000000, 0.0014032900000000 ] - [ -0.0002661500000000, 0.0000000000000000, 0.0005869200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004288500000000 ] - [ 0.0002661500000000, 0.0000000000000000, 0.0005869200000000 ] - [ -0.0010965200000000, 0.0010965200000000, 0.0014032900000000 ] - [ 0.0000000000000000, 0.0002661500000000, 0.0005869200000000 ] - [ 0.0010965200000000, 0.0010965200000000, 0.0014032900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2482932100000000 ] - [ -0.0079705100000000, 0.0000000000000000, -0.0035074900000000 ] - [ 0.0079705100000000, 0.0000000000000000, -0.0035074900000000 ] - [ 0.0000000000000000, -0.0079705100000000, -0.0035074900000000 ] - [ -0.0009782400000000, -0.0009782400000000, -0.0013419900000000 ] - [ 0.0009782400000000, -0.0009782400000000, -0.0013419900000000 ] - [ 0.0000000000000000, 0.0079705100000000, -0.0035074900000000 ] - [ -0.0009782400000000, 0.0009782400000000, -0.0013419900000000 ] - [ 0.0009782400000000, 0.0009782400000000, -0.0013419900000000 ] - [ 0.0024729300000000, 0.0024729300000000, 0.0068386000000000 ] - [ 0.0000000000000000, 0.0004091500000000, 0.0007065000000000 ] - [ -0.0024729300000000, 0.0024729300000000, 0.0068386000000000 ] - [ 0.0004091500000000, 0.0000000000000000, 0.0007065000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003094900000000 ] - [ -0.0004091500000000, 0.0000000000000000, 0.0007065000000000 ] - [ 0.0024729300000000, -0.0024729300000000, 0.0068386000000000 ] - [ 0.0000000000000000, -0.0004091500000000, 0.0007065000000000 ] - [ -0.0024729300000000, -0.0024729300000000, 0.0068386000000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000989300000000, 0.0000000000000000, -0.0011788100000000 ] - [ 0.0001834100000000, 0.0000000000000000, 0.0011196900000000 ] - [ -0.0005172700000000, 0.0000000000000000, 0.0000013300000000 ] - [ 0.0001456600000000, 0.0015630800000000, -0.0001701400000000 ] - [ 0.0001459200000000, -0.0015644600000000, 0.0001701100000000 ] - [ -0.0002385200000000, 0.0000016200000000, 0.0000003800000000 ] - [ 0.0001456600000000, -0.0015630800000000, -0.0001701400000000 ] - [ 0.0001459200000000, 0.0015644600000000, 0.0001701100000000 ] - [ -0.0002385200000000, -0.0000016200000000, 0.0000003800000000 ] - [ 0.0061180400000000, -0.0000033200000000, -0.0000026100000000 ] - [ -0.0025925100000000, 0.0001978000000000, 0.0002045200000000 ] - [ -0.0025905500000000, -0.0001965900000000, -0.0002032000000000 ] - [ 0.0061180400000000, 0.0000033200000000, -0.0000026100000000 ] - [ -0.0025925100000000, -0.0001978000000000, 0.0002045200000000 ] - [ -0.0025905500000000, 0.0001965900000000, -0.0002032000000000 ] - [ 0.0014963100000000, 0.0000000000000000, -0.0000001500000000 ] - [ -0.0007460600000000, 0.0000000000000000, 0.0000245800000000 ] - [ -0.0007524800000000, 0.0000000000000000, -0.0000242200000000 ] - [ -0.0002861600000000, -0.0019695900000000, -0.0034593300000000 ] - [ -0.0002276100000000, 0.0019332000000000, 0.0038240000000000 ] - [ -0.0005033200000000, 0.0000010300000000, 0.0001875000000000 ] - [ -0.0002861600000000, 0.0019695900000000, -0.0034593300000000 ] - [ -0.0002276100000000, -0.0019332000000000, 0.0038240000000000 ] - [ -0.0005033200000000, -0.0000010300000000, 0.0001875000000000 ] - [ 0.0000980400000000, 0.0000000000000000, 0.0003209700000000 ] - [ 0.0000982200000000, 0.0000000000000000, 0.0000495200000000 ] - [ -0.0001989600000000, 0.0000000000000000, 0.0001811200000000 ] - [ 0.0018255800000000, 0.0000000000000000, -0.0001818400000000 ] - [ -0.0005810100000000, 0.0000000000000000, -0.0015699900000000 ] - [ -0.0005795600000000, 0.0000000000000000, 0.0011718100000000 ] - [ 0.0003048700000000, 0.0000008500000000, -0.0001919700000000 ] - [ -0.0001467600000000, -0.0001152600000000, -0.0005069700000000 ] - [ -0.0001471600000000, 0.0001149400000000, 0.0001267800000000 ] - [ 0.0003048700000000, -0.0000008500000000, -0.0001919700000000 ] - [ -0.0001467600000000, 0.0001152600000000, -0.0005069700000000 ] - [ -0.0001471600000000, -0.0001149400000000, 0.0001267800000000 ] - [ 0.0002734400000000, -0.0000063200000000, 0.0000004700000000 ] - [ -0.0001376500000000, 0.0002263500000000, -0.0000925600000000 ] - [ -0.0001392000000000, -0.0002288800000000, 0.0000918300000000 ] - [ 0.0002734400000000, 0.0000063200000000, 0.0000004700000000 ] - [ -0.0001376500000000, -0.0002263500000000, -0.0000925600000000 ] - [ -0.0001392000000000, 0.0002288800000000, 0.0000918300000000 ] - [ 0.0000788900000000, 0.0000000000000000, 0.0000000300000000 ] - [ -0.0000395600000000, 0.0000000000000000, -0.0000133900000000 ] - [ -0.0000397300000000, 0.0000000000000000, 0.0000130300000000 ] - [ 0.0004789500000000, 0.0000000000000000, 0.0001993900000000 ] - [ 0.0004962900000000, 0.0000000000000000, -0.0001998200000000 ] - [ -0.0010064000000000, 0.0000000000000000, -0.0000005400000000 ] - [ 0.0002721100000000, 0.0001011900000000, 0.0000754700000000 ] - [ 0.0002793500000000, -0.0001010700000000, -0.0000757500000000 ] - [ -0.0005480300000000, -0.0000001200000000, -0.0000001700000000 ] - [ 0.0002721100000000, -0.0001011900000000, 0.0000754700000000 ] - [ 0.0002793500000000, 0.0001010700000000, -0.0000757500000000 ] - [ -0.0005480300000000, 0.0000001200000000, -0.0000001700000000 ] - [ 0.0001659900000000, 0.0000000000000000, 0.0001925900000000 ] - [ -0.0000925400000000, 0.0000000000000000, 0.0003193500000000 ] - [ -0.0000946500000000, 0.0000000000000000, 