# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5bf2cffa-589d-4b85-a335-1b8d6f609b28/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 NaMgAs / P4/nmm (129) / materials id 5962](https://mdr.nims.go.jp/datasets/709e59a6-d6cd-45d5-a562-aaab0d2a757b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.381248570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.381248570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.110271150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.366257420000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633742580000000 ] mass: 22.989769 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.782363390000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.217636610000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.228245438263276, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.228245438263276, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140641612521345 ] # c*unit_cell: lattice: - [ 4.381248570000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.381248570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.110271150000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.366257420000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633742580000000 ] mass: 22.989769 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.782363390000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.217636610000000 ] mass: 74.921600 reduced_to: 6supercell: lattice: - [ 13.143745710000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.143745710000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.220542300000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.183128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.683128710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.316871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.816871290000000 ] mass: 22.989769 reduced_to: 19 - symbol: Mg # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 37 - symbol: Mg # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: Mg # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 24.305000 reduced_to: 55 - symbol: As # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.391181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.891181695000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.108818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.608818305000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.608818305000000 ] mass: 74.921600 reduced_to: 91born_effective_charge:- # 1 (Na) - [ 1.319639600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.319639600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.509379610000000 ]- # 2 (Na) - [ 1.319639600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.319639600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.509379610000000 ]- # 3 (Mg) - [ 1.787676830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.787676830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516914000000000 ]- # 4 (Mg) - [ 1.787676830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.787676830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516914000000000 ]- # 5 (As) - [ -3.107316430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.107316430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.026293610000000 ]- # 6 (As) - [ -3.107316430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.107316430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.026293610000000 ]dielectric_constant: - [ 11.814288680000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.814288680000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.189232040000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0097169900000000, 0.0000000000000000, 0.0007942300000000 ] - [ 0.0008839600000000, 0.0000000000000000, 0.0007294300000000 ] - [ 0.0008854900000000, 0.0000000000000000, 0.0007058300000000 ] - [ -0.0005884500000000, 0.0000059400000000, 0.0007221700000000 ] - [ 0.0003132400000000, 0.0001698600000000, 0.0008737200000000 ] - [ 0.0003195400000000, -0.0001541200000000, 0.0005700700000000 ] - [ -0.0005884500000000, -0.0000059400000000, 0.0007221700000000 ] - [ 0.0003132400000000, -0.0001698600000000, 