# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a60518be-2ffc-4583-9c18-c6cbeb1cdf2f/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 NaLiS / P4/nmm (129) / materials id 8452](https://mdr.nims.go.jp/datasets/28e190fa-9866-459a-ab45-86caa130c54a) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.993168639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.993168639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.481132690000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649105360000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.350894640000000 ] mass: 22.989769 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.216391610000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.783608390000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.250427690426819, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.250427690426819, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154294017393432 ] # c*unit_cell: lattice: - [ 3.993168640000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.993168640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.481132690000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.649105360000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.350894640000000 ] mass: 22.989769 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.216391610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.783608390000000 ] mass: 32.065000 reduced_to: 6supercell: lattice: - [ 11.979505919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.979505919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.962265380000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Na # 37 coordinates: [ 0.166666666666667, 0.000000000000000, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.833333333333333, 0.000000000000000, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.166666666666667, 0.333333333333333, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.500000000000000, 0.333333333333333, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.833333333333333, 0.333333333333333, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.166666666666667, 0.666666666666667, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.666666666666667, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.833333333333333, 0.666666666666667, 0.324552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.824552680000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.175447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.675447320000000 ] mass: 22.989769 reduced_to: 55 - symbol: S # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.108195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.608195805000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.391804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.891804195000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.891804195000000 ] mass: 32.065000 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 0.904902360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.904902360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.673635200000000 ]- # 2 (Li) - [ 0.904902360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.904902360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.673635200000000 ]- # 3 (Na) - [ 1.109326690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.109326690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.204001890000000 ]- # 4 (Na) - [ 1.109326690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.109326690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.204001890000000 ]- # 5 (S) - [ -2.014229040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.014229040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.877637090000000 ]- # 6 (S) - [ -2.014229040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.014229040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.877637090000000 ]dielectric_constant: - [ 4.092660860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.092660860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.952609330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0373895000000000, 0.0000000000000000, 0.0003120000000000 ] - [ 0.0012896500000000, 0.0000000000000000, 0.0005636600000000 ] - [ 0.0012189500000000, 0.0000000000000000, -0.0005462300000000 ] - [ -0.0000372400000000, 0.0000328300000000, -0.0000096300000000 ] - [ 0.0001242100000000, 0.0001361500000000, -0.0000078300000000 ] - [ 0.0000522100000000, -0.0000632900000000, 0.0000070100000000 ] - [ -0.0000372400000000, -0.0000328300000000, -0.0000096300000000 ] - [ 0.0001242100000000, -0.0001361500000000, -0.0000078300000000 ] - [ 0.0000522100000000, 0.0000632900000000, 0.0000070100000000 ] - [ -0.0000207100000000, 0.0000000000000000, -0.0000001200000000 ] - [ 0.0000461300000000, 0.0000000000000000, -0.0000805100000000 ] - [ -0.0000231300000000, 0.0000000000000000, 0.0001049000000000 ] - [ 0.0000865100000000, 0.0000357900000000, -0.0000121600000000 ] - [ -0.0000099300000000, 0.0001195400000000, -0.0000569900000000 ] - [ -0.0000804500000000, -0.0000485500000000, 0.0000570800000000 ] - [ 0.0000865100000000, -0.0000357900000000, -0.0000121600000000 ] - [ -0.0000099300000000, -0.0001195400000000, -0.0000569900000000 ] - [ -0.0000804500000000, 0.0000485500000000, 0.0000570800000000 ] - [ 0.0021240200000000, 0.0040027900000000, -0.0006681700000000 ] - [ 0.0020758900000000, -0.0039857100000000, 0.0006630400000000 ] - [ 0.0003513600000000, 0.0000352800000000, 0.0000106700000000 ] - [ 0.0021240200000000, -0.0040027900000000, -0.0006681700000000 ] - [ 0.0020758900000000, 0.0039857100000000, 0.0006630400000000 ] - [ 0.0003513600000000, -0.0000352800000000, 0.0000106700000000 ] - [ -0.0000344900000000, 0.0000000000000000, -0.0002426500000000 ] - [ -0.0001049000000000, 0.0000000000000000, 0.0002205800000000 ] - [ 0.0001459400000000, 0.0000000000000000, -0.0000002200000000 ] - [ -0.0001046000000000, 0.0000894700000000, 0.0000312800000000 ] - [ -0.0001752700000000, -0.0000177200000000, -0.0000306700000000 ] - [ 0.0002852200000000, 0.0000339100000000, 0.0000118500000000 ] - [ -0.0001046000000000, -0.0000894700000000, 0.0000312800000000 ] - [ -0.0001752700000000, 0.0000177200000000, -0.0000306700000000 ] - [ 0.0002852200000000, -0.0000339100000000, 0.0000118500000000 ] - [ -0.0000224000000000, 0.0000000000000000, -0.0000166800000000 ] - [ -0.0000897900000000, 0.0000000000000000, -0.0000081700000000 ] - [ 0.0001200100000000, 0.0000000000000000, -0.0000007800000000 ] - [ -0.0000097200000000, -0.0000209100000000, -0.0003058600000000 ] - [ 0.0000113400000000, -0.0000456200000000, -0.0002199300000000 ] - [ 0.0000595400000000, -0.0000033300000000, -0.0003796300000000 ] - [ -0.0000097200000000, 0.0000209100000000, -0.0003058600000000 ] - [ 0.0000113400000000, 0.0000456200000000, -0.0002199300000000 ] - [ 0.0000595400000000, 0.0000033300000000, -0.0003796300000000 ] - [ -0.0000490500000000, 0.0000000000000000, -0.0003079600000000 ] - [ 0.0000064500000000, 0.0000000000000000, -0.0002685300000000 ] - [ 0.0000490400000000, 0.0000000000000000, -0.0003402700000000 ] - [ -0.0020808100000000, -0.0000150200000000, -0.0002947900000000 ] - [ 0.0008017200000000, -0.0006590200000000, -0.0004099700000000 ] - [ 0.0008486700000000, 0.0006138700000000, -0.0001921300000000 ] - [ -0.0020808100000000, 0.0000150200000000, -0.0002947900000000 ] - [ 0.0008017200000000, 0.0006590200000000, -0.0004099700000000 ] - [ 0.0008486700000000, -0.0006138700000000, -0.0001921300000000 ] - [ -0.0004018300000000, 0.0000000000000000, -0.0003074000000000 ] - [ 0.0001826200000000, 0.0000000000000000, -0.0003442900000000 ] - [ 0.0002240600000000, 