0.0000663300000000 ] - [ 0.0001201300000000, 0.0000002400000000, 0.0001936800000000 ] - [ -0.0000592600000000, -0.0000290500000000, 0.0002656100000000 ] - [ -0.0000596800000000, 0.0000290200000000, 0.0001121200000000 ] - [ 0.0001201300000000, -0.0000002400000000, 0.0001936800000000 ] - [ -0.0000592600000000, 0.0000290500000000, 0.0002656100000000 ] - [ -0.0000596800000000, -0.0000290200000000, 0.0001121200000000 ] - [ 0.0002046900000000, -0.0002140000000000, -0.0012730900000000 ] - [ 0.0002055500000000, 0.0002136100000000, 0.0009057200000000 ] - [ -0.0003013800000000, 0.0000000700000000, -0.0001844200000000 ] - [ 0.0002046900000000, 0.0002140000000000, -0.0012730900000000 ] - [ 0.0002055500000000, -0.0002136100000000, 0.0009057200000000 ] - [ -0.0003013800000000, -0.0000000700000000, -0.0001844200000000 ] - [ 0.0000722800000000, 0.0000000000000000, -0.0004486100000000 ] - [ 0.0000721400000000, 0.0000000000000000, 0.0000794700000000 ] - [ -0.0001424900000000, 0.0000000000000000, -0.0001800600000000 ] - [ -0.0167633900000000, 0.0000000000000000, 0.0002113300000000 ] - [ 0.0021125100000000, 0.0000000000000000, -0.0000637300000000 ] - [ 0.0020903400000000, 0.0000000000000000, 0.0001808300000000 ] - [ -0.0007265900000000, -0.0000027500000000, 0.0000599700000000 ] - [ 0.0003127500000000, 0.0002404300000000, 0.0000898600000000 ] - [ 0.0003129000000000, -0.0002397200000000, 0.0000283300000000 ] - [ -0.0007265900000000, 0.0000027500000000, 0.0000599700000000 ] - [ 0.0003127500000000, -0.0002404300000000, 0.0000898600000000 ] - [ 0.0003129000000000, 0.0002397200000000, 0.0000283300000000 ] - [ 0.0003167400000000, 0.0010326500000000, -0.0015182200000000 ] - [ 0.0003101200000000, -0.0010361300000000, 0.0014056400000000 ] - [ 0.0002840400000000, -0.0000002000000000, -0.0000585600000000 ] - [ 0.0003167400000000, -0.0010326500000000, -0.0015182200000000 ] - [ 0.0003101200000000, 0.0010361300000000, 0.0014056400000000 ] - [ 0.0002840400000000, 0.0000002000000000, -0.0000585600000000 ] - [ -0.0000617900000000, 0.0000000000000000, -0.0001431400000000 ] - [ -0.0000626000000000, 0.0000000000000000, 0.0000249900000000 ] - [ 0.0001244300000000, 0.0000000000000000, -0.0000586000000000 ] - [ -0.0000727400000000, 0.0000334500000000, 0.0001834400000000 ] - [ -0.0000739400000000, -0.0000331800000000, -0.0000675100000000 ] - [ 0.0001488600000000, 0.0000000700000000, 0.0000582300000000 ] - [ -0.0000727400000000, -0.0000334500000000, 0.0001834400000000 ] - [ -0.0000739400000000, 0.0000331800000000, -0.0000675100000000 ] - [ 0.0001488600000000, -0.0000000700000000, 0.0000582300000000 ] - [ -0.0000468800000000, 0.0000000000000000, 0.0001085000000000 ] - [ -0.0000475400000000, 0.0000000000000000, 0.0000083500000000 ] - [ 0.0000943100000000, 0.0000000000000000, 0.0000578200000000 ] - [ -0.0008975000000000, 0.0000000000000000, -0.0000568900000000 ] - [ 0.0003692500000000, 0.0000000000000000, -0.0002884100000000 ] - [ 0.0003692800000000, 0.0000000000000000, 0.0001678200000000 ] - [ -0.0003449800000000, -0.0000001100000000, -0.0000600700000000 ] - [ 0.0001726200000000, 0.0000977800000000, -0.0001399200000000 ] - [ 0.0001729000000000, -0.0000975500000000, 0.0000203400000000 ] - [ -0.0003449800000000, 0.0000001100000000, -0.0000600700000000 ] - [ 0.0001726200000000, -0.0000977800000000, -0.0001399200000000 ] - [ 0.0001729000000000, 0.0000975500000000, 0.0000203400000000 ] - [ 0.0012054700000000, 0.0067769200000000, 0.0084255000000000 ] - [ 0.0011979000000000, -0.0068204000000000, -0.0084643900000000 ] - [ 0.0028454100000000, 0.0000018000000000, -0.0000017700000000 ] - [ 0.0012054700000000, -0.0067769200000000, 0.0084255000000000 ] - [ 0.0011979000000000, 0.0068204000000000, -0.0084643900000000 ] - [ 0.0028454100000000, -0.0000018000000000, -0.0000017700000000 ] - [ -0.0004893700000000, 0.0000000000000000, 0.0001219700000000 ] - [ -0.0004932600000000, 0.0000000000000000, -0.0001213100000000 ] - [ 0.0009867000000000, 0.0000000000000000, 0.0000006600000000 ] - [ -0.0011042500000000, 0.0000000000000000, -0.0000244500000000 ] - [ 0.0005668800000000, 0.0000000000000000, 0.0010004600000000 ] - [ 0.0005700300000000, 0.0000000000000000, -0.0009950200000000 ] - [ -0.0005901500000000, 0.0000003600000000, -0.0000004400000000 ] - [ 0.0002926900000000, 0.0002086300000000, 0.0002305700000000 ] - [ 0.0002982900000000, -0.0002138300000000, -0.0002254700000000 ] - [ -0.0005901500000000, -0.0000003600000000, -0.0000004400000000 ] - [ 0.0002926900000000, -0.0002086300000000, 0.0002305700000000 ] - [ 0.0002982900000000, 0.0002138300000000, -0.0002254700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014016100000000, 0.0000000000000000, 0.0004882100000000 ] - [ 0.0014016100000000, 0.0000000000000000, 0.0004882100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000485100000000 ] - [ -0.0001358700000000, 0.0011852600000000, 0.0000730300000000 ] - [ 0.0001358700000000, 0.0011852600000000, 0.0000730300000000 ] - [ 0.0000000000000000, 0.0003310700000000, 0.0000161400000000 ] - [ -0.0001358700000000, -0.0011852600000000, 0.0000730300000000 ] - [ 0.0001358700000000, -0.0011852600000000, 0.0000730300000000 ] - [ 0.0000000000000000, -0.0003310700000000, 0.0000161400000000 ] - [ 0.0000000000000000, -0.0014016100000000, 0.0004882100000000 ] - [ 0.0011852600000000, -0.0001358700000000, 0.0000730300000000 ] - [ -0.0011852600000000, -0.0001358700000000, 0.0000730300000000 ] - [ 0.0000000000000000, 0.0014016100000000, 0.0004882100000000 ] - [ 0.0011852600000000, 0.0001358700000000, 0.0000730300000000 ] - [ -0.0011852600000000, 0.0001358700000000, 0.0000730300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000485100000000 ] - [ 0.0003310700000000, 0.0000000000000000, 0.0000161400000000 ] - [ -0.0003310700000000, 0.0000000000000000, 0.0000161400000000 ] - [ 0.0001044700000000, 0.0001044700000000, 0.0043913300000000 ] - [ -0.0001044700000000, 0.0001044700000000, 0.0043913300000000 ] - [ 0.0000000000000000, 0.0000007400000000, 0.0010347200000000 ] - [ 0.0001044700000000, -0.0001044700000000, 0.0043913300000000 ] - [ -0.0001044700000000, -0.0001044700000000, 0.0043913300000000 ] - [ 0.0000000000000000, -0.0000007400000000, 0.0010347200000000 ] - [ 0.0000007400000000, 0.0000000000000000, 0.0010347200000000 ] - [ -0.0000007400000000, 0.0000000000000000, 0.0010347200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007671900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015658400000000 ] - [ -0.0005180100000000, 0.0000000000000000, -0.0000630500000000 ] - [ 0.0005180100000000, 0.0000000000000000, -0.0000630500000000 ] - [ 0.0000000000000000, -0.0005180100000000, -0.0000630500000000 ] - [ -0.0001267700000000, -0.0001267700000000, 0.0002210700000000 ] - [ 0.0001267700000000, -0.0001267700000000, 0.0002210700000000 ] - [ 0.0000000000000000, 0.0005180100000000, -0.0000630500000000 ] - [ -0.0001267700000000, 0.0001267700000000, 0.0002210700000000 ] - [ 0.0001267700000000, 0.0001267700000000, 0.0002210700000000 ] - [ 0.0000000000000000, 0.0026426500000000, -0.0005733500000000 ] - [ -0.0001770600000000, 0.0006037700000000, -0.0001232800000000 ] - [ 0.0001770600000000, 0.0006037700000000, -0.0001232800000000 ] - [ 0.0000000000000000, -0.0026426500000000, -0.0005733500000000 ] - [ -0.0001770600000000, -0.0006037700000000, -0.0001232800000000 ] - [ 0.0001770600000000, -0.0006037700000000, -0.0001232800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000616700000000 ] - [ -0.0000415600000000, 0.0000000000000000, -0.0000202200000000 ] - [ 0.0000415600000000, 0.0000000000000000, -0.0000202200000000 ] - [ 0.0026426500000000, 0.0000000000000000, -0.0005733500000000 ] - [ -0.0026426500000000, 0.0000000000000000, -0.0005733500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000616700000000 ] - [ 0.0006037700000000, -0.0001770600000000, -0.0001232800000000 ] - [ -0.0006037700000000, -0.0001770600000000, -0.0001232800000000 ] - [ 0.0000000000000000, -0.0000415600000000, -0.0000202200000000 ] - [ 0.0006037700000000, 0.0001770600000000, -0.0001232800000000 ] - [ -0.0006037700000000, 0.0001770600000000, -0.0001232800000000 ] - [ 0.0000000000000000, 0.0000415600000000, -0.0000202200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023541700000000 ] - [ -0.0000976800000000, 0.0000000000000000, -0.0008671500000000 ] - [ 0.0000976800000000, 0.0000000000000000, -0.0008671500000000 ] - [ 0.0000000000000000, -0.0000976800000000, -0.0008671500000000 ] - [ -0.0000268700000000, -0.0000268700000000, -0.0004600600000000 ] - [ 0.0000268700000000, -0.0000268700000000, -0.0004600600000000 ] - [ 0.0000000000000000, 0.0000976800000000, -0.0008671500000000 ] - [ -0.0000268700000000, 0.0000268700000000, -0.0004600600000000 ] - [ 0.0000268700000000, 0.0000268700000000, -0.0004600600000000 ] - [ -0.0002187300000000, -0.0002187300000000, -0.0016847200000000 ] - [ 0.0002187300000000, -0.0002187300000000, -0.0016847200000000 ] - [ 0.0000000000000000, -0.0000301700000000, -0.0008652900000000 ] - [ -0.0002187300000000, 0.0002187300000000, -0.0016847200000000 ] - [ 0.0002187300000000, 0.0002187300000000, -0.0016847200000000 ] - [ 0.0000000000000000, 0.0000301700000000, -0.0008652900000000 ] - [ -0.0000301700000000, 0.0000000000000000, -0.0008652900000000 ] - [ 0.0000301700000000, 0.0000000000000000, -0.0008652900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007048400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0308802600000000 ] - [ 0.0001188800000000, 0.0000000000000000, -0.0007620500000000 ] - [ -0.0001188800000000, 0.0000000000000000, -0.0007620500000000 ] - [ 0.0000000000000000, 0.0001188800000000, -0.0007620500000000 ] - [ -0.0000313400000000, -0.0000313400000000, -0.0002933600000000 ] - [ 0.0000313400000000, -0.0000313400000000, -0.0002933600000000 ] - [ 0.0000000000000000, -0.0001188800000000, -0.0007620500000000 ] - [ -0.0000313400000000, 0.0000313400000000, -0.0002933600000000 ] - [ 0.0000313400000000, 0.0000313400000000, -0.0002933600000000 ] - [ -0.0014677900000000, -0.0014677900000000, 0.0006254900000000 ] - [ 0.0014677900000000, -0.0014677900000000, 0.0006254900000000 ] - [ 0.0000000000000000, -0.0000838100000000, -0.0003573600000000 ] - [ -0.0014677900000000, 0.0014677900000000, 0.0006254900000000 ] - [ 0.0014677900000000, 0.0014677900000000, 0.0006254900000000 ] - [ 0.0000000000000000, 0.0000838100000000, -0.0003573600000000 ] - [ -0.0000838100000000, 0.0000000000000000, -0.0003573600000000 ] - [ 0.0000838100000000, 0.0000000000000000, -0.0003573600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003030300000000 ] - [ -0.0001262100000000, -0.0001262100000000, 0.0006626600000000 ] - [ 0.0001262100000000, -0.0001262100000000, 0.0006626600000000 ] - [ 0.0000000000000000, -0.0000504100000000, 0.0003976600000000 ] - [ -0.0001262100000000, 0.0001262100000000, 0.0006626600000000 ] - [ 0.0001262100000000, 0.0001262100000000, 0.0006626600000000 ] - [ 0.0000000000000000, 0.0000504100000000, 0.0003976600000000 ] - [ -0.0000504100000000, 0.0000000000000000, 0.0003976600000000 ] - [ 0.0000504100000000, 0.0000000000000000, 0.0003976600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003153000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028281100000000 ] - [ -0.0002278200000000, 0.0000000000000000, 0.0004252000000000 ] - [ 0.0002278200000000, 0.0000000000000000, 0.0004252000000000 ] - [ 0.0000000000000000, -0.0002278200000000, 0.0004252000000000 ] - [ -0.0000801900000000, -0.0000801900000000, 0.0002418300000000 ] - [ 0.0000801900000000, -0.0000801900000000, 0.0002418300000000 ] - [ 0.0000000000000000, 0.0002278200000000, 0.0004252000000000 ] - [ -0.0000801900000000, 0.0000801900000000, 0.0002418300000000 ] - [ 0.0000801900000000, 0.0000801900000000, 0.0002418300000000 ] - [ 0.0063975700000000, 0.0063975700000000, 0.0007980600000000 ] - [ -0.0063975700000000, 0.0063975700000000, 0.0007980600000000 ] - [ 0.0000000000000000, 0.0002091000000000, -0.0001643900000000 ] - [ 0.0063975700000000, -0.0063975700000000, 0.0007980600000000 ] - [ -0.0063975700000000, -0.0063975700000000, 0.0007980600000000 ] - [ 0.0000000000000000, -0.0002091000000000, -0.0001643900000000 ] - [ 0.0002091000000000, 0.0000000000000000, -0.0001643900000000 ] - [ -0.0002091000000000, 0.0000000000000000, -0.0001643900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000597100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118805600000000 ] - [ 0.0015223100000000, 0.0000000000000000, 0.0008827900000000 ] - [ -0.0015223100000000, 0.0000000000000000, 0.0008827900000000 ] - [ 0.0000000000000000, 0.0015223100000000, 0.0008827900000000 ] - [ 0.0004391200000000, 0.0004391200000000, 0.0002691600000000 ] - [ -0.0004391200000000, 0.0004391200000000, 0.0002691600000000 ] - [ 0.0000000000000000, -0.0015223100000000, 0.0008827900000000 ] - [ 0.0004391200000000, -0.0004391200000000, 0.0002691600000000 ] - [ -0.0004391200000000, -0.0004391200000000, 0.0002691600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013354900000000, 0.0000000000000000, -0.0005710300000000 ] - [ -0.0013354900000000, 0.0000000000000000, -0.0005710300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000488500000000 ] - [ 0.0001351800000000, -0.0011795300000000, -0.0000738600000000 ] - [ -0.0001351800000000, -0.0011795300000000, -0.0000738600000000 ] - [ 0.0000000000000000, -0.0003296600000000, -0.0000163900000000 ] - [ 0.0001351800000000, 0.0011795300000000, -0.0000738600000000 ] - [ -0.0001351800000000, 0.0011795300000000, -0.0000738600000000 ] - [ 0.0000000000000000, 0.0003296600000000, -0.0000163900000000 ] - [ 0.0000000000000000, 0.0013354900000000, -0.0005710300000000 ] - [ -0.0011795300000000, 0.0001351800000000, -0.0000738600000000 ] - [ 0.0011795300000000, 0.0001351800000000, -0.0000738600000000 ] - [ 0.0000000000000000, -0.0013354900000000, -0.0005710300000000 ] - [ -0.0011795300000000, -0.0001351800000000, -0.0000738600000000 ] - [ 0.0011795300000000, -0.0001351800000000, -0.0000738600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000488500000000 ] - [ -0.0003296600000000, 0.0000000000000000, -0.0000163900000000 ] - [ 0.0003296600000000, 0.0000000000000000, -0.0000163900000000 ] - [ -0.0001159300000000, -0.0001159300000000, -0.0039835300000000 ] - [ 0.0001159300000000, -0.0001159300000000, -0.0039835300000000 ] - [ 0.0000000000000000, -0.0000011400000000, -0.0006101100000000 ] - [ -0.0001159300000000, 0.0001159300000000, -0.0039835300000000 ] - [ 0.0001159300000000, 0.0001159300000000, -0.0039835300000000 ] - [ 0.0000000000000000, 0.0000011400000000, -0.0006101100000000 ] - [ -0.0000011400000000, 0.0000000000000000, -0.0006101100000000 ] - [ 0.0000011400000000, 0.0000000000000000, -0.0006101100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003460600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013981300000000 ] - [ 0.0005161400000000, 0.0000000000000000, -0.0003614000000000 ] - [ -0.0005161400000000, 0.0000000000000000, -0.0003614000000000 ] - [ 0.0000000000000000, 0.0005161400000000, -0.0003614000000000 ] - [ 0.0001259400000000, 0.0001259400000000, -0.0006430400000000 ] - [ -0.0001259400000000, 0.0001259400000000, -0.0006430400000000 ] - [ 0.0000000000000000, -0.0005161400000000, -0.0003614000000000 ] - [ 0.0001259400000000, -0.0001259400000000, -0.0006430400000000 ] - [ -0.0001259400000000, -0.0001259400000000, -0.0006430400000000 ] - [ 0.0000000000000000, -0.0026267800000000, 0.0005676300000000 ] - [ 0.0001759600000000, -0.0006017400000000, 0.0001224000000000 ] - [ -0.0001759600000000, -0.0006017400000000, 0.0001224000000000 ] - [ 0.0000000000000000, 0.0026267800000000, 0.0005676300000000 ] - [ 0.0001759600000000, 0.0006017400000000, 0.0001224000000000 ] - [ -0.0001759600000000, 0.0006017400000000, 0.0001224000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000613800000000 ] - [ 0.0000412700000000, 0.0000000000000000, 0.0000200100000000 ] - [ -0.0000412700000000, 0.0000000000000000, 0.0000200100000000 ] - [ -0.0026267800000000, 0.0000000000000000, 0.0005676300000000 ] - [ 0.0026267800000000, 0.0000000000000000, 0.0005676300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000613800000000 ] - [ -0.0006017400000000, 0.0001759600000000, 0.0001224000000000 ] - [ 0.0006017400000000, 0.0001759600000000, 