0.0008737200000000 ] - [ 0.0003195400000000, 0.0001541200000000, 0.0005700700000000 ] - [ 0.0000675700000000, 0.0000000000000000, 0.0007224600000000 ] - [ -0.0000332000000000, 0.0000000000000000, 0.0006494700000000 ] - [ -0.0000227900000000, 0.0000000000000000, 0.0007897100000000 ] - [ 0.0000432700000000, 0.0000065000000000, 0.0007211200000000 ] - [ -0.0000362000000000, -0.0000264400000000, 0.0006298400000000 ] - [ -0.0000292600000000, 0.0000433500000000, 0.0008154200000000 ] - [ 0.0000432700000000, -0.0000065000000000, 0.0007211200000000 ] - [ -0.0000362000000000, 0.0000264400000000, 0.0006298400000000 ] - [ -0.0000292600000000, -0.0000433500000000, 0.0008154200000000 ] - [ 0.0007158000000000, -0.0011966100000000, -0.0020004600000000 ] - [ 0.0007223500000000, 0.0011917200000000, 0.0005658300000000 ] - [ 0.0000783600000000, -0.0000062200000000, -0.0007216600000000 ] - [ -0.0000162200000000, 0.0000000000000000, -0.0008185700000000 ] - [ -0.0000063700000000, 0.0000000000000000, -0.0006178800000000 ] - [ 0.0000239400000000, 0.0000000000000000, -0.0007221300000000 ] - [ 0.0007158000000000, 0.0011966100000000, -0.0020004600000000 ] - [ 0.0007223500000000, -0.0011917200000000, 0.0005658300000000 ] - [ 0.0000783600000000, 0.0000062200000000, -0.0007216600000000 ] - [ -0.0000996400000000, 0.0000013700000000, -0.0005131600000000 ] - [ -0.0000926400000000, -0.0000186000000000, -0.0009317400000000 ] - [ 0.0002011600000000, -0.0000064800000000, -0.0007213700000000 ] - [ -0.0001393800000000, 0.0000000000000000, -0.0006570500000000 ] - [ -0.0001277000000000, 0.0000000000000000, -0.0007813200000000 ] - [ 0.0002915300000000, 0.0000000000000000, -0.0007229900000000 ] - [ -0.0000996400000000, -0.0000013700000000, -0.0005131600000000 ] - [ -0.0000926400000000, 0.0000186000000000, -0.0009317400000000 ] - [ 0.0002011600000000, 0.0000064800000000, -0.0007213700000000 ] - [ -0.0016540600000000, 0.0002427100000000, 0.0000064900000000 ] - [ 0.0008640300000000, 0.0000711500000000, -0.0002087300000000 ] - [ 0.0006125200000000, 0.0004600500000000, 0.0001923700000000 ] - [ -0.0000812900000000, 0.0000000000000000, 0.0000202400000000 ] - [ 0.0001717600000000, 0.0000000000000000, 0.0001535500000000 ] - [ -0.0001026300000000, 0.0000000000000000, -0.0001365700000000 ] - [ -0.0016540600000000, -0.0002427100000000, 0.0000064900000000 ] - [ 0.0008640300000000, -0.0000711500000000, -0.0002087300000000 ] - [ 0.0006125200000000, -0.0004600500000000, 0.0001923700000000 ] - [ 0.0004723200000000, 0.0002481400000000, -0.0000014600000000 ] - [ -0.0000461000000000, 0.0003691600000000, 0.0000851900000000 ] - [ -0.0002958000000000, 0.0001578000000000, -0.0001031100000000 ] - [ 0.0003166400000000, 0.0000000000000000, 0.0000180300000000 ] - [ -0.0000161100000000, 0.0000000000000000, 0.0000470300000000 ] - [ -0.0002933900000000, 0.0000000000000000, -0.0000268000000000 ] - [ 0.0004723200000000, -0.0002481400000000, -0.0000014600000000 ] - [ -0.0000461000000000, -0.0003691600000000, 0.0000851900000000 ] - [ -0.0002958000000000, -0.0001578000000000, -0.0001031100000000 ] - [ 0.0015751600000000, 0.0000000000000000, 0.0034442200000000 ] - [ 0.0013097600000000, 0.0000000000000000, -0.0034990500000000 ] - [ 0.0005240600000000, 0.0000000000000000, -0.0000167200000000 ] - [ -0.0003177500000000, -0.0010000900000000, 0.0007541000000000 ] - [ -0.0005630000000000, 0.0004735600000000, -0.0007344300000000 ] - [ 0.0005342900000000, -0.0002516500000000, -0.0000008800000000 ] - [ -0.0003177500000000, 0.0010000900000000, 0.0007541000000000 ] - [ -0.0005630000000000, -0.0004735600000000, -0.0007344300000000 ] - [ 0.0005342900000000, 0.0002516500000000, -0.0000008800000000 ] - [ -0.0002578000000000, 0.0000000000000000, -0.0001203100000000 ] - [ -0.0005386600000000, 0.0000000000000000, 0.0001009400000000 ] - [ 0.0005864100000000, 0.0000000000000000, -0.0000178700000000 ] - [ -0.0000345000000000, -0.0002639000000000, -0.0000319500000000 ] - [ -0.0002850500000000, -0.0002629700000000, 0.0000507400000000 ] - [ 0.0003236900000000, -0.0002497100000000, 0.0000000100000000 ] - [ -0.0000345000000000, 0.0002639000000000, -0.0000319500000000 ] - [ -0.0002850500000000, 0.0002629700000000, 