0.0000000000000000, -0.0002649000000000 ] - [ 0.0018643700000000, 0.0000000000000000, -0.0033635100000000 ] - [ 0.0019150500000000, 0.0000000000000000, 0.0040178800000000 ] - [ 0.0002600500000000, 0.0000000000000000, 0.0003081200000000 ] - [ -0.0001798800000000, 0.0000180300000000, 0.0002360400000000 ] - [ -0.0001351400000000, -0.0000663100000000, 0.0003651400000000 ] - [ 0.0001848200000000, -0.0000200700000000, 0.0003049400000000 ] - [ -0.0001798800000000, -0.0000180300000000, 0.0002360400000000 ] - [ -0.0001351400000000, 0.0000663100000000, 0.0003651400000000 ] - [ 0.0001848200000000, 0.0000200700000000, 0.0003049400000000 ] - [ -0.0002422800000000, 0.0000000000000000, 0.0013976000000000 ] - [ -0.0001964000000000, 0.0000000000000000, -0.0007892400000000 ] - [ 0.0003535600000000, 0.0000000000000000, 0.0003083500000000 ] - [ -0.0000767400000000, -0.0001292800000000, 0.0004544000000000 ] - [ -0.0000270600000000, 0.0000810400000000, 0.0001465200000000 ] - [ 0.0001047100000000, -0.0000215800000000, 0.0003046200000000 ] - [ -0.0000767400000000, 0.0001292800000000, 0.0004544000000000 ] - [ -0.0000270600000000, -0.0000810400000000, 0.0001465200000000 ] - [ 0.0001047100000000, 0.0000215800000000, 0.0003046200000000 ] - [ 0.0042086500000000, 0.0000281300000000, 0.0017591500000000 ] - [ -0.0005543400000000, 0.0005049400000000, 0.0012522500000000 ] - [ -0.0005462800000000, -0.0005048300000000, 0.0023131900000000 ] - [ 0.0042086500000000, -0.0000281300000000, 0.0017591500000000 ] - [ -0.0005543400000000, -0.0005049400000000, 0.0012522500000000 ] - [ -0.0005462800000000, 0.0005048300000000, 0.0023131900000000 ] - [ 0.0000408300000000, 0.0000000000000000, 0.0017824600000000 ] - [ -0.0000903200000000, 0.0000000000000000, 0.0016910700000000 ] - [ -0.0000849600000000, 0.0000000000000000, 0.0018767400000000 ] - [ 0.0005218700000000, 0.0000026800000000, 0.0017835600000000 ] - [ -0.0002818200000000, 0.0002355200000000, 0.0022295000000000 ] - [ -0.0002784000000000, -0.0002425300000000, 0.0013382800000000 ] - [ 0.0005218700000000, -0.0000026800000000, 0.0017835600000000 ] - [ -0.0002818200000000, -0.0002355200000000, 0.0022295000000000 ] - [ -0.0002784000000000, 0.0002425300000000, 0.0013382800000000 ] - [ 0.0001017800000000, 0.0000000000000000, 0.0017850900000000 ] - [ -0.0000494300000000, 0.0000000000000000, 0.0018701500000000 ] - [ -0.0000449100000000, 0.0000000000000000, 0.0016950000000000 ] - [ 0.0001210800000000, 0.0000000000000000, -0.0017329400000000 ] - [ 0.0001184200000000, 0.0000000000000000, -0.0018315200000000 ] - [ -0.0002376000000000, 0.0000000000000000, -0.0017859700000000 ] - [ 0.0001030200000000, 0.0000070400000000, -0.0018552000000000 ] - [ 0.0001102600000000, -0.0000098000000000, -0.0017110600000000 ] - [ -0.0001735500000000, -0.0000020800000000, -0.0017831200000000 ] - [ 0.0001030200000000, -0.0000070400000000, -0.0018552000000000 ] - [ 0.0001102600000000, 0.0000098000000000, -0.0017110600000000 ] - [ -0.0001735500000000, 0.0000020800000000, -0.0017831200000000 ] - [ 0.0088221100000000, 0.0000000000000000, 0.0019221700000000 ] - [ 0.0092454300000000, 0.0000000000000000, -0.0058055600000000 ] - [ -0.0016310500000000, 0.0000000000000000, -0.0017803300000000 ] - [ 0.0001641400000000, 0.0006774800000000, -0.0016595300000000 ] - [ 0.0001687800000000, -0.0006848400000000, -0.0019072600000000 ] - [ -0.0003421000000000, -0.0000030600000000, -0.0017836000000000 ] - [ 0.0001641400000000, -0.0006774800000000, -0.0016595300000000 ] - [ 0.0001687800000000, 0.0006848400000000, -0.0019072600000000 ] - [ -0.0003421000000000, 0.0000030600000000, -0.0017836000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0334658700000000 ] - [ -0.0005070800000000, 0.0000000000000000, -0.0010688200000000 ] - [ 0.0005070800000000, 0.0000000000000000, -0.0010688200000000 ] - [ 0.0000000000000000, 0.0005780700000000, -0.0010904600000000 ] - [ 0.0000555800000000, 0.0000166400000000, -0.0000979000000000 ] - [ -0.0000555800000000, 0.0000166400000000, -0.0000979000000000 ] - [ 0.0000000000000000, -0.0005780700000000, -0.0010904600000000 ] - [ 0.0000555800000000, -0.0000166400000000, -0.0000979000000000 ] - [ -0.0000555800000000, -0.0000166400000000, -0.0000979000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002244500000000 ] - [ 0.0001379200000000, 0.0000000000000000, 0.0001332100000000 ] - [ -0.0001379200000000, 0.0000000000000000, 0.0001332100000000 ] - [ 0.0000000000000000, -0.0000684600000000, 0.0001091400000000 ] - [ 0.0001042200000000, -0.0000326300000000, 0.0000639900000000 ] - [ -0.0001042200000000, -0.0000326300000000, 0.0000639900000000 ] - [ 0.0000000000000000, 0.0000684600000000, 0.0001091400000000 ] - [ 0.0001042200000000, 0.0000326300000000, 0.0000639900000000 ] - [ -0.0001042200000000, 0.0000326300000000, 0.0000639900000000 ] - [ -0.0006103900000000, 0.0006977200000000, -0.0019053000000000 ] - [ 0.0006103900000000, 0.0006977200000000, -0.0019053000000000 ] - [ 0.0000000000000000, 0.0002542400000000, -0.0002650200000000 ] - [ -0.0006103900000000, -0.0006977200000000, -0.0019053000000000 ] - [ 0.0006103900000000, -0.0006977200000000, -0.0019053000000000 ] - [ 0.0000000000000000, -0.0002542400000000, -0.0002650200000000 ] - [ -0.0001842900000000, 0.0000000000000000, -0.0002854800000000 ] - [ 0.0001842900000000, 0.0000000000000000, -0.0002854800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001066000000000 ] - [ 0.0000778400000000, -0.0000074800000000, 0.0001749400000000 ] - [ -0.0000778400000000, -0.0000074800000000, 0.0001749400000000 ] - [ 0.0000000000000000, 0.0000273900000000, 0.0000762200000000 ] - [ 0.0000778400000000, 0.0000074800000000, 0.0001749400000000 ] - [ -0.0000778400000000, 0.0000074800000000, 0.0001749400000000 ] - [ 0.0000000000000000, -0.0000273900000000, 0.0000762200000000 ] - [ 0.0000415700000000, 0.0000000000000000, 0.0000522800000000 ] - [ -0.0000415700000000, 0.0000000000000000, 0.0000522800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000042100000000 ] - [ 0.0000000000000000, -0.0001505300000000, 0.0004891000000000 ] - [ 0.0001148000000000, -0.0000552600000000, -0.0002546400000000 ] - [ -0.0001148000000000, -0.0000552600000000, -0.0002546400000000 ] - [ 0.0000000000000000, 0.0001505300000000, 0.0004891000000000 ] - [ 0.0001148000000000, 0.0000552600000000, -0.0002546400000000 ] - [ -0.0001148000000000, 0.0000552600000000, -0.0002546400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000531900000000 ] - [ 0.0000583400000000, 0.0000000000000000, -0.0002865500000000 ] - [ -0.0000583400000000, 0.0000000000000000, -0.0002865500000000 ] - [ 0.0000000000000000, 0.0037516400000000, 0.0023456100000000 ] - [ -0.0003330900000000, 0.0006220800000000, -0.0000779900000000 ] - [ 0.0003330900000000, 0.0006220800000000, -0.0000779900000000 ] - [ 0.0000000000000000, -0.0037516400000000, 0.0023456100000000 ] - [ -0.0003330900000000, -0.0006220800000000, -0.0000779900000000 ] - [ 0.0003330900000000, -0.0006220800000000, -0.0000779900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003621400000000 ] - [ 0.0000011000000000, 0.0000000000000000, -0.0002642800000000 ] - [ -0.0000011000000000, 0.0000000000000000, -0.0002642800000000 ] - [ -0.0038427700000000, 0.0000000000000000, 0.0029697300000000 ] - [ 0.0038427700000000, 0.0000000000000000, 0.0029697300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002419000000000 ] - [ -0.0006686300000000, 0.0002853600000000, 0.0005123000000000 ] - [ 0.0006686300000000, 0.0002853600000000, 0.0005123000000000 ] - [ 0.0000000000000000, -0.0000422000000000, 0.0003347600000000 ] - [ -0.0006686300000000, -0.0002853600000000, 0.0005123000000000 ] - [ 0.0006686300000000, -0.0002853600000000, 