0.0001224000000000 ] - [ 0.0000000000000000, 0.0000412700000000, 0.0000200100000000 ] - [ -0.0006017400000000, -0.0001759600000000, 0.0001224000000000 ] - [ 0.0006017400000000, -0.0001759600000000, 0.0001224000000000 ] - [ 0.0000000000000000, -0.0000412700000000, 0.0000200100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027717900000000 ] - [ 0.0000974600000000, 0.0000000000000000, 0.0012885600000000 ] - [ -0.0000974600000000, 0.0000000000000000, 0.0012885600000000 ] - [ 0.0000000000000000, 0.0000974600000000, 0.0012885600000000 ] - [ 0.0000265800000000, 0.0000265800000000, 0.0008805700000000 ] - [ -0.0000265800000000, 0.0000265800000000, 0.0008805700000000 ] - [ 0.0000000000000000, -0.0000974600000000, 0.0012885600000000 ] - [ 0.0000265800000000, -0.0000265800000000, 0.0008805700000000 ] - [ -0.0000265800000000, -0.0000265800000000, 0.0008805700000000 ] - [ 0.0002194700000000, 0.0002194700000000, 0.0012559300000000 ] - [ -0.0002194700000000, 0.0002194700000000, 0.0012559300000000 ] - [ 0.0000000000000000, 0.0000299200000000, 0.0004408700000000 ] - [ 0.0002194700000000, -0.0002194700000000, 0.0012559300000000 ] - [ -0.0002194700000000, -0.0002194700000000, 0.0012559300000000 ] - [ 0.0000000000000000, -0.0000299200000000, 0.0004408700000000 ] - [ 0.0000299200000000, 0.0000000000000000, 0.0004408700000000 ] - [ -0.0000299200000000, 0.0000000000000000, 0.0004408700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002838400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0306585600000000 ] - [ -0.0001251000000000, 0.0000000000000000, 0.0008820200000000 ] - [ 0.0001251000000000, 0.0000000000000000, 0.0008820200000000 ] - [ 0.0000000000000000, -0.0001251000000000, 0.0008820200000000 ] - [ 0.0000304400000000, 0.0000304400000000, 0.0004140700000000 ] - [ -0.0000304400000000, 0.0000304400000000, 0.0004140700000000 ] - [ 0.0000000000000000, 0.0001251000000000, 0.0008820200000000 ] - [ 0.0000304400000000, -0.0000304400000000, 0.0004140700000000 ] - [ -0.0000304400000000, -0.0000304400000000, 0.0004140700000000 ] - [ 0.0014560700000000, 0.0014560700000000, -0.0007477700000000 ] - [ -0.0014560700000000, 0.0014560700000000, -0.0007477700000000 ] - [ 0.0000000000000000, 0.0000835400000000, 0.0002335000000000 ] - [ 0.0014560700000000, -0.0014560700000000, -0.0007477700000000 ] - [ -0.0014560700000000, -0.0014560700000000, -0.0007477700000000 ] - [ 0.0000000000000000, -0.0000835400000000, 0.0002335000000000 ] - [ 0.0000835400000000, 0.0000000000000000, 0.0002335000000000 ] - [ -0.0000835400000000, 0.0000000000000000, 0.0002335000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001803700000000 ] - [ 0.0001252000000000, 0.0001252000000000, -0.0005386500000000 ] - [ -0.0001252000000000, 0.0001252000000000, -0.0005386500000000 ] - [ 0.0000000000000000, 0.0000502500000000, -0.0002742700000000 ] - [ 0.0001252000000000, -0.0001252000000000, -0.0005386500000000 ] - [ -0.0001252000000000, -0.0001252000000000, -0.0005386500000000 ] - [ 0.0000000000000000, -0.0000502500000000, -0.0002742700000000 ] - [ 0.0000502500000000, 0.0000000000000000, -0.0002742700000000 ] - [ -0.0000502500000000, 0.0000000000000000, -0.0002742700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001929600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029797000000000 ] - [ 0.0002276600000000, 0.0000000000000000, -0.0005449600000000 ] - [ -0.0002276600000000, 0.0000000000000000, -0.0005449600000000 ] - [ 0.0000000000000000, 0.0002276600000000, -0.0005449600000000 ] - [ 0.0000799600000000, 0.0000799600000000, -0.0003620700000000 ] - [ -0.0000799600000000, 0.0000799600000000, -0.0003620700000000 ] - [ 0.0000000000000000, -0.0002276600000000, -0.0005449600000000 ] - [ 0.0000799600000000, -0.0000799600000000, -0.0003620700000000 ] - [ -0.0000799600000000, -0.0000799600000000, -0.0003620700000000 ] - [ -0.0064223400000000, -0.0064223400000000, -0.0007648500000000 ] - [ 0.0064223400000000, -0.0064223400000000, -0.0007648500000000 ] - [ 0.0000000000000000, -0.0002085600000000, 0.0001617900000000 ] - [ -0.0064223400000000, 0.0064223400000000, -0.0007648500000000 ] - [ 0.0064223400000000, 0.0064223400000000, -0.0007648500000000 ] - [ 0.0000000000000000, 0.0002085600000000, 0.0001617900000000 ] - [ -0.0002085600000000, 0.0000000000000000, 0.0001617900000000 ] - [ 0.0002085600000000, 0.0000000000000000, 0.0001617900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000552300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0117972000000000 ] - [ -0.0015171000000000, 0.0000000000000000, -0.0008741600000000 ] - [ 0.0015171000000000, 0.0000000000000000, -0.0008741600000000 ] - [ 0.0000000000000000, -0.0015171000000000, -0.0008741600000000 ] - [ -0.0004370200000000, -0.0004370200000000, -0.0002649900000000 ] - [ 0.0004370200000000, -0.0004370200000000, -0.0002649900000000 ] - [ 0.0000000000000000, 0.0015171000000000, -0.0008741600000000 ] - [ -0.0004370200000000, 0.0004370200000000, -0.0002649900000000 ] - [ 0.0004370200000000, 0.0004370200000000, -0.0002649900000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0189441500000000, 0.0000259900000000, 0.0000000000000000 ] - [ -0.0041783400000000, -0.0155817400000000, 0.0000000000000000 ] - [ -0.0041433100000000, 0.0154140800000000, 0.0000000000000000 ] - [ 0.0006605400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004188900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004276800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0189441500000000, -0.0000259900000000, 