0.0000507400000000 ] - [ 0.0003236900000000, 0.0002497100000000, 0.0000000100000000 ] - [ 0.0008200000000000, 0.0000000000000000, -0.0076957500000000 ] - [ -0.0002565600000000, 0.0000000000000000, -0.0080579100000000 ] - [ -0.0003546700000000, 0.0000000000000000, -0.0072682700000000 ] - [ 0.0001852100000000, -0.0000607900000000, -0.0076713700000000 ] - [ -0.0000592600000000, -0.0001490800000000, -0.0078093200000000 ] - [ -0.0001211200000000, -0.0000135100000000, -0.0075335500000000 ] - [ 0.0001852100000000, 0.0000607900000000, -0.0076713700000000 ] - [ -0.0000592600000000, 0.0001490800000000, -0.0078093200000000 ] - [ -0.0001211200000000, 0.0000135100000000, -0.0075335500000000 ] - [ 0.0009859300000000, 0.0000000000000000, -0.0076626100000000 ] - [ -0.0004608900000000, 0.0000000000000000, -0.0072987500000000 ] - [ -0.0005600100000000, 0.0000000000000000, -0.0080169400000000 ] - [ 0.0007745500000000, -0.0000632400000000, -0.0076484900000000 ] - [ -0.0004634900000000, -0.0004084600000000, -0.0072104600000000 ] - [ -0.0005255400000000, 0.0002473100000000, -0.0081003400000000 ] - [ 0.0007745500000000, 0.0000632400000000, -0.0076484900000000 ] - [ -0.0004634900000000, 0.0004084600000000, -0.0072104600000000 ] - [ -0.0005255400000000, -0.0002473100000000, -0.0081003400000000 ] - [ 0.0008452300000000, 0.0002634800000000, 0.0070091300000000 ] - [ 0.0008239500000000, -0.0000630800000000, 0.0082641200000000 ] - [ -0.0005396300000000, 0.0000625300000000, 0.0076593400000000 ] - [ 0.0001725200000000, 0.0000000000000000, 0.0075162600000000 ] - [ 0.0000700600000000, 0.0000000000000000, 0.0077956800000000 ] - [ -0.0001495000000000, 0.0000000000000000, 0.0076612700000000 ] - [ 0.0008452300000000, -0.0002634800000000, 0.0070091300000000 ] - [ 0.0008239500000000, 0.0000630800000000, 0.0082641200000000 ] - [ -0.0005396300000000, -0.0000625300000000, 0.0076593400000000 ] - [ 0.0001536700000000, -0.0000083300000000, 0.0075832700000000 ] - [ 0.0000930500000000, 0.0001732300000000, 0.0077650600000000 ] - [ -0.0000934900000000, 0.0000613200000000, 0.0076565200000000 ] - [ 0.0000687200000000, 0.0000000000000000, 0.0076751100000000 ] - [ -0.0000325700000000, 0.0000000000000000, 0.0076669100000000 ] - [ -0.0000492200000000, 0.0000000000000000, 0.0076830500000000 ] - [ 0.0001536700000000, 0.0000083300000000, 0.0075832700000000 ] - [ 0.0000930500000000, -0.0001732300000000, 0.0077650600000000 ] - [ -0.0000934900000000, -0.0000613200000000, 0.0076565200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0227182000000000 ] - [ -0.0000162000000000, 0.0000000000000000, 0.0004002700000000 ] - [ 0.0000162000000000, 0.0000000000000000, 0.0004002700000000 ] - [ 0.0000000000000000, -0.0000162000000000, 0.0004002700000000 ] - [ -0.0001487700000000, -0.0001487700000000, 0.0005306900000000 ] - [ 0.0001487700000000, -0.0001487700000000, 0.0005306900000000 ] - [ 0.0000000000000000, 0.0000162000000000, 0.0004002700000000 ] - [ -0.0001487700000000, 0.0001487700000000, 0.0005306900000000 ] - [ 0.0001487700000000, 0.0001487700000000, 0.0005306900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016174200000000 ] - [ 0.0000673200000000, 0.0000000000000000, 0.0009278800000000 ] - [ -0.0000673200000000, 0.0000000000000000, 0.0009278800000000 ] - [ 0.0000000000000000, 0.0000673200000000, 0.0009278800000000 ] - [ 0.0000960500000000, 0.0000960500000000, 0.0008452400000000 ] - [ -0.0000960500000000, 0.0000960500000000, 0.0008452400000000 ] - [ 0.0000000000000000, -0.0000673200000000, 0.0009278800000000 ] - [ 0.0000960500000000, -0.0000960500000000, 0.0008452400000000 ] - [ -0.0000960500000000, -0.0000960500000000, 0.0008452400000000 ] - [ -0.0012840100000000, 0.0012840100000000, -0.0004887500000000 ] - [ 0.0012840100000000, 0.0012840100000000, -0.0004887500000000 ] - [ 0.0000000000000000, 0.0001037000000000, -0.0009069200000000 ] - [ -0.0001037000000000, 0.0000000000000000, -0.0009069200000000 ] - [ 0.0001037000000000, 0.0000000000000000, -0.0009069200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008128600000000 ] - [ -0.0012840100000000, -0.0012840100000000, -0.0004887500000000 ] - [ 0.0012840100000000, -0.0012840100000000, -0.0004887500000000 ] - [ 