0.0005123000000000 ] - [ 0.0000000000000000, 0.0000422000000000, 0.0003347600000000 ] - [ 0.0001044500000000, 0.0000000000000000, 0.0010851800000000 ] - [ -0.0001044500000000, 0.0000000000000000, 0.0010851800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005508000000000 ] - [ 0.0000059100000000, -0.0001638100000000, 0.0003334400000000 ] - [ -0.0000059100000000, -0.0001638100000000, 0.0003334400000000 ] - [ 0.0000000000000000, -0.0001004800000000, 0.0003108300000000 ] - [ 0.0000059100000000, 0.0001638100000000, 0.0003334400000000 ] - [ -0.0000059100000000, 0.0001638100000000, 0.0003334400000000 ] - [ 0.0000000000000000, 0.0001004800000000, 0.0003108300000000 ] - [ 0.0000000000000000, -0.0044975800000000, 0.0088042300000000 ] - [ -0.0004104100000000, -0.0002798600000000, 0.0024755000000000 ] - [ 0.0004104100000000, -0.0002798600000000, 0.0024755000000000 ] - [ 0.0000000000000000, 0.0044975800000000, 0.0088042300000000 ] - [ -0.0004104100000000, 0.0002798600000000, 0.0024755000000000 ] - [ 0.0004104100000000, 0.0002798600000000, 0.0024755000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021703900000000 ] - [ -0.0001694100000000, 0.0000000000000000, 0.0019246500000000 ] - [ 0.0001694100000000, 0.0000000000000000, 0.0019246500000000 ] - [ 0.0000000000000000, -0.0002333900000000, 0.0011738000000000 ] - [ 0.0000068600000000, -0.0001331700000000, 0.0014414300000000 ] - [ -0.0000068600000000, -0.0001331700000000, 0.0014414300000000 ] - [ 0.0000000000000000, 0.0002333900000000, 0.0011738000000000 ] - [ 0.0000068600000000, 0.0001331700000000, 0.0014414300000000 ] - [ -0.0000068600000000, 0.0001331700000000, 0.0014414300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016981200000000 ] - [ -0.0000642300000000, 0.0000000000000000, 0.0017407600000000 ] - [ 0.0000642300000000, 0.0000000000000000, 0.0017407600000000 ] - [ 0.0002218400000000, 0.0000000000000000, -0.0024266900000000 ] - [ -0.0002218400000000, 0.0000000000000000, -0.0024266900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018946100000000 ] - [ 0.0001318000000000, -0.0000112400000000, -0.0021515600000000 ] - [ -0.0001318000000000, -0.0000112400000000, -0.0021515600000000 ] - [ 0.0000000000000000, 0.0000617200000000, -0.0018563700000000 ] - [ 0.0001318000000000, 0.0000112400000000, -0.0021515600000000 ] - [ -0.0001318000000000, 0.0000112400000000, -0.0021515600000000 ] - [ 0.0000000000000000, -0.0000617200000000, -0.0018563700000000 ] - [ 0.0042998800000000, 0.0000000000000000, 0.0050948300000000 ] - [ -0.0042998800000000, 0.0000000000000000, 0.0050948300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014283000000000 ] - [ 0.0002743600000000, 0.0004006000000000, -0.0011209600000000 ] - [ -0.0002743600000000, 0.0004006000000000, -0.0011209600000000 ] - [ 0.0000000000000000, 0.0001665200000000, -0.0016725200000000 ] - [ 0.0002743600000000, -0.0004006000000000, -0.0011209600000000 ] - [ -0.0002743600000000, -0.0004006000000000, -0.0011209600000000 ] - [ 0.0000000000000000, -0.0001665200000000, -0.0016725200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001057400000000, 0.0000663600000000, 0.0000003300000000 ] - [ 0.0000096900000000, 0.0001772600000000, -0.0001166800000000 ] - [ -0.0000578900000000, -0.0000330800000000, 0.0001381800000000 ] - [ 0.0000669800000000, 0.0000000000000000, -0.0000228600000000 ] - [ 0.0000055400000000, 0.0000000000000000, -0.0000797200000000 ] - [ -0.0000692400000000, 0.0000000000000000, 0.0000553700000000 ] - [ 0.0001057400000000, -0.0000663600000000, 0.0000003300000000 ] - [ 0.0000096900000000, -0.0001772600000000, -0.0001166800000000 ] - [ -0.0000578900000000, 0.0000330800000000, 0.0001381800000000 ] - [ -0.0019645400000000, 0.0000602000000000, -0.0000085800000000 ] - [ 0.0007997400000000, 0.0000300700000000, 0.0003331500000000 ] - [ 0.0007306200000000, 0.0001153700000000, -0.0003098800000000 ] - [ -0.0002866100000000, 0.0000000000000000, -0.0000242900000000 ] - [ 0.0001814900000000, 0.0000000000000000, -0.0000207300000000 ] - [ 0.0001063000000000, 0.0000000000000000, -0.0000029200000000 ] - [ -0.0019645400000000, -0.0000602000000000, -0.0000085800000000 ] - [ 0.0007997400000000, -0.0000300700000000, 0.0003331500000000 ] - [ 0.0007306200000000, -0.0001153700000000, -0.0003098800000000 ] - [ -0.0002385400000000, 0.0000000000000000, 0.0001273800000000 ] - [ -0.0003190800000000, 0.0000000000000000, -0.0001041600000000 ] - [ 0.0004693700000000, 0.0000000000000000, 0.0000228100000000 ] - [ -0.0000768400000000, -0.0000929400000000, 0.0000064600000000 ] - [ -0.0001464900000000, -0.0000503900000000, -0.0000305000000000 ] - [ 0.0002206400000000, -0.0000680400000000, -0.0000004300000000 ] - [ -0.0000768400000000, 0.0000929400000000, 0.0000064600000000 ] - [ -0.0001464900000000, 0.0000503900000000, -0.0000305000000000 ] - [ 0.0002206400000000, 0.0000680400000000, -0.0000004300000000 ] - [ 0.0018631300000000, 0.0000000000000000, -0.0037778100000000 ] - [ 0.0017972700000000, 0.0000000000000000, 0.0038392800000000 ] - [ 0.0003753300000000, 0.0000000000000000, 0.0000234300000000 ] - [ -0.0001843900000000, -0.0007080100000000, -0.0006685500000000 ] - [ -0.0002495400000000, 0.0005646900000000, 0.0006449600000000 ] - [ 0.0003003600000000, -0.0000677600000000, 0.0000000500000000 ] - [ -0.0001843900000000, 0.0007080100000000, -0.0006685500000000 ] - [ -0.0002495400000000, -0.0005646900000000, 0.0006449600000000 ] - [ 0.0003003600000000, 0.0000677600000000, 0.0000000500000000 ] - [ -0.0182569400000000, 0.0000000000000000, -0.0003962300000000 ] - [ 0.0019486600000000, 0.0000000000000000, -0.0002700200000000 ] - [ 0.0019853300000000, 0.0000000000000000, -0.0003209500000000 ] - [ -0.0012366900000000, 0.0000405400000000, -0.0003090900000000 ] - [ 0.0005862600000000, 0.0003835100000000, -0.0004687300000000 ] - [ 0.0006281700000000, -0.0002862200000000, -0.0001412700000000 ] - [ -0.0012366900000000, -0.0000405400000000, -0.0003090900000000 ] - [ 0.0005862600000000, -0.0003835100000000, -0.0004687300000000 ] - [ 0.0006281700000000, 0.0002862200000000, -0.0001412700000000 ] - [ -0.0000532600000000, 0.0000000000000000, -0.0003022100000000 ] - [ 0.0000100700000000, 0.0000000000000000, -0.0002332400000000 ] - [ 0.0000656900000000, 0.0000000000000000, -0.0003615000000000 ] - [ -0.0000799800000000, 0.0000418600000000, -0.0003077100000000 ] - [ 0.0000162000000000, 0.0000457000000000, -0.0002309000000000 ] - [ 0.0000586600000000, 0.0000511100000000, -0.0003806400000000 ] - [ -0.0000799800000000, -0.0000418600000000, -0.0003077100000000 ] - [ 0.0000162000000000, -0.0000457000000000, -0.0002309000000000 ] - [ 0.0000586600000000, -0.0000511100000000, -0.0003806400000000 ] - [ 0.0007651800000000, -0.0017050100000000, 0.0023411700000000 ] - [ 0.0008031800000000, 0.0016225500000000, -0.0017432800000000 ] - [ 0.0002975500000000, -0.0000414100000000, 0.0003083200000000 ] - [ -0.0000929500000000, 0.0000000000000000, 0.0004790800000000 ] - [ -0.0000394100000000, 0.0000000000000000, 0.0001140600000000 ] - [ 0.0001280800000000, 0.0000000000000000, 0.0003031600000000 ] - [ 0.0007651800000000, 0.0017050100000000, 0.0023411700000000 ] - [ 0.0008031800000000, -0.0016225500000000, -0.0017432800000000 ] - [ 0.0002975500000000, 0.0000414100000000, 0.0003083200000000 ] - [ -0.0001582000000000, -0.0000522100000000, -0.0000644700000000 ] - [ -0.0001160300000000, -0.0000448000000000, 0.0006763700000000 ] - [ 0.0002630300000000, -0.0000419100000000, 0.0003080500000000 ] - [ -0.0001460300000000, 0.0000000000000000, 0.0001949700000000 ] - [ -0.0000898600000000, 0.0000000000000000, 0.0003985800000000 ] - [ 0.0002369900000000, 0.0000000000000000, 