0.0000000000000000 ] - [ -0.0041783400000000, 0.0155817400000000, 0.0000000000000000 ] - [ -0.0041433100000000, -0.0154140800000000, 0.0000000000000000 ] - [ 0.0615248300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0247045500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0561310600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0043152600000000, -0.0016318000000000, 0.0000000000000000 ] - [ -0.0089544300000000, -0.0000075400000000, 0.0000000000000000 ] - [ 0.0041582700000000, 0.0016208600000000, 0.0000000000000000 ] - [ 0.0043152600000000, 0.0016318000000000, 0.0000000000000000 ] - [ -0.0089544300000000, 0.0000075400000000, 0.0000000000000000 ] - [ 0.0041582700000000, -0.0016208600000000, 0.0000000000000000 ] - [ 0.0322841900000000, 0.0000000000000000, 0.0000001700000000 ] - [ -0.0051654100000000, 0.0000000000000000, -0.0078042800000000 ] - [ -0.0051417400000000, 0.0000000000000000, 0.0081249300000000 ] - [ 0.0014066100000000, 0.0000075600000000, 0.0002161000000000 ] - [ -0.0007203600000000, -0.0008644900000000, -0.0008050200000000 ] - [ -0.0007273000000000, 0.0008536900000000, 0.0011559700000000 ] - [ 0.0014066100000000, -0.0000075600000000, 0.0002161000000000 ] - [ -0.0007203600000000, 0.0008644900000000, -0.0008050200000000 ] - [ -0.0007273000000000, -0.0008536900000000, 0.0011559700000000 ] - [ 0.0004109600000000, -0.0002094700000000, -0.0026444900000000 ] - [ -0.0007734800000000, -0.0000023800000000, -0.0001879700000000 ] - [ 0.0003969100000000, 0.0002134700000000, 0.0023066800000000 ] - [ 0.0001860000000000, 0.0000000000000000, -0.0005957300000000 ] - [ -0.0003677000000000, 0.0000000000000000, -0.0001638500000000 ] - [ 0.0001816900000000, 0.0000000000000000, 0.0002305800000000 ] - [ 0.0004109600000000, 0.0002094700000000, -0.0026444900000000 ] - [ -0.0007734800000000, 0.0000023800000000, -0.0001879700000000 ] - [ 0.0003969100000000, -0.0002134700000000, 0.0023066800000000 ] - [ 0.0003442000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007012800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003315600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001598900000000, -0.0006690700000000, 0.0000000000000000 ] - [ -0.0003147600000000, -0.0000028600000000, 0.0000000000000000 ] - [ 0.0001559800000000, 0.0006648600000000, 0.0000000000000000 ] - [ 0.0001598900000000, 0.0006690700000000, 0.0000000000000000 ] - [ -0.0003147600000000, 0.0000028600000000, 0.0000000000000000 ] - [ 0.0001559800000000, -0.0006648600000000, 0.0000000000000000 ] - [ 0.0027733400000000, 0.0000035500000000, 0.0000000000000000 ] - [ -0.0013778600000000, -0.0001906000000000, 0.0000000000000000 ] - [ -0.0013975500000000, 0.0001885600000000, 0.0000000000000000 ] - [ 0.0014525600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007169900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007356500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0027733400000000, -0.0000035500000000, 0.0000000000000000 ] - [ -0.0013778600000000, 0.0001906000000000, 0.0000000000000000 ] - [ -0.0013975500000000, -0.0001885600000000, 0.0000000000000000 ] - [ 0.0004109600000000, -0.0002094700000000, 0.0026444900000000 ] - [ -0.0007734800000000, -0.0000023800000000, 0.0001879700000000 ] - [ 0.0003969100000000, 0.0002134700000000, -0.0023066800000000 ] - [ 0.0001860000000000, 0.0000000000000000, 0.0005957300000000 ] - [ -0.0003677000000000, 0.0000000000000000, 0.0001638500000000 ] - [ 0.0001816900000000, 0.0000000000000000, -0.0002305800000000 ] - [ 0.0004109600000000, 0.0002094700000000, 0.0026444900000000 ] - [ -0.0007734800000000, 0.0000023800000000, 0.0001879700000000 ] - [ 0.0003969100000000, -0.0002134700000000, -0.0023066800000000 ] - [ 0.0322841900000000, 0.0000000000000000, -0.0000001700000000 ] - [ -0.0051654100000000, 0.0000000000000000, 0.0078042800000000 ] - [ -0.0051417400000000, 0.0000000000000000, -0.0081249300000000 ] - [ 0.0014066100000000, 0.0000075600000000, -0.0002161000000000 ] - [ -0.0007203600000000, -0.0008644900000000, 0.0008050200000000 ] - [ -0.0007273000000000, 0.0008536900000000, -0.0011559700000000 ] - [ 0.0014066100000000, -0.0000075600000000, -0.0002161000000000 ] - [ -0.0007203600000000, 0.0008644900000000, 0.0008050200000000 ] - [ -0.0007273000000000, -0.0008536900000000, -0.0011559700000000 ] - [ 0.0011769100000000, 0.0068346800000000, 0.0064933400000000 ] - [ 0.0028492900000000, 0.0000078500000000, 0.0000603600000000 ] - [ 0.0012236300000000, -0.0067637100000000, -0.0063236700000000 ] - [ -0.0004987800000000, 0.0000000000000000, 0.0002625200000000 ] - [ 0.0009844700000000, 0.0000000000000000, 0.0000529000000000 ] - [ -0.0004820300000000, 0.0000000000000000, -0.0001557400000000 ] - [ 0.0011769100000000, -0.0068346800000000, 0.0064933400000000 ] - [ 0.0028492900000000, -0.0000078500000000, 0.0000603600000000 ] - [ 0.0012236300000000, 0.0067637100000000, -0.0063236700000000 ] - [ -0.0011069200000000, 0.0000000000000000, -0.0000659400000000 ] - [ 0.0005666600000000, 0.0000000000000000, 0.0014750100000000 ] - [ 0.0005724800000000, 0.0000000000000000, -0.0015657900000000 ] - [ -0.0005905300000000, -0.0000002000000000, -0.0000587300000000 ] - [ 0.0002937400000000, 0.0002131500000000, 0.0003883900000000 ] - [ 0.0002982800000000, -0.0002107100000000, -0.0004893800000000 ] - [ -0.0005905300000000, 