0.0000000000000000, -0.0001037000000000, -0.0009069200000000 ] - [ 0.0002113600000000, -0.0002113600000000, -0.0004586500000000 ] - [ -0.0002113600000000, -0.0002113600000000, -0.0004586500000000 ] - [ 0.0000000000000000, -0.0000588500000000, -0.0005728700000000 ] - [ 0.0000588500000000, 0.0000000000000000, -0.0005728700000000 ] - [ -0.0000588500000000, 0.0000000000000000, -0.0005728700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006536000000000 ] - [ 0.0002113600000000, 0.0002113600000000, -0.0004586500000000 ] - [ -0.0002113600000000, 0.0002113600000000, -0.0004586500000000 ] - [ 0.0000000000000000, 0.0000588500000000, -0.0005728700000000 ] - [ 0.0000000000000000, -0.0030136700000000, 0.0025869600000000 ] - [ -0.0002134300000000, 0.0000684100000000, 0.0003865700000000 ] - [ 0.0002134300000000, 0.0000684100000000, 0.0003865700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000460500000000 ] - [ -0.0001450500000000, 0.0000000000000000, 0.0000467600000000 ] - [ 0.0001450500000000, 0.0000000000000000, 0.0000467600000000 ] - [ 0.0000000000000000, 0.0030136700000000, 0.0025869600000000 ] - [ -0.0002134300000000, -0.0000684100000000, 0.0003865700000000 ] - [ 0.0002134300000000, -0.0000684100000000, 0.0003865700000000 ] - [ 0.0000000000000000, 0.0013097600000000, 0.0005909200000000 ] - [ 0.0000240700000000, 0.0002117000000000, -0.0000893300000000 ] - [ -0.0000240700000000, 0.0002117000000000, -0.0000893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002723300000000 ] - [ 0.0000037500000000, 0.0000000000000000, -0.0000024400000000 ] - [ -0.0000037500000000, 0.0000000000000000, -0.0000024400000000 ] - [ 0.0000000000000000, -0.0013097600000000, 0.0005909200000000 ] - [ 0.0000240700000000, -0.0002117000000000, -0.0000893300000000 ] - [ -0.0000240700000000, -0.0002117000000000, -0.0000893300000000 ] - [ 0.0030136700000000, 0.0000000000000000, 0.0025869600000000 ] - [ -0.0030136700000000, 0.0000000000000000, 0.0025869600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000460500000000 ] - [ -0.0000684100000000, -0.0002134300000000, 0.0003865700000000 ] - [ 0.0000684100000000, -0.0002134300000000, 0.0003865700000000 ] - [ 0.0000000000000000, -0.0001450500000000, 0.0000467600000000 ] - [ -0.0000684100000000, 0.0002134300000000, 0.0003865700000000 ] - [ 0.0000684100000000, 0.0002134300000000, 0.0003865700000000 ] - [ 0.0000000000000000, 0.0001450500000000, 0.0000467600000000 ] - [ -0.0013097600000000, 0.0000000000000000, 0.0005909200000000 ] - [ 0.0013097600000000, 0.0000000000000000, 0.0005909200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002723300000000 ] - [ -0.0002117000000000, 0.0000240700000000, -0.0000893300000000 ] - [ 0.0002117000000000, 0.0000240700000000, -0.0000893300000000 ] - [ 0.0000000000000000, 0.0000037500000000, -0.0000024400000000 ] - [ -0.0002117000000000, -0.0000240700000000, -0.0000893300000000 ] - [ 0.0002117000000000, -0.0000240700000000, -0.0000893300000000 ] - [ 0.0000000000000000, -0.0000037500000000, -0.0000024400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015841100000000 ] - [ -0.0004302800000000, 0.0000000000000000, -0.0076564300000000 ] - [ 0.0004302800000000, 0.0000000000000000, -0.0076564300000000 ] - [ 0.0000000000000000, -0.0004302800000000, -0.0076564300000000 ] - [ -0.0000791600000000, -0.0000791600000000, -0.0074812200000000 ] - [ 0.0000791600000000, -0.0000791600000000, -0.0074812200000000 ] - [ 0.0000000000000000, 0.0004302800000000, -0.0076564300000000 ] - [ -0.0000791600000000, 0.0000791600000000, -0.0074812200000000 ] - [ 0.0000791600000000, 0.0000791600000000, -0.0074812200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0096161400000000 ] - [ 0.0001750600000000, 0.0000000000000000, -0.0079037400000000 ] - [ -0.0001750600000000, 0.0000000000000000, -0.0079037400000000 ] - [ 0.0000000000000000, 0.0001750600000000, -0.0079037400000000 ] - [ 0.0000097300000000, 0.0000097300000000, -0.0079248700000000 ] - [ -0.0000097300000000, 0.0000097300000000, -0.0079248700000000 ] - [ 0.0000000000000000, -0.0001750600000000, -0.0079037400000000 ] - [ 0.0000097300000000, -0.0000097300000000, -0.0079248700000000 ] - [ -0.0000097300000000, -0.0000097300000000, -0.0079248700000000 ] - [ -0.0001912800000000, 0.0001912800000000, 0.0084268700000000 ] - [ 0.0001912800000000, 0.0001912800000000, 0.0084268700000000 ] - [ 0.0000000000000000, -0.0000014700000000, 0.0076610200000000 ] - [ 0.0000014700000000, 0.0000000000000000, 0.0076610200000000 ] - [ -0.0000014700000000, 0.0000000000000000, 0.0076610200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076932300000000 ] - [ -0.0001912800000000, -0.0001912800000000, 0.0084268700000000 ] - [ 0.0001912800000000, -0.0001912800000000, 0.0084268700000000 ] - [ 0.0000000000000000, 0.0000014700000000, 0.0076610200000000 ] - [ 0.0004238800000000, -0.0004238800000000, 0.0070072300000000 ] - [ -0.0004238800000000, -0.0004238800000000, 0.0070072300000000 ] - [ 0.0000000000000000, -0.0000805100000000, 0.0074928300000000 ] - [ 0.0000805100000000, 0.0000000000000000, 0.0074928300000000 ] - [ -0.0000805100000000, 0.0000000000000000, 0.0074928300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075924300000000 ] - [ 0.0004238800000000, 0.0004238800000000, 0.0070072300000000 ] - [ -0.0004238800000000, 0.0004238800000000, 0.0070072300000000 ] - [ 0.0000000000000000, 0.0000805100000000, 0.0074928300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0239168700000000 ] - [ 0.0000161600000000, 0.0000000000000000, 0.0010414100000000 ] - [ -0.0000161600000000, 0.0000000000000000, 0.0010414100000000 ] - [ 0.0000000000000000, 0.0000161600000000, 0.0010414100000000 ] - [ 0.0001535800000000, 0.0001535800000000, 0.0009146600000000 ] - [ -0.0001535800000000, 0.0001535800000000, 0.0009146600000000 ] - [ 0.0000000000000000, -0.0000161600000000, 0.0010414100000000 ] - [ 0.0001535800000000, -0.0001535800000000, 0.0009146600000000 ] - [ -0.0001535800000000, -0.0001535800000000, 0.0009146600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001746700000000 ] - [ -0.0000652800000000, 0.0000000000000000, 0.0005152900000000 ] - [ 0.0000652800000000, 0.0000000000000000, 0.0005152900000000 ] - [ 0.0000000000000000, -0.0000652800000000, 0.0005152900000000 ] - [ -0.0000909100000000, -0.0000909100000000, 0.0006022000000000 ] - [ 0.0000909100000000, -0.0000909100000000, 0.0006022000000000 ] - [ 0.0000000000000000, 0.0000652800000000, 0.0005152900000000 ] - [ -0.0000909100000000, 0.0000909100000000, 0.0006022000000000 ] - [ 0.0000909100000000, 0.0000909100000000, 0.0006022000000000 ] - [ 0.0012811200000000, -0.0012811200000000, -0.0009606500000000 ] - [ -0.0012811200000000, -0.0012811200000000, -0.0009606500000000 ] - [ 0.0000000000000000, -0.0001050400000000, -0.0005376900000000 ] - [ 0.0001050400000000, 0.0000000000000000, -0.0005376900000000 ] - [ -0.0001050400000000, 0.0000000000000000, -0.0005376900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006368900000000 ] - [ 0.0012811200000000, 0.0012811200000000, -0.0009606500000000 ] - [ -0.0012811200000000, 0.0012811200000000, -0.0009606500000000 ] - [ 0.0000000000000000, 0.0001050400000000, -0.0005376900000000 ] - [ -0.0002086000000000, 0.0002086000000000, -0.0009887600000000 ] - [ 0.0002086000000000, 0.0002086000000000, -0.0009887600000000 ] - [ 0.0000000000000000, 0.0000579100000000, -0.0008709300000000 ] - [ -0.0000579100000000, 0.0000000000000000, -0.0008709300000000 ] - [ 0.0000579100000000, 0.0000000000000000, -0.0008709300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007951900000000 ] - [ -0.0002086000000000, -0.0002086000000000, -0.0009887600000000 ] - [ 0.0002086000000000, -0.0002086000000000, -0.0009887600000000 ] - [ 0.0000000000000000, -0.0000579100000000, -0.0008709300000000 ] - [ 0.0000000000000000, 0.0031771000000000, -0.0026239000000000 ] - [ 0.0000736100000000, 0.0000718300000000, -0.0003861100000000 ] - [ -0.0000736100000000, 0.0000718300000000, -0.0003861100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000462000000000 ] - [ 0.0000317800000000, 0.0000000000000000, -0.0000381600000000 ] - [ -0.0000317800000000, 0.0000000000000000, -0.0000381600000000 ] - [ 0.0000000000000000, -0.0031771000000000, -0.0026239000000000 ] - [ 0.0000736100000000, -0.0000718300000000, -0.0003861100000000 ] - [ -0.0000736100000000, -0.0000718300000000, -0.0003861100000000 ] - [ 