0.0003030300000000 ] - [ -0.0001582000000000, 0.0000522100000000, -0.0000644700000000 ] - [ -0.0001160300000000, 0.0000448000000000, 0.0006763700000000 ] - [ 0.0002630300000000, 0.0000419100000000, 0.0003080500000000 ] - [ 0.0019241400000000, 0.0000000000000000, 0.0018007300000000 ] - [ -0.0006365700000000, 0.0000000000000000, 0.0025530700000000 ] - [ -0.0006318200000000, 0.0000000000000000, 0.0010216300000000 ] - [ 0.0003984500000000, 0.0000052900000000, 0.0017840200000000 ] - [ -0.0001936200000000, -0.0001346400000000, 0.0020555800000000 ] - [ -0.0001878500000000, 0.0001422700000000, 0.0015134400000000 ] - [ 0.0003984500000000, -0.0000052900000000, 0.0017840200000000 ] - [ -0.0001936200000000, 0.0001346400000000, 0.0020555800000000 ] - [ -0.0001878500000000, -0.0001422700000000, 0.0015134400000000 ] - [ 0.0014862800000000, 0.0000000000000000, 0.0017870800000000 ] - [ -0.0006167800000000, 0.0000000000000000, 0.0011531100000000 ] - [ -0.0006189100000000, 0.0000000000000000, 0.0024119500000000 ] - [ 0.0007794400000000, 0.0000039400000000, 0.0017823300000000 ] - [ -0.0004197200000000, -0.0002511200000000, 0.0013393800000000 ] - [ -0.0004170900000000, 0.0002581900000000, 0.0022314000000000 ] - [ 0.0007794400000000, -0.0000039400000000, 0.0017823300000000 ] - [ -0.0004197200000000, 0.0002511200000000, 0.0013393800000000 ] - [ -0.0004170900000000, -0.0002581900000000, 0.0022314000000000 ] - [ 0.0021791300000000, -0.0001845700000000, -0.0016096800000000 ] - [ 0.0022713200000000, 0.0002649800000000, -0.0019180400000000 ] - [ -0.0010984700000000, -0.0000072900000000, -0.0017836200000000 ] - [ 0.0002392500000000, 0.0000000000000000, -0.0016795200000000 ] - [ 0.0002384100000000, 0.0000000000000000, -0.0018889400000000 ] - [ -0.0004224000000000, 0.0000000000000000, -0.0017852900000000 ] - [ 0.0021791300000000, 0.0001845700000000, -0.0016096800000000 ] - [ 0.0022713200000000, -0.0002649800000000, -0.0019180400000000 ] - [ -0.0010984700000000, 0.0000072900000000, -0.0017836200000000 ] - [ 0.0001719400000000, -0.0000333000000000, -0.0017528800000000 ] - [ 0.0001786400000000, 0.0000270700000000, -0.0018170200000000 ] - [ -0.0002805600000000, -0.0000067000000000, -0.0017837100000000 ] - [ 0.0001049400000000, 0.0000000000000000, -0.0017747700000000 ] - [ 0.0001096100000000, 0.0000000000000000, -0.0017937900000000 ] - [ -0.0002165300000000, 0.0000000000000000, -0.0017848300000000 ] - [ 0.0001719400000000, 0.0000333000000000, -0.0017528800000000 ] - [ 0.0001786400000000, -0.0000270700000000, -0.0018170200000000 ] - [ -0.0002805600000000, 0.0000067000000000, -0.0017837100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0010804000000000, 0.0007897400000000 ] - [ -0.0000929200000000, -0.0001395300000000, 0.0000409200000000 ] - [ 0.0000929200000000, -0.0001395300000000, 0.0000409200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002478900000000 ] - [ -0.0000489100000000, 0.0000000000000000, 0.0000081100000000 ] - [ 0.0000489100000000, 0.0000000000000000, 0.0000081100000000 ] - [ 0.0000000000000000, 0.0010804000000000, 0.0007897400000000 ] - [ -0.0000929200000000, 0.0001395300000000, 0.0000409200000000 ] - [ 0.0000929200000000, 0.0001395300000000, 0.0000409200000000 ] - [ 0.0000000000000000, 0.0037309300000000, 0.0026775200000000 ] - [ 0.0000935300000000, 0.0000803200000000, 0.0002178700000000 ] - [ -0.0000935300000000, 0.0000803200000000, 0.0002178700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000581800000000 ] - [ 0.0000262800000000, 0.0000000000000000, 0.0000298400000000 ] - [ -0.0000262800000000, 0.0000000000000000, 0.0000298400000000 ] - [ 0.0000000000000000, -0.0037309300000000, 0.0026775200000000 ] - [ 0.0000935300000000, -0.0000803200000000, 0.0002178700000000 ] - [ -0.0000935300000000, -0.0000803200000000, 0.0002178700000000 ] - [ 0.0010804000000000, 0.0000000000000000, 0.0007897400000000 ] - [ -0.0010804000000000, 0.0000000000000000, 0.0007897400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002478900000000 ] - [ 0.0001395300000000, -0.0000929200000000, 0.0000409200000000 ] - [ -0.0001395300000000, -0.0000929200000000, 0.0000409200000000 ] - [ 0.0000000000000000, -0.0000489100000000, 0.0000081100000000 ] - [ 0.0001395300000000, 0.0000929200000000, 0.0000409200000000 ] - [ -0.0001395300000000, 0.0000929200000000, 0.0000409200000000 ] - [ 0.0000000000000000, 0.0000489100000000, 0.0000081100000000 ] - [ -0.0037309300000000, 0.0000000000000000, 0.0026775200000000 ] - [ 0.0037309300000000, 0.0000000000000000, 0.0026775200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000581800000000 ] - [ -0.0000803200000000, 0.0000935300000000, 0.0002178700000000 ] - [ 0.0000803200000000, 0.0000935300000000, 0.0002178700000000 ] - [ 0.0000000000000000, 0.0000262800000000, 0.0000298400000000 ] - [ -0.0000803200000000, -0.0000935300000000, 0.0002178700000000 ] - [ 0.0000803200000000, -0.0000935300000000, 0.0002178700000000 ] - [ 0.0000000000000000, -0.0000262800000000, 0.0000298400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0274469700000000 ] - [ -0.0000139800000000, 0.0000000000000000, -0.0008560600000000 ] - [ 0.0000139800000000, 0.0000000000000000, -0.0008560600000000 ] - [ 0.0000000000000000, -0.0000139800000000, -0.0008560600000000 ] - [ 0.0001795700000000, 0.0001795700000000, -0.0005076500000000 ] - [ -0.0001795700000000, 0.0001795700000000, -0.0005076500000000 ] - [ 0.0000000000000000, 0.0000139800000000, -0.0008560600000000 ] - [ 0.0001795700000000, -0.0001795700000000, -0.0005076500000000 ] - [ -0.0001795700000000, -0.0001795700000000, -0.0005076500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010811000000000 ] - [ -0.0000502200000000, 0.0000000000000000, 0.0000087500000000 ] - [ 0.0000502200000000, 0.0000000000000000, 0.0000087500000000 ] - [ 0.0000000000000000, -0.0000502200000000, 0.0000087500000000 ] - [ -0.0000580400000000, -0.0000580400000000, -0.0001688000000000 ] - [ 0.0000580400000000, -0.0000580400000000, -0.0001688000000000 ] - [ 0.0000000000000000, 0.0000502200000000, 0.0000087500000000 ] - [ -0.0000580400000000, 0.0000580400000000, -0.0001688000000000 ] - [ 0.0000580400000000, 0.0000580400000000, -0.0001688000000000 ] - [ 0.0020515700000000, -0.0020515700000000, 0.0007055000000000 ] - [ -0.0020515700000000, -0.0020515700000000, 0.0007055000000000 ] - [ 0.0000000000000000, -0.0001950700000000, 0.0000445900000000 ] - [ 0.0001950700000000, 0.0000000000000000, 0.0000445900000000 ] - [ -0.0001950700000000, 0.0000000000000000, 0.0000445900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001711100000000 ] - [ 0.0020515700000000, 0.0020515700000000, 0.0007055000000000 ] - [ -0.0020515700000000, 0.0020515700000000, 0.0007055000000000 ] - [ 0.0000000000000000, 0.0001950700000000, 0.0000445900000000 ] - [ -0.0003561000000000, 0.0003561000000000, 0.0006644600000000 ] - [ 0.0003561000000000, 0.0003561000000000, 0.0006644600000000 ] - [ 0.0000000000000000, 0.0000886800000000, 0.0004895200000000 ] - [ -0.0000886800000000, 0.0000000000000000, 0.0004895200000000 ] - [ 0.0000886800000000, 0.0000000000000000, 0.0004895200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004103800000000 ] - [ -0.0003561000000000, -0.0003561000000000, 0.0006644600000000 ] - [ 0.0003561000000000, -0.0003561000000000, 0.0006644600000000 ] - [ 0.0000000000000000, -0.0000886800000000, 0.0004895200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0103203300000000 ] - [ 0.0007861200000000, 0.0000000000000000, 0.0017732300000000 ] - [ -0.0007861200000000, 0.0000000000000000, 0.0017732300000000 ] - [ 0.0000000000000000, 0.0007861200000000, 0.0017732300000000 ] - [ 0.0001026800000000, 0.0001026800000000, 0.0019987500000000 ] - [ -0.0001026800000000, 0.0001026800000000, 0.0019987500000000 ] - [ 0.0000000000000000, -0.0007861200000000, 0.0017732300000000 ] - [ 0.0001026800000000, -0.0001026800000000, 0.0019987500000000 ] - [ -0.0001026800000000, -0.0001026800000000, 0.0019987500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020778800000000 ] - [ -0.0003946400000000, 0.0000000000000000, 0.0014467200000000 ] - [ 0.0003946400000000, 0.0000000000000000, 0.0014467200000000 ] - [ 0.0000000000000000, -0.0003946400000000, 0.0014467200000000 ] - [ -0.0000494300000000, -0.0000494300000000, 0.0015437700000000 ] - [ 0.0000494300000000, -0.0000494300000000, 0.0015437700000000 ] - [ 0.0000000000000000, 0.0003946400000000, 0.0014467200000000 ] - [ -0.0000494300000000, 0.0000494300000000, 0.0015437700000000 ] - [ 0.0000494300000000, 0.0000494300000000, 0.0015437700000000 ] - [ -0.0001255700000000, 0.0001255700000000, 0.0004723200000000 ] - [ 0.0001255700000000, 0.0001255700000000, 0.0004723200000000 ] - [ 0.0000000000000000, 0.0000098700000000, -0.0016395600000000 ] - [ -0.0000098700000000, 0.0000000000000000, -0.0016395600000000 ] - [ 0.0000098700000000, 0.0000000000000000, -0.0016395600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017082900000000 ] - [ -0.0001255700000000, -0.0001255700000000, 0.0004723200000000 ] - [ 0.0001255700000000, -0.0001255700000000, 0.0004723200000000 ] - [ 0.0000000000000000, -0.0000098700000000, -0.0016395600000000 ] - [ -0.0003502600000000, 0.0003502600000000, -0.0027472800000000 ] - [ 0.0003502600000000, 0.0003502600000000, -0.0027472800000000 ] - [ 0.0000000000000000, 0.0000952700000000, -0.0020597100000000 ] - [ -0.0000952700000000, 0.0000000000000000, -0.0020597100000000 ] - [ 0.0000952700000000, 0.0000000000000000, -0.0020597100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018945800000000 ] - [ -0.0003502600000000, -0.0003502600000000, -0.0027472800000000 ] - [ 0.0003502600000000, -0.0003502600000000, -0.0027472800000000 ] - [ 0.0000000000000000, -0.0000952700000000, -0.0020597100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0011098800000000, -0.0007835400000000 ] - [ 0.0000567300000000, 0.0001776200000000, -0.0000402400000000 ] - [ -0.0000567300000000, 0.0001776200000000, -0.0000402400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002494700000000 ] - [ 0.0000176800000000, 0.0000000000000000, -0.0000188500000000 ] - [ -0.0000176800000000, 0.0000000000000000, -0.0000188500000000 ] - [ 0.0000000000000000, -0.0011098800000000, -0.0007835400000000 ] - [ 0.0000567300000000, -0.0001776200000000, -0.0000402400000000 ] - [ -0.0000567300000000, -0.0001776200000000, -0.0000402400000000 ] - [ 0.0000000000000000, -0.0036463100000000, -0.0026432900000000 ] - [ -0.0001329900000000, -0.0000407300000000, -0.0002201300000000 ] - [ 0.0001329900000000, -0.0000407300000000, -0.0002201300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000571300000000 ] - [ -0.0000584100000000, 0.0000000000000000, -0.0000424300000000 ] - [ 0.0000584100000000, 0.0000000000000000, -0.0000424300000000 ] - [ 0.0000000000000000, 0.0036463100000000, -0.0026432900000000 ] - [ -0.0001329900000000, 0.0000407300000000, -0.0002201300000000 ] - [ 0.0001329900000000, 0.0000407300000000, -0.0002201300000000 ] - [ -0.0011098800000000, 0.0000000000000000, -0.0007835400000000 ] - [ 0.0011098800000000, 0.0000000000000000, -0.0007835400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002494700000000 ] - [ -0.0001776200000000, 0.0000567300000000, -0.0000402400000000 ] - [ 0.0001776200000000, 0.0000567300000000, -0.0000402400000000 ] - [ 0.0000000000000000, 0.0000176800000000, -0.0000188500000000 ] - [ -0.0001776200000000, -0.0000567300000000, -0.0000402400000000 ] - [ 0.0001776200000000, -0.0000567300000000, -0.0000402400000000 ] - [ 0.0000000000000000, -0.0000176800000000, -0.0000188500000000 ] - [ 0.0036463100000000, 0.0000000000000000, -0.0026432900000000 ] - [ -0.0036463100000000, 0.0000000000000000, -0.0026432900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000571300000000 ] - [ 0.0000407300000000, -0.0001329900000000, -0.0002201300000000 ] - [ -0.0000407300000000, -0.0001329900000000, -0.0002201300000000 ] - [ 0.0000000000000000, -0.0000584100000000, -0.0000424300000000 ] - [ 0.0000407300000000, 0.0001329900000000, -0.0002201300000000 ] - [ -0.0000407300000000, 0.0001329900000000, -0.0002201300000000 ] - [ 0.0000000000000000, 0.0000584100000000, -0.0000424300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0272691600000000 ] - [ 0.0000243900000000, 0.0000000000000000, 0.0002521200000000 ] - [ -0.0000243900000000, 0.0000000000000000, 0.0002521200000000 ] - [ 0.0000000000000000, 0.0000243900000000, 0.0002521200000000 ] - [ -0.0001530400000000, -0.0001530400000000, -0.0001019600000000 ] - [ 0.0001530400000000, -0.0001530400000000, -0.0001019600000000 ] - [ 0.0000000000000000, -0.0000243900000000, 0.0002521200000000 ] - [ -0.0001530400000000, 0.0001530400000000, -0.0001019600000000 ] - [ 0.0001530400000000, 0.0001530400000000, -0.0001019600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016799500000000 ] - [ 0.0000661600000000, 0.0000000000000000, -0.0006149000000000 ] - [ -0.0000661600000000, 0.0000000000000000, -0.0006149000000000 ] - [ 0.0000000000000000, 0.0000661600000000, -0.0006149000000000 ] - [ 0.0000864300000000, 0.0000864300000000, -0.0004433600000000 ] - [ -0.0000864300000000, 0.0000864300000000, -0.0004433600000000 ] - [ 0.0000000000000000, -0.0000661600000000, -0.0006149000000000 ] - [ 0.0000864300000000, -0.0000864300000000, -0.0004433600000000 ] - [ -0.0000864300000000, -0.0000864300000000, -0.0004433600000000 ] - [ -0.0020371500000000, 0.0020371500000000, -0.0000911400000000 ] - [ 0.0020371500000000, 0.0020371500000000, -0.0000911400000000 ] - [ 0.0000000000000000, 0.0001817200000000, 0.0005636200000000 ] - [ -0.0001817200000000, 0.0000000000000000, 0.0005636200000000 ] - [ 0.0001817200000000, 0.0000000000000000, 0.0005636200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004369300000000 ] - [ -0.0020371500000000, -0.0020371500000000, -0.0000911400000000 ] - [ 0.0020371500000000, -0.0020371500000000, -0.0000911400000000 ] - [ 0.0000000000000000, -0.0001817200000000, 0.0005636200000000 ] - [ 0.0003797000000000, -0.0003797000000000, -0.0000542500000000 ] - [ -0.0003797000000000, -0.0003797000000000, -0.0000542500000000 ] - [ 0.0000000000000000, -0.0001023000000000, 0.0001168900000000 ] - [ 0.0001023000000000, 0.0000000000000000, 0.0001168900000000 ] - [ -0.0001023000000000, 0.0000000000000000, 0.0001168900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001969200000000 ] - [ 0.0003797000000000, 0.0003797000000000, -0.0000542500000000 ] - [ -0.0003797000000000, 0.0003797000000000, -0.0000542500000000 ] - [ 0.0000000000000000, 0.0001023000000000, 0.0001168900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0073172100000000 ] - [ -0.0007912600000000, 0.0000000000000000, 0.0018063500000000 ] - [ 0.0007912600000000, 0.0000000000000000, 0.0018063500000000 ] - [ 0.0000000000000000, -0.0007912600000000, 0.0018063500000000 ] - [ -0.0001009600000000, -0.0001009600000000, 0.0015808000000000 ] - [ 0.0001009600000000, -0.0001009600000000, 0.0015808000000000 ] - [ 0.0000000000000000, 0.0007912600000000, 0.0018063500000000 ] - [ -0.0001009600000000, 0.0001009600000000, 0.0015808000000000 ] - [ 0.0001009600000000, 0.0001009600000000, 0.0015808000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0056285900000000 ] - [ 0.0003882400000000, 0.0000000000000000, 0.0021354600000000 ] - [ -0.0003882400000000, 0.0000000000000000, 0.0021354600000000 ] - [ 0.0000000000000000, 0.0003882400000000, 0.0021354600000000 ] - [ 0.0000481700000000, 0.0000481700000000, 0.0020373300000000 ] - [ -0.0000481700000000, 0.0000481700000000, 0.0020373300000000 ] - [ 0.0000000000000000, -0.0003882400000000, 0.0021354600000000 ] - [ 0.0000481700000000, -0.0000481700000000, 0.0020373300000000 ] - [ -0.0000481700000000, -0.0000481700000000, 0.0020373300000000 ] - [ 0.0001161700000000, -0.0001161700000000, -0.0040404100000000 ] - [ -0.0001161700000000, -0.0001161700000000, -0.0040404100000000 ] - [ 0.0000000000000000, -0.0000101900000000, -0.0019393900000000 ] - [ 0.0000101900000000, 0.0000000000000000, -0.0019393900000000 ] - [ -0.0000101900000000, 0.0000000000000000, -0.0019393900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018738700000000 ] - [ 0.0001161700000000, 0.0001161700000000, -0.0040404100000000 ] - [ -0.0001161700000000, 0.0001161700000000, -0.0040404100000000 ] - [ 0.0000000000000000, 0.0000101900000000, -0.0019393900000000 ] - [ 0.0003578200000000, -0.0003578200000000, -0.0008270300000000 ] - [ -0.0003578200000000, -0.0003578200000000, -0.0008270300000000 ] - [ 0.0000000000000000, -0.0000983200000000, -0.0015194300000000 ] - [ 0.0000983200000000, 0.0000000000000000, -0.0015194300000000 ] - [ -0.0000983200000000, 0.0000000000000000, -0.0015194300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016833000000000 ] - [ 0.0003578200000000, 0.0003578200000000, -0.0008270300000000 ] - [ -0.0003578200000000, 0.0003578200000000, -0.0008270300000000 ] - [ 0.0000000000000000, 0.0000983200000000, -0.0015194300000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0042795700000000, 0.0000483700000000, 0.0000144500000000 ] - [ -0.0005512600000000, -0.0006090100000000, 0.0004319800000000 ] - [ -0.0006221800000000, 0.0007445700000000, -0.0004043400000000 ] - [ 0.0001210600000000, 0.0000000000000000, -0.0000269700000000 ] - [ -0.0000921400000000, 0.0000000000000000, 0.0001693000000000 ] - [ -0.0001645200000000, 0.0000000000000000, -0.0001916100000000 ] - [ 0.0042795700000000, -0.0000483700000000, 0.0000144500000000 ] - [ -0.0005512600000000, 0.0006090100000000, 0.0004319800000000 ] - [ -0.0006221800000000, -0.0007445700000000, -0.0004043400000000 ] - [ 0.0005939400000000, 0.0000678800000000, 0.0000001200000000 ] - [ -0.0002823800000000, 0.0000682500000000, 0.0000174800000000 ] - [ -0.0003528400000000, 0.0000737200000000, 0.0000066800000000 ] - [ 0.0001835900000000, 0.0000000000000000, -0.0000222900000000 ] - [ -0.0000499200000000, 0.0000000000000000, 0.0000679600000000 ] - [ -0.0001292600000000, 0.0000000000000000, -0.0000892900000000 ] - [ 0.0005939400000000, -0.0000678800000000, 0.0000001200000000 ] - [ -0.0002823800000000, -0.0000682500000000, 0.0000174800000000 ] - [ -0.0003528400000000, -0.0000737200000000, 0.0000066800000000 ] - [ 0.0088254500000000, 0.0000000000000000, 0.0042318000000000 ] - [ 0.0091623900000000, 0.0000000000000000, -0.0045470900000000 ] - [ -0.0015502300000000, 0.0000000000000000, 0.0000254700000000 ] - [ 0.0001622400000000, 0.0004269700000000, 0.0002537700000000 ] - [ 0.0000983700000000, -0.0005712400000000, -0.0002765800000000 ] - [ -0.0002732500000000, -0.0000672700000000, -0.0000011900000000 ] - [ 0.0001622400000000, -0.0004269700000000, 0.0002537700000000 ] - [ 0.0000983700000000, 0.0005712400000000, -0.0002765800000000 ] - [ -0.0002732500000000, 0.0000672700000000, -0.0000011900000000 ] - [ 0.0001196300000000, 0.0000000000000000, 0.0002283900000000 ] - [ 0.0000440400000000, 0.0000000000000000, -0.0002056700000000 ] - [ -0.0001627200000000, 0.0000000000000000, 0.0000234400000000 ] - [ 0.0001038300000000, 0.0001690800000000, 0.0001085300000000 ] - [ 0.0000339500000000, -0.0003106700000000, -0.0001333100000000 ] - [ -0.0001004100000000, -0.0000694200000000, 0.0000003900000000 ] - [ 0.0001038300000000, -0.0001690800000000, 0.0001085300000000 ] - [ 0.0000339500000000, 0.0003106700000000, -0.0001333100000000 ] - [ -0.0001004100000000, 0.0000694200000000, 0.0000003900000000 ] - [ 0.0018716700000000, 0.0000000000000000, -0.0003201000000000 ] - [ -0.0006354600000000, 0.0000000000000000, -0.0010818400000000 ] - [ -0.0005788500000000, 0.0000000000000000, 0.0004880000000000 ] - [ 0.0003638900000000, 0.0000425200000000, -0.0003042600000000 ] - [ -0.0001934300000000, -0.0000835700000000, -0.0004034100000000 ] - [ -0.0001518400000000, 0.0001798400000000, -0.0002038500000000 ] - [ 0.0003638900000000, -0.0000425200000000, -0.0003042600000000 ] - [ -0.0001934300000000, 0.0000835700000000, -0.0004034100000000 ] - [ -0.0001518400000000, -0.0001798400000000, -0.0002038500000000 ] - [ 0.0014349500000000, 0.0000000000000000, -0.0003071500000000 ] - [ -0.0006173100000000, 0.0000000000000000, 0.0001032600000000 ] - [ -0.0005657000000000, 0.0000000000000000, -0.0006906200000000 ] - [ 0.0007435900000000, 0.0000416200000000, -0.0003076400000000 ] - [ -0.0004197300000000, -0.0001987000000000, -0.0002533400000000 ] - [ -0.0003803100000000, 0.0002963200000000, -0.0003538600000000 ] - [ 0.0007435900000000, -0.0000416200000000, -0.0003076400000000 ] - [ -0.0004197300000000, 0.0001987000000000, -0.0002533400000000 ] - [ -0.0003803100000000, -0.0002963200000000, -0.0003538600000000 ] - [ 0.0021814600000000, -0.0002325900000000, 0.0002004600000000 ] - [ 0.0023098700000000, 0.0002325500000000, 0.0004476200000000 ] - [ -0.0011377100000000, -0.0000453700000000, 0.0003051900000000 ] - [ 0.0002355200000000, 0.0000000000000000, 0.0002807200000000 ] - [ 0.0002973600000000, 0.0000000000000000, 0.0003111900000000 ] - [ -0.0004762100000000, 0.0000000000000000, 0.0003005500000000 ] - [ 0.0021814600000000, 0.0002325900000000, 0.0002004600000000 ] - [ 0.0023098700000000, -0.0002325500000000, 0.0004476200000000 ] - [ -0.0011377100000000, 0.0000453700000000, 0.0003051900000000 ] - [ 0.0001741600000000, -0.0000876200000000, -0.0000560000000000 ] - [ 0.0002157500000000, -0.0000098300000000, 0.0006614600000000 ] - [ -0.0003182600000000, -0.0000421900000000, 0.0003066400000000 ] - [ 0.0001065900000000, 0.0000000000000000, 0.0001914200000000 ] - [ 0.0001607500000000, 0.0000000000000000, 0.0003984800000000 ] - [ -0.0002681900000000, 0.0000000000000000, 0.0003011200000000 ] - [ 0.0001741600000000, 0.0000876200000000, -0.0000560000000000 ] - [ 0.0002157500000000, 0.0000098300000000, 0.0006614600000000 ] - [ -0.0003182600000000, 0.0000421900000000, 0.0003066400000000 ] - [ -0.0488972100000000, 0.0000000000000000, 0.0020577000000000 ] - [ 0.0070955900000000, 0.0000000000000000, 0.0011119300000000 ] - [ 0.0070525600000000, 0.0000000000000000, 0.0024762100000000 ] - [ -0.0015726600000000, -0.0000086500000000, 0.0017982300000000 ] - [ 0.0004177200000000, 0.0005760200000000, 0.0018066400000000 ] - [ 0.0004292800000000, -0.0005610800000000, 0.0017898100000000 ] - [ -0.0015726600000000, 0.0000086500000000, 0.0017982300000000 ] - [ 0.0004177200000000, -0.0005760200000000, 0.0018066400000000 ] - [ 0.0004292800000000, 0.0005610800000000, 0.0017898100000000 ] - [ -0.0006965700000000, 0.0000000000000000, 0.0018002500000000 ] - [ 0.0003752900000000, 0.0000000000000000, 0.0016871000000000 ] - [ 0.0003769700000000, 0.0000000000000000, 0.0019073000000000 ] - [ -0.0005287000000000, 0.0000059300000000, 0.0017993000000000 ] - [ 0.0002957300000000, 0.0001730300000000, 0.0017114500000000 ] - [ 0.0002952000000000, -0.0001672500000000, 0.0018830500000000 ] - [ -0.0005287000000000, -0.0000059300000000, 0.0017993000000000 ] - [ 0.0002957300000000, -0.0001730300000000, 0.0017114500000000 ] - [ 0.0002952000000000, 0.0001672500000000, 0.0018830500000000 ] - [ -0.0000612700000000, -0.0006177000000000, -0.0029916600000000 ] - [ -0.0000582100000000, 0.0006103400000000, -0.0006051800000000 ] - [ 0.0006110700000000, -0.0000024000000000, -0.0017938600000000 ] - [ -0.0001523200000000, 0.0000000000000000, -0.0018418700000000 ] - [ -0.0001542900000000, 0.0000000000000000, -0.0017576700000000 ] - [ 0.0003045700000000, 0.0000000000000000, -0.0017968100000000 ] - [ -0.0000612700000000, 0.0006177000000000, -0.0029916600000000 ] - [ -0.0000582100000000, -0.0006103400000000, -0.0006051800000000 ] - [ 0.0006110700000000, 0.0000024000000000, -0.0017938600000000 ] - [ 0.0006062400000000, -0.0019944000000000, 0.0009745000000000 ] - [ 0.0005944800000000, 0.0019847800000000, -0.0045705400000000 ] - [ 0.0012396800000000, -0.0000053300000000, -0.0018023800000000 ] - [ -0.0002523300000000, 0.0000000000000000, -0.0019222700000000 ] - [ -0.0002441400000000, 0.0000000000000000, -0.0016730800000000 ] - [ 0.0004283200000000, 0.0000000000000000, -0.0017999900000000 ] - [ 0.0006062400000000, 0.0019944000000000, 0.0009745000000000 ] - [ 0.0005944800000000, -0.0019847800000000, -0.0045705400000000 ] - [ 0.0012396800000000, 0.0000053300000000, -0.0018023800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0037431500000000, 0.0069043700000000 ] - [ 0.0005110800000000, -0.0001028700000000, 0.0006758700000000 ] - [ -0.0005110800000000, -0.0001028700000000, 0.0006758700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003711500000000 ] - [ 0.0000788400000000, 0.0000000000000000, 0.0001201100000000 ] - [ -0.0000788400000000, 0.0000000000000000, 0.0001201100000000 ] - [ 0.0000000000000000, 0.0037431500000000, 0.0069043700000000 ] - [ 0.0005110800000000, 0.0001028700000000, 0.0006758700000000 ] - [ -0.0005110800000000, 0.0001028700000000, 0.0006758700000000 ] - [ 0.0000000000000000, -0.0000320300000000, -0.0006203100000000 ] - [ -0.0004636600000000, 0.0000914400000000, -0.0003529600000000 ] - [ 0.0004636600000000, 0.0000914400000000, -0.0003529600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001009000000000 ] - [ -0.0001035600000000, 0.0000000000000000, -0.0000648400000000 ] - [ 0.0001035600000000, 0.0000000000000000, -0.0000648400000000 ] - [ 0.0000000000000000, 0.0000320300000000, -0.0006203100000000 ] - [ -0.0004636600000000, -0.0000914400000000, -0.0003529600000000 ] - [ 0.0004636600000000, -0.0000914400000000, -0.0003529600000000 ] - [ 0.0037431500000000, 0.0000000000000000, 0.0069043700000000 ] - [ -0.0037431500000000, 0.0000000000000000, 0.0069043700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003711500000000 ] - [ 0.0001028700000000, 0.0005110800000000, 0.0006758700000000 ] - [ -0.0001028700000000, 0.0005110800000000, 0.0006758700000000 ] - [ 0.0000000000000000, 0.0000788400000000, 0.0001201100000000 ] - [ 0.0001028700000000, -0.0005110800000000, 0.0006758700000000 ] - [ -0.0001028700000000, -0.0005110800000000, 0.0006758700000000 ] - [ 0.0000000000000000, -0.0000788400000000, 0.0001201100000000 ] - [ 0.0000320300000000, 0.0000000000000000, -0.0006203100000000 ] - [ -0.0000320300000000, 0.0000000000000000, -0.0006203100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001009000000000 ] - [ -0.0000914400000000, -0.0004636600000000, -0.0003529600000000 ] - [ 0.0000914400000000, -0.0004636600000000, -0.0003529600000000 ] - [ 0.0000000000000000, -0.0001035600000000, -0.0000648400000000 ] - [ -0.0000914400000000, 0.0004636600000000, -0.0003529600000000 ] - [ 0.0000914400000000, 0.0004636600000000, -0.0003529600000000 ] - [ 0.0000000000000000, 0.0001035600000000, -0.0000648400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087970600000000 ] - [ -0.0007618600000000, 0.0000000000000000, -0.0003128900000000 ] - [ 0.0007618600000000, 0.0000000000000000, -0.0003128900000000 ] - [ 0.0000000000000000, -0.0007618600000000, -0.0003128900000000 ] - [ -0.0002569500000000, -0.0002569500000000, -0.0000905300000000 ] - [ 0.0002569500000000, -0.0002569500000000, -0.0000905300000000 ] - [ 0.0000000000000000, 0.0007618600000000, -0.0003128900000000 ] - [ -0.0002569500000000, 0.0002569500000000, -0.0000905300000000 ] - [ 0.0002569500000000, 0.0002569500000000, -0.0000905300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041469300000000 ] - [ 0.0006375500000000, 0.0000000000000000, -0.0006419700000000 ] - [ -0.0006375500000000, 0.0000000000000000, -0.0006419700000000 ] - [ 0.0000000000000000, 0.0006375500000000, -0.0006419700000000 ] - [ 0.0004612200000000, 0.0004612200000000, -0.0005469100000000 ] - [ -0.0004612200000000, 0.0004612200000000, -0.0005469100000000 ] - [ 0.0000000000000000, -0.0006375500000000, -0.0006419700000000 ] - [ 0.0004612200000000, -0.0004612200000000, -0.0005469100000000 ] - [ -0.0004612200000000, -0.0004612200000000, -0.0005469100000000 ] - [ 0.0001610400000000, -0.0001610400000000, 0.0025607300000000 ] - [ -0.0001610400000000, -0.0001610400000000, 0.0025607300000000 ] - [ 0.0000000000000000, -0.0001089900000000, 0.0004472900000000 ] - [ 0.0001089900000000, 0.0000000000000000, 0.0004472900000000 ] - [ -0.0001089900000000, 0.0000000000000000, 0.0004472900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003794000000000 ] - [ 0.0001610400000000, 0.0001610400000000, 0.0025607300000000 ] - [ -0.0001610400000000, 0.0001610400000000, 0.0025607300000000 ] - [ 0.0000000000000000, 0.0001089900000000, 0.0004472900000000 ] - [ 0.0000457800000000, -0.0000457800000000, -0.0006637500000000 ] - [ -0.0000457800000000, -0.0000457800000000, -0.0006637500000000 ] - [ 0.0000000000000000, -0.0000147900000000, 0.0000264800000000 ] - [ 0.0000147900000000, 0.0000000000000000, 0.0000264800000000 ] - [ -0.0000147900000000, 0.0000000000000000, 0.0000264800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001906500000000 ] - [ 0.0000457800000000, 0.0000457800000000, -0.0006637500000000 ] - [ -0.0000457800000000, 0.0000457800000000, -0.0006637500000000 ] - [ 0.0000000000000000, 0.0000147900000000, 0.0000264800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0482456200000000 ] - [ 0.0006762900000000, 0.0000000000000000, -0.0000515500000000 ] - [ -0.0006762900000000, 0.0000000000000000, -0.0000515500000000 ] - [ 0.0000000000000000, 0.0006762900000000, -0.0000515500000000 ] - [ -0.0000076800000000, -0.0000076800000000, 0.0011549700000000 ] - [ 0.0000076800000000, -0.0000076800000000, 0.0011549700000000 ] - [ 0.0000000000000000, -0.0006762900000000, -0.0000515500000000 ] - [ -0.0000076800000000, 0.0000076800000000, 0.0011549700000000 ] - [ 0.0000076800000000, 0.0000076800000000, 0.0011549700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0032738500000000 ] - [ 0.0001107700000000, 0.0000000000000000, 0.0026925000000000 ] - [ -0.0001107700000000, 0.0000000000000000, 0.0026925000000000 ] - [ 0.0000000000000000, 0.0001107700000000, 0.0026925000000000 ] - [ 0.0000880400000000, 0.0000880400000000, 0.0025033700000000 ] - [ -0.0000880400000000, 0.0000880400000000, 0.0025033700000000 ] - [ 0.0000000000000000, -0.0001107700000000, 0.0026925000000000 ] - [ 0.0000880400000000, -0.0000880400000000, 0.0025033700000000 ] - [ -0.0000880400000000, -0.0000880400000000, 0.0025033700000000 ] - [ -0.0011960000000000, 0.0011960000000000, 0.0000611200000000 ] - [ 0.0011960000000000, 0.0011960000000000, 0.0000611200000000 ] - [ 0.0000000000000000, 0.0000423400000000, -0.0017573900000000 ] - [ -0.0000423400000000, 0.0000000000000000, -0.0017573900000000 ] - [ 0.0000423400000000, 0.0000000000000000, -0.0017573900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018247800000000 ] - [ -0.0011960000000000, -0.0011960000000000, 0.0000611200000000 ] - [ 0.0011960000000000, -0.0011960000000000, 0.0000611200000000 ] - [ 0.0000000000000000, -0.0000423400000000, -0.0017573900000000 ] - [ 0.0027655200000000, -0.0027655200000000, 0.0004195700000000 ] - [ -0.0027655200000000, -0.0027655200000000, 0.0004195700000000 ] - [ 0.0000000000000000, 0.0001238500000000, -0.0020776000000000 ] - [ -0.0001238500000000, 0.0000000000000000, -0.0020776000000000 ] - [ 0.0001238500000000, 0.0000000000000000, -0.0020776000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017984500000000 ] - [ 0.0027655200000000, 0.0027655200000000, 0.0004195700000000 ] - [ -0.0027655200000000, 0.0027655200000000, 0.0004195700000000 ] - [ 0.0000000000000000, -0.0001238500000000, -0.0020776000000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0039882700000000, -0.0069990800000000 ] - [ -0.0005475200000000, 0.0001428200000000, -0.0006787400000000 ] - [ 0.0005475200000000, 0.0001428200000000, -0.0006787400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003767100000000 ] - [ -0.0001104500000000, 0.0000000000000000, -0.0001334100000000 ] - [ 0.0001104500000000, 0.0000000000000000, -0.0001334100000000 ] - [ 0.0000000000000000, -0.0039882700000000, -0.0069990800000000 ] - [ -0.0005475200000000, -0.0001428200000000, -0.0006787400000000 ] - [ 0.0005475200000000, -0.0001428200000000, -0.0006787400000000 ] - [ 0.0000000000000000, 0.0000632900000000, 0.0006311200000000 ] - [ 0.0004253100000000, -0.0000535100000000, 0.0003527200000000 ] - [ -0.0004253100000000, -0.0000535100000000, 0.0003527200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000994800000000 ] - [ 0.0000721300000000, 0.0000000000000000, 0.0000512500000000 ] - [ -0.0000721300000000, 0.0000000000000000, 0.0000512500000000 ] - [ 0.0000000000000000, -0.0000632900000000, 0.0006311200000000 ] - [ 0.0004253100000000, 0.0000535100000000, 0.0003527200000000 ] - [ -0.0004253100000000, 0.0000535100000000, 0.0003527200000000 ] - [ -0.0039882700000000, 0.0000000000000000, -0.0069990800000000 ] - [ 0.0039882700000000, 0.0000000000000000, -0.0069990800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003767100000000 ] - [ -0.0001428200000000, -0.0005475200000000, -0.0006787400000000 ] - [ 0.0001428200000000, -0.0005475200000000, -0.0006787400000000 ] - [ 0.0000000000000000, -0.0001104500000000, -0.0001334100000000 ] - [ -0.0001428200000000, 0.0005475200000000, -0.0006787400000000 ] - [ 0.0001428200000000, 0.0005475200000000, -0.0006787400000000 ] - [ 0.0000000000000000, 0.0001104500000000, -0.0001334100000000 ] - [ -0.0000632900000000, 0.0000000000000000, 0.0006311200000000 ] - [ 0.0000632900000000, 0.0000000000000000, 0.0006311200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000994800000000 ] - [ 0.0000535100000000, 0.0004253100000000, 0.0003527200000000 ] - [ -0.0000535100000000, 0.0004253100000000, 0.0003527200000000 ] - [ 0.0000000000000000, 0.0000721300000000, 0.0000512500000000 ] - [ 0.0000535100000000, -0.0004253100000000, 0.0003527200000000 ] - [ -0.0000535100000000, -0.0004253100000000, 0.0003527200000000 ] - [ 0.0000000000000000, -0.0000721300000000, 0.0000512500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088456200000000 ] - [ 0.0007722800000000, 0.0000000000000000, -0.0002833600000000 ] - [ -0.0007722800000000, 0.0000000000000000, -0.0002833600000000 ] - [ 0.0000000000000000, 0.0007722800000000, -0.0002833600000000 ] - [ 0.0002840500000000, 0.0002840500000000, -0.0005114400000000 ] - [ -0.0002840500000000, 0.0002840500000000, -0.0005114400000000 ] - [ 0.0000000000000000, -0.0007722800000000, -0.0002833600000000 ] - [ 0.0002840500000000, -0.0002840500000000, -0.0005114400000000 ] - [ -0.0002840500000000, -0.0002840500000000, -0.0005114400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035588800000000 ] - [ -0.0006227000000000, 0.0000000000000000, 0.0000432600000000 ] - [ 0.0006227000000000, 0.0000000000000000, 0.0000432600000000 ] - [ 0.0000000000000000, -0.0006227000000000, 0.0000432600000000 ] - [ -0.0004332800000000, -0.0004332800000000, -0.0000581800000000 ] - [ 0.0004332800000000, -0.0004332800000000, -0.0000581800000000 ] - [ 0.0000000000000000, 0.0006227000000000, 0.0000432600000000 ] - [ -0.0004332800000000, 0.0004332800000000, -0.0000581800000000 ] - [ 0.0004332800000000, 0.0004332800000000, -0.0000581800000000 ] - [ -0.0001477500000000, 0.0001477500000000, -0.0019502300000000 ] - [ 0.0001477500000000, 0.0001477500000000, -0.0019502300000000 ] - [ 0.0000000000000000, 0.0000976100000000, 0.0001530400000000 ] - [ -0.0000976100000000, 0.0000000000000000, 0.0001530400000000 ] - [ 0.0000976100000000, 0.0000000000000000, 0.0001530400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002203200000000 ] - [ -0.0001477500000000, -0.0001477500000000, -0.0019502300000000 ] - [ 0.0001477500000000, -0.0001477500000000, -0.0019502300000000 ] - [ 0.0000000000000000, -0.0000976100000000, 0.0001530400000000 ] - [ -0.0000186800000000, 0.0000186800000000, 0.0012639600000000 ] - [ 0.0000186800000000, 0.0000186800000000, 0.0012639600000000 ] - [ 0.0000000000000000, 0.0000006600000000, 0.0005705000000000 ] - [ -0.0000006600000000, 0.0000000000000000, 0.0005705000000000 ] - [ 0.0000006600000000, 0.0000000000000000, 0.0005705000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004066300000000 ] - [ -0.0000186800000000, -0.0000186800000000, 0.0012639600000000 ] - [ 0.0000186800000000, -0.0000186800000000, 0.0012639600000000 ] - [ 0.0000000000000000, -0.0000006600000000, 0.0005705000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0516742800000000 ] - [ -0.0006936300000000, 0.0000000000000000, 0.0036504800000000 ] - [ 0.0006936300000000, 0.0000000000000000, 0.0036504800000000 ] - [ 0.0000000000000000, -0.0006936300000000, 0.0036504800000000 ] - [ 0.0000071600000000, 0.0000071600000000, 0.0024410000000000 ] - [ -0.0000071600000000, 0.0000071600000000, 0.0024410000000000 ] - [ 0.0000000000000000, 0.0006936300000000, 0.0036504800000000 ] - [ 0.0000071600000000, -0.0000071600000000, 0.0024410000000000 ] - [ -0.0000071600000000, -0.0000071600000000, 0.0024410000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003193600000000 ] - [ -0.0001141000000000, 0.0000000000000000, 0.0009054400000000 ] - [ 0.0001141000000000, 0.0000000000000000, 0.0009054400000000 ] - [ 0.0000000000000000, -0.0001141000000000, 0.0009054400000000 ] - [ -0.0000883300000000, -0.0000883300000000, 0.0010950400000000 ] - [ 0.0000883300000000, -0.0000883300000000, 0.0010950400000000 ] - [ 0.0000000000000000, 0.0001141000000000, 0.0009054400000000 ] - [ -0.0000883300000000, 0.0000883300000000, 0.0010950400000000 ] - [ 0.0000883300000000, 0.0000883300000000, 0.0010950400000000 ] - [ 0.0011920800000000, -0.0011920800000000, -0.0036447800000000 ] - [ -0.0011920800000000, -0.0011920800000000, -0.0036447800000000 ] - [ 0.0000000000000000, -0.0000431800000000, -0.0018432600000000 ] - [ 0.0000431800000000, 0.0000000000000000, -0.0018432600000000 ] - [ -0.0000431800000000, 0.0000000000000000, -0.0018432600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017820500000000 ] - [ 0.0011920800000000, 0.0011920800000000, -0.0036447800000000 ] - [ -0.0011920800000000, 0.0011920800000000, -0.0036447800000000 ] - [ 0.0000000000000000, 0.0000431800000000, -0.0018432600000000 ] - [ -0.0027763700000000, 0.0027763700000000, -0.0040102800000000 ] - [ 0.0027763700000000, 0.0027763700000000, -0.0040102800000000 ] - [ 0.0000000000000000, -0.0001255800000000, -0.0015184200000000 ] - [ 0.0001255800000000, 0.0000000000000000, -0.0015184200000000 ] - [ -0.0001255800000000, 0.0000000000000000, -0.0015184200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017996800000000 ] - [ -0.0027763700000000, -0.0027763700000000, -0.0040102800000000 ] - [ 0.0027763700000000, -0.0027763700000000, -0.0040102800000000 ] - [ 0.0000000000000000, 0.0001255800000000, -0.0015184200000000 ]