0.0000002000000000, -0.0000587300000000 ] - [ 0.0002937400000000, -0.0002131500000000, 0.0003883900000000 ] - [ 0.0002982800000000, 0.0002107100000000, -0.0004893800000000 ] - [ -0.0011069200000000, 0.0000000000000000, 0.0000659400000000 ] - [ 0.0005666600000000, 0.0000000000000000, -0.0014750100000000 ] - [ 0.0005724800000000, 0.0000000000000000, 0.0015657900000000 ] - [ -0.0005905300000000, -0.0000002000000000, 0.0000587300000000 ] - [ 0.0002937400000000, 0.0002131500000000, -0.0003883900000000 ] - [ 0.0002982800000000, -0.0002107100000000, 0.0004893800000000 ] - [ -0.0005905300000000, 0.0000002000000000, 0.0000587300000000 ] - [ 0.0002937400000000, -0.0002131500000000, -0.0003883900000000 ] - [ 0.0002982800000000, 0.0002107100000000, 0.0004893800000000 ] - [ 0.0011769100000000, 0.0068346800000000, -0.0064933400000000 ] - [ 0.0028492900000000, 0.0000078500000000, -0.0000603600000000 ] - [ 0.0012236300000000, -0.0067637100000000, 0.0063236700000000 ] - [ -0.0004987800000000, 0.0000000000000000, -0.0002625200000000 ] - [ 0.0009844700000000, 0.0000000000000000, -0.0000529000000000 ] - [ -0.0004820300000000, 0.0000000000000000, 0.0001557400000000 ] - [ 0.0011769100000000, -0.0068346800000000, -0.0064933400000000 ] - [ 0.0028492900000000, -0.0000078500000000, -0.0000603600000000 ] - [ 0.0012236300000000, 0.0067637100000000, 0.0063236700000000 ] - [ -0.3148692200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0676460900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0670950100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0071811300000000, -0.0001257300000000, 0.0000000000000000 ] - [ 0.0040778500000000, 0.0087617000000000, 0.0000000000000000 ] - [ 0.0041490300000000, -0.0086562800000000, 0.0000000000000000 ] - [ -0.0071811300000000, 0.0001257300000000, 0.0000000000000000 ] - [ 0.0040778500000000, -0.0087617000000000, 0.0000000000000000 ] - [ 0.0041490300000000, 0.0086562800000000, 0.0000000000000000 ] - [ -0.0011220200000000, 0.0005210000000000, 0.0000000000000000 ] - [ 0.0022218900000000, 0.0000054400000000, 0.0000000000000000 ] - [ -0.0010933700000000, -0.0005248700000000, 0.0000000000000000 ] - [ -0.0006129800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012076700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005965400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011220200000000, -0.0005210000000000, 0.0000000000000000 ] - [ 0.0022218900000000, -0.0000054400000000, 0.0000000000000000 ] - [ -0.0010933700000000, 0.0005248700000000, 0.0000000000000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000476400000000, 0.0267430900000000 ] - [ 0.0000003700000000, 0.0000329100000000, 0.0013002200000000 ] - [ -0.0000003700000000, 0.0000329100000000, 0.0013002200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003759700000000 ] - [ 0.0000017400000000, 0.0000000000000000, 0.0002276800000000 ] - [ -0.0000017400000000, 0.0000000000000000, 0.0002276800000000 ] - [ 0.0000000000000000, -0.0000476400000000, 0.0267430900000000 ] - [ 0.0000003700000000, -0.0000329100000000, 0.0013002200000000 ] - [ -0.0000003700000000, -0.0000329100000000, 0.0013002200000000 ] - [ 0.0000476400000000, 0.0000000000000000, 0.0267430900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003759700000000 ] - [ -0.0000476400000000, 0.0000000000000000, 0.0267430900000000 ] - [ 0.0000329100000000, 0.0000003700000000, 0.0013002200000000 ] - [ 0.0000000000000000, 0.0000017400000000, 0.0002276800000000 ] - [ -0.0000329100000000, 0.0000003700000000, 0.0013002200000000 ] - [ 0.0000329100000000, -0.0000003700000000, 0.0013002200000000 ] - [ 0.0000000000000000, -0.0000017400000000, 0.0002276800000000 ] - [ -0.0000329100000000, -0.0000003700000000, 0.0013002200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2486206100000000 ] - [ -0.0012901000000000, 0.0000000000000000, 0.0037565500000000 ] - [ 0.0012901000000000, 0.0000000000000000, 0.0037565500000000 ] - [ 0.0000000000000000, -0.0012901000000000, 0.0037565500000000 ] - [ -0.0006070300000000, -0.0006070300000000, 0.0015814400000000 ] - [ 0.0006070300000000, -0.0006070300000000, 0.0015814400000000 ] - [ 0.0000000000000000, 0.0012901000000000, 0.0037565500000000 ] - [ -0.0006070300000000, 0.0006070300000000, 0.0015814400000000 ] - [ 0.0006070300000000, 0.0006070300000000, 0.0015814400000000 ] - [ -0.0015050900000000, -0.0015050900000000, -0.0070640400000000 ] - [ 0.0000000000000000, -0.0000984900000000, -0.0009029900000000 ] - [ 0.0015050900000000, -0.0015050900000000, -0.0070640400000000 ] - [ -0.0000984900000000, 0.0000000000000000, -0.0009029900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005149000000000 ] - [ 0.0000984900000000, 0.0000000000000000, -0.0009029900000000 ] - [ -0.0015050900000000, 0.0015050900000000, -0.0070640400000000 ] - [ 0.0000000000000000, 0.0000984900000000, -0.0009029900000000 ] - [ 0.0015050900000000, 0.0015050900000000, -0.0070640400000000 ] - [ -0.0000126600000000, 0.0000000000000000, -0.0021066800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003253100000000 ] - [ 0.0000126600000000, 0.0000000000000000, -0.0021066800000000 ] - [ -0.0000010600000000, -0.0000199300000000, -0.0004719800000000 ] - [ 0.0000000000000000, -0.0000066200000000, -0.0001389400000000 ] - [ 0.0000010600000000, -0.0000199300000000, -0.0004719800000000 ] - [ -0.0000010600000000, 0.0000199300000000, -0.0004719800000000 ] - [ 0.0000000000000000, 0.0000066200000000, -0.0001389400000000 ] - [ 0.0000010600000000, 0.0000199300000000, -0.0004719800000000 ] - [ 0.0000000000000000, -0.0000126600000000, -0.0021066800000000 ] - [ -0.0000199300000000, -0.0000010600000000, -0.0004719800000000 ] - [ 0.0000199300000000, -0.0000010600000000, -0.0004719800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003253100000000 ] - [ -0.0000066200000000, 0.0000000000000000, -0.0001389400000000 ] - [ 0.0000066200000000, 0.0000000000000000, -0.0001389400000000 ] - [ 0.0000000000000000, 0.0000126600000000, -0.0021066800000000 ] - [ -0.0000199300000000, 0.0000010600000000, -0.0004719800000000 ] - [ 0.0000199300000000, 0.0000010600000000, -0.0004719800000000 ] - [ 0.0014804200000000, 0.0014804200000000, -0.0065966500000000 ] - [ 0.0000000000000000, 0.0000974000000000, -0.0004972100000000 ] - [ -0.0014804200000000, 0.0014804200000000, -0.0065966500000000 ] - [ 0.0000974000000000, 0.0000000000000000, -0.0004972100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001037000000000 ] - [ -0.0000974000000000, 0.0000000000000000, -0.0004972100000000 ] - [ 0.0014804200000000, -0.0014804200000000, -0.0065966500000000 ] - [ 0.0000000000000000, -0.0000974000000000, -0.0004972100000000 ] - [ -0.0014804200000000, -0.0014804200000000, -0.0065966500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2352558800000000 ] - [ 0.0012765300000000, 0.0000000000000000, 0.0032182500000000 ] - [ -0.0012765300000000, 0.0000000000000000, 0.0032182500000000 ] - [ 0.0000000000000000, 0.0012765300000000, 0.0032182500000000 ] - [ 0.0006036400000000, 0.0006036400000000, 0.0010956000000000 ] - [ -0.0006036400000000, 0.0006036400000000, 0.0010956000000000 ] - [ 0.0000000000000000, -0.0012765300000000, 0.0032182500000000 ] - [ 0.0006036400000000, -0.0006036400000000, 0.0010956000000000 ] - [ -0.0006036400000000, -0.0006036400000000, 0.0010956000000000 ] - [ 0.0084838900000000, 0.0084838900000000, 0.0008149800000000 ] - [ 0.0000000000000000, 0.0001210200000000, -0.0001101500000000 ] - [ -0.0084838900000000, 0.0084838900000000, 0.0008149800000000 ] - [ 0.0001210200000000, 0.0000000000000000, -0.0001101500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000054400000000 ] - [ -0.0001210200000000, 0.0000000000000000, -0.0001101500000000 ] - [ 0.0084838900000000, -0.0084838900000000, 0.0008149800000000 ] - [ 0.0000000000000000, -0.0001210200000000, -0.0001101500000000 ] - [ -0.0084838900000000, -0.0084838900000000, 0.0008149800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118335900000000 ] - [ 0.0010029800000000, 0.0000000000000000, 0.0008118000000000 ] - [ -0.0010029800000000, 0.0000000000000000, 0.0008118000000000 ] - [ 0.0000000000000000, 0.0010029800000000, 0.0008118000000000 ] - [ 0.0002300500000000, 0.0002300500000000, 0.0002012200000000 ] - [ -0.0002300500000000, 0.0002300500000000, 0.0002012200000000 ] - [ 0.0000000000000000, -0.0010029800000000, 0.0008118000000000 ] - [ 0.0002300500000000, -0.0002300500000000, 0.0002012200000000 ] - [ -0.0002300500000000, -0.0002300500000000, 0.0002012200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0118428400000000 ] - [ -0.0009878000000000, 0.0000000000000000, 0.0009476500000000 ] - [ 0.0009878000000000, 0.0000000000000000, 0.0009476500000000 ] - [ 0.0000000000000000, -0.0009878000000000, 0.0009476500000000 ] - [ -0.0002256100000000, -0.0002256100000000, 0.0003362700000000 ] - [ 0.0002256100000000, -0.0002256100000000, 0.0003362700000000 ] - [ 0.0000000000000000, 0.0009878000000000, 0.0009476500000000 ] - [ -0.0002256100000000, 0.0002256100000000, 0.0003362700000000 ] - [ 0.0002256100000000, 0.0002256100000000, 0.0003362700000000 ] - [ -0.0084016300000000, -0.0084016300000000, 0.0007485800000000 ] - [ 0.0000000000000000, -0.0001243100000000, -0.0002157300000000 ] - [ 0.0084016300000000, -0.0084016300000000, 0.0007485800000000 ] - [ -0.0001243100000000, 0.0000000000000000, -0.0002157300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001154600000000 ] - [ 0.0001243100000000, 0.0000000000000000, -0.0002157300000000 ] - [ -0.0084016300000000, 0.0084016300000000, 0.0007485800000000 ] - [ 0.0000000000000000, 0.0001243100000000, -0.0002157300000000 ] - [ 0.0084016300000000, 0.0084016300000000, 0.0007485800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.6158856800000000 ] - [ -0.0000802600000000, 0.0000000000000000, -0.0062457800000000 ] - [ 0.0000802600000000, 0.0000000000000000, -0.0062457800000000 ] - [ 0.0000000000000000, -0.0000802600000000, -0.0062457800000000 ] - [ -0.0000124100000000, -0.0000124100000000, -0.0030981100000000 ] - [ 0.0000124100000000, -0.0000124100000000, -0.0030981100000000 ] - [ 0.0000000000000000, 0.0000802600000000, -0.0062457800000000 ] - [ -0.0000124100000000, 0.0000124100000000, -0.0030981100000000 ] - [ 0.0000124100000000, 0.0000124100000000, -0.0030981100000000 ] - [ 0.0000238200000000, 0.0000238200000000, 0.0105951400000000 ] - [ 0.0000000000000000, 0.0000028300000000, 0.0013301100000000 ] - [ -0.0000238200000000, 0.0000238200000000, 0.0105951400000000 ] - [ 0.0000028300000000, 0.0000000000000000, 0.0013301100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006166800000000 ] - [ -0.0000028300000000, 0.0000000000000000, 0.0013301100000000 ] - [ 0.0000238200000000, -0.0000238200000000, 0.0105951400000000 ] - [ 0.0000000000000000, -0.0000028300000000, 0.0013301100000000 ] - [ -0.0000238200000000, -0.0000238200000000, 0.0105951400000000 ]