0.0000000000000000, -0.0011996800000000, -0.0005963900000000 ] - [ -0.0001615700000000, -0.0000736600000000, 0.0000880900000000 ] - [ 0.0001615700000000, -0.0000736600000000, 0.0000880900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002720400000000 ] - [ -0.0001163700000000, 0.0000000000000000, 0.0000108800000000 ] - [ 0.0001163700000000, 0.0000000000000000, 0.0000108800000000 ] - [ 0.0000000000000000, 0.0011996800000000, -0.0005963900000000 ] - [ -0.0001615700000000, 0.0000736600000000, 0.0000880900000000 ] - [ 0.0001615700000000, 0.0000736600000000, 0.0000880900000000 ] - [ -0.0031771000000000, 0.0000000000000000, -0.0026239000000000 ] - [ 0.0031771000000000, 0.0000000000000000, -0.0026239000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000462000000000 ] - [ -0.0000718300000000, 0.0000736100000000, -0.0003861100000000 ] - [ 0.0000718300000000, 0.0000736100000000, -0.0003861100000000 ] - [ 0.0000000000000000, 0.0000317800000000, -0.0000381600000000 ] - [ -0.0000718300000000, -0.0000736100000000, -0.0003861100000000 ] - [ 0.0000718300000000, -0.0000736100000000, -0.0003861100000000 ] - [ 0.0000000000000000, -0.0000317800000000, -0.0000381600000000 ] - [ 0.0011996800000000, 0.0000000000000000, -0.0005963900000000 ] - [ -0.0011996800000000, 0.0000000000000000, -0.0005963900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002720400000000 ] - [ 0.0000736600000000, -0.0001615700000000, 0.0000880900000000 ] - [ -0.0000736600000000, -0.0001615700000000, 0.0000880900000000 ] - [ 0.0000000000000000, -0.0001163700000000, 0.0000108800000000 ] - [ 0.0000736600000000, 0.0001615700000000, 0.0000880900000000 ] - [ -0.0000736600000000, 0.0001615700000000, 0.0000880900000000 ] - [ 0.0000000000000000, 0.0001163700000000, 0.0000108800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0164356400000000 ] - [ 0.0004165400000000, 0.0000000000000000, -0.0076427200000000 ] - [ -0.0004165400000000, 0.0000000000000000, -0.0076427200000000 ] - [ 0.0000000000000000, 0.0004165400000000, -0.0076427200000000 ] - [ 0.0000280700000000, 0.0000280700000000, -0.0078182200000000 ] - [ -0.0000280700000000, 0.0000280700000000, -0.0078182200000000 ] - [ 0.0000000000000000, -0.0004165400000000, -0.0076427200000000 ] - [ 0.0000280700000000, -0.0000280700000000, -0.0078182200000000 ] - [ -0.0000280700000000, -0.0000280700000000, -0.0078182200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056596800000000 ] - [ -0.0001882900000000, 0.0000000000000000, -0.0073956400000000 ] - [ 0.0001882900000000, 0.0000000000000000, -0.0073956400000000 ] - [ 0.0000000000000000, -0.0001882900000000, -0.0073956400000000 ] - [ -0.0000589200000000, -0.0000589200000000, -0.0073823000000000 ] - [ 0.0000589200000000, -0.0000589200000000, -0.0073823000000000 ] - [ 0.0000000000000000, 0.0001882900000000, -0.0073956400000000 ] - [ -0.0000589200000000, 0.0000589200000000, -0.0073823000000000 ] - [ 0.0000589200000000, 0.0000589200000000, -0.0073823000000000 ] - [ 0.0001374200000000, -0.0001374200000000, 0.0068563000000000 ] - [ -0.0001374200000000, -0.0001374200000000, 0.0068563000000000 ] - [ 0.0000000000000000, 0.0000124600000000, 0.0076400700000000 ] - [ -0.0000124600000000, 0.0000000000000000, 0.0076400700000000 ] - [ 0.0000124600000000, 0.0000000000000000, 0.0076400700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0076241300000000 ] - [ 0.0001374200000000, 0.0001374200000000, 0.0068563000000000 ] - [ -0.0001374200000000, 0.0001374200000000, 0.0068563000000000 ] - [ 0.0000000000000000, -0.0000124600000000, 0.0076400700000000 ] - [ -0.0004746600000000, 0.0004746600000000, 0.0082839900000000 ] - [ 0.0004746600000000, 0.0004746600000000, 0.0082839900000000 ] - [ 0.0000000000000000, 0.0000908700000000, 0.0078128600000000 ] - [ -0.0000908700000000, 0.0000000000000000, 0.0078128600000000 ] - [ 0.0000908700000000, 0.0000000000000000, 0.0078128600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077077800000000 ] - [ -0.0004746600000000, -0.0004746600000000, 0.0082839900000000 ] - [ 0.0004746600000000, -0.0004746600000000, 0.0082839900000000 ] - [ 0.0000000000000000, -0.0000908700000000, 0.0078128600000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019124200000000, 0.0000013500000000, 0.0007162600000000 ] - [ 0.0008653700000000, -0.0007263600000000, 0.0008643900000000 ] - [ 0.0008718900000000, 0.0007235500000000, 0.0005817300000000 ] - [ -0.0019124200000000, -0.0000013500000000, 0.0007162600000000 ] - [ 0.0008653700000000, 0.0007263600000000, 0.0008643900000000 ] - [ 0.0008718900000000, -0.0007235500000000, 0.0005817300000000 ] - [ -0.0003636600000000, 0.0000000000000000, 0.0007238700000000 ] - [ 0.0001739300000000, 0.0000000000000000, 0.0008137700000000 ] - [ 0.0001799200000000, 0.0000000000000000, 0.0006352000000000 ] - [ 0.0002131100000000, -0.0000034600000000, 0.0007251000000000 ] - [ -0.0000441800000000, 0.0000067700000000, 0.0006285800000000 ] - [ -0.0000355500000000, -0.0000152900000000, 0.0008166400000000 ] - [ 0.0002131100000000, 0.0000034600000000, 0.0007251000000000 ] - [ -0.0000441800000000, -0.0000067700000000, 0.0006285800000000 ] - [ -0.0000355500000000, 0.0000152900000000, 0.0008166400000000 ] - [ 0.0000340200000000, 0.0000000000000000, 0.0007242100000000 ] - [ -0.0000153800000000, 0.0000000000000000, 0.0006640200000000 ] - [ -0.0000087900000000, 0.0000000000000000, 0.0007847000000000 ] - [ -0.0002625800000000, 0.0000000000000000, -0.0019789600000000 ] - [ -0.0002505800000000, 0.0000000000000000, 0.0005320800000000 ] - [ 0.0003050000000000, 0.0000000000000000, -0.0007243400000000 ] - [ -0.0000337400000000, -0.0000983500000000, -0.0008632400000000 ] - [ -0.0000248100000000, 0.0000901300000000, -0.0005808900000000 ] - [ 0.0000654400000000, -0.0000033800000000, -0.0007237200000000 ] - [ -0.0000337400000000, 0.0000983500000000, -0.0008632400000000 ] - [ -0.0000248100000000, -0.0000901300000000, -0.0005808900000000 ] - [ 0.0000654400000000, 0.0000033800000000, -0.0007237200000000 ] - [ 0.0015757500000000, 0.0000000000000000, 0.0023512700000000 ] - [ 0.0015938000000000, 0.0000000000000000, -0.0038384300000000 ] - [ 0.0002432000000000, 0.0000000000000000, -0.0007234300000000 ] - [ -0.0003132900000000, 0.0002025600000000, -0.0007196300000000 ] - [ -0.0003067200000000, -0.0002098900000000, -0.0007261200000000 ] - [ 0.0002768800000000, -0.0000028400000000, -0.0007243300000000 ] - [ -0.0003132900000000, -0.0002025600000000, -0.0007196300000000 ] - [ -0.0003067200000000, 0.0002098900000000, -0.0007261200000000 ] - [ 0.0002768800000000, 0.0000028400000000, -0.0007243300000000 ] - [ -0.0615877700000000, 0.0000000000000000, -0.0004879700000000 ] - [ 0.0025230100000000, 0.0000000000000000, -0.0012565900000000 ] - [ 0.0022806400000000, 0.0000000000000000, 0.0012484300000000 ] - [ 0.0002809200000000, 0.0001251600000000, 0.0000064400000000 ] - [ 0.0002225500000000, 0.0002539300000000, 0.0001014000000000 ] - [ -0.0000414700000000, 0.0000099800000000, -0.0001005800000000 ] - [ 0.0002809200000000, -0.0001251600000000, 0.0000064400000000 ] - [ 0.0002225500000000, -0.0002539300000000, 0.0001014000000000 ] - [ -0.0000414700000000, -0.0000099800000000, -0.0001005800000000 ] - [ 0.0002288900000000, 0.0000000000000000, 0.0000001100000000 ] - [ 0.0000119500000000, 0.0000000000000000, 0.0001221700000000 ] - [ -0.0002407500000000, 0.0000000000000000, -0.0001407200000000 ] - [ 0.0003830000000000, 0.0001257700000000, 0.0000102900000000 ] - [ -0.0000716700000000, 0.0003419000000000, 0.0000860600000000 ] - [ -0.0003342300000000, -0.0000791000000000, -0.0000858900000000 ] - [ 0.0003830000000000, -0.0001257700000000, 0.0000102900000000 ] - [ -0.0000716700000000, -0.0003419000000000, 0.0000860600000000 ] - [ -0.0003342300000000, 0.0000791000000000, -0.0000858900000000 ] - [ 0.0046425900000000, 0.0085620600000000, 0.0018701800000000 ] - [ 0.0044421400000000, -0.0084147700000000, -0.0018663800000000 ] - [ 0.0006132400000000, 0.0001275200000000, -0.0000070800000000 ] - [ 0.0046425900000000, -0.0085620600000000, 0.0018701800000000 ] - [ 0.0044421400000000, 0.0084147700000000, -0.0018663800000000 ] - [ 0.0006132400000000, -0.0001275200000000, -0.0000070800000000 ] - [ -0.0000316900000000, 0.0000000000000000, 0.0005411100000000 ] - [ -0.0002843200000000, 0.0000000000000000, -0.0005249500000000 ] - [ 0.0003868700000000, 0.0000000000000000, 0.0000004800000000 ] - [ -0.0001755100000000, 0.0002043300000000, -0.0000570300000000 ] - [ -0.0004373200000000, 0.0000575900000000, 0.0000575300000000 ] - [ 0.0006396600000000, 0.0001258900000000, -0.0000092100000000 ] - [ -0.0001755100000000, -0.0002043300000000, -0.0000570300000000 ] - [ -0.0004373200000000, -0.0000575900000000, 0.0000575300000000 ] - [ 0.0006396600000000, -0.0001258900000000, -0.0000092100000000 ] - [ 0.0000199400000000, 0.0000000000000000, -0.0000031900000000 ] - [ -0.0002301300000000, 0.0000000000000000, 0.0000232600000000 ] - [ 0.0002389400000000, 0.0000000000000000, -0.0000000400000000 ] - [ 0.0005167800000000, 0.0000321500000000, -0.0076565800000000 ] - [ -0.0002461700000000, 0.0003033200000000, -0.0081528700000000 ] - [ -0.0003270100000000, -0.0002224000000000, -0.0071445600000000 ] - [ 0.0005167800000000, -0.0000321500000000, -0.0076565800000000 ] - [ -0.0002461700000000, -0.0003033200000000, -0.0081528700000000 ] - [ -0.0003270100000000, 0.0002224000000000, -0.0071445600000000 ] - [ 0.0000716200000000, 0.0000000000000000, -0.0076575500000000 ] - [ 0.0000052000000000, 0.0000000000000000, -0.0077664500000000 ] - [ -0.0000562400000000, 0.0000000000000000, -0.0075384900000000 ] - [ 0.0044512700000000, 0.0000754500000000, -0.0076207700000000 ] - [ -0.0005791900000000, 0.0007179900000000, -0.0068977500000000 ] - [ -0.0006581000000000, -0.0006360000000000, -0.0084014700000000 ] - [ 0.0044512700000000, -0.0000754500000000, -0.0076207700000000 ] - [ -0.0005791900000000, -0.0007179900000000, -0.0068977500000000 ] - [ -0.0006581000000000, 0.0006360000000000, -0.0084014700000000 ] - [ 0.0000778900000000, 0.0000000000000000, -0.0076542700000000 ] - [ -0.0001450900000000, 0.0000000000000000, -0.0075177000000000 ] - [ -0.0002067000000000, 0.0000000000000000, -0.0077777000000000 ] - [ 0.0143986400000000, 0.0000000000000000, -0.0014441100000000 ] - [ 0.0148928500000000, 0.0000000000000000, 0.0171809700000000 ] - [ -0.0018138400000000, 0.0000000000000000, 0.0076491300000000 ] - [ 0.0002337300000000, 0.0007288400000000, 0.0072103100000000 ] - [ 0.0001535400000000, -0.0006504500000000, 0.0080866300000000 ] - [ -0.0002442400000000, 0.0000311200000000, 0.0076545000000000 ] - [ 0.0002337300000000, -0.0007288400000000, 0.0072103100000000 ] - [ 0.0001535400000000, 0.0006504500000000, 0.0080866300000000 ] - [ -0.0002442400000000, -0.0000311200000000, 0.0076545000000000 ] - [ 0.0001312100000000, 0.0000000000000000, 0.0076828800000000 ] - [ 0.0000678600000000, 0.0000000000000000, 0.0076247600000000 ] - [ -0.0002059500000000, 0.0000000000000000, 0.0076487000000000 ] - [ 0.0001471600000000, 0.0000368500000000, 0.0077683000000000 ] - [ 0.0000656900000000, 0.0000448400000000, 0.0075429100000000 ] - [ -0.0001681500000000, 0.0000310700000000, 0.0076527700000000 ] - [ 0.0001471600000000, -0.0000368500000000, 0.0077683000000000 ] - [ 0.0000656900000000, -0.0000448400000000, 0.0075429100000000 ] - [ -0.0001681500000000, -0.0000310700000000, 0.0076527700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0034893400000000, 0.0033462600000000 ] - [ 0.0001866600000000, -0.0007370700000000, 0.0011091100000000 ] - [ -0.0001866600000000, -0.0007370700000000, 0.0011091100000000 ] - [ 0.0000000000000000, 0.0034893400000000, 0.0033462600000000 ] - [ 0.0001866600000000, 0.0007370700000000, 0.0011091100000000 ] - [ -0.0001866600000000, 0.0007370700000000, 0.0011091100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006772200000000 ] - [ -0.0001570500000000, 0.0000000000000000, 0.0007666800000000 ] - [ 0.0001570500000000, 0.0000000000000000, 0.0007666800000000 ] - [ 0.0000000000000000, 0.0001151200000000, 0.0013169400000000 ] - [ -0.0001079700000000, 0.0000463900000000, 0.0006317200000000 ] - [ 0.0001079700000000, 0.0000463900000000, 0.0006317200000000 ] - [ 0.0000000000000000, -0.0001151200000000, 0.0013169400000000 ] - [ -0.0001079700000000, -0.0000463900000000, 0.0006317200000000 ] - [ 0.0001079700000000, -0.0000463900000000, 0.0006317200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009945900000000 ] - [ -0.0000501500000000, 0.0000000000000000, 0.0007160600000000 ] - [ 0.0000501500000000, 0.0000000000000000, 0.0007160600000000 ] - [ -0.0001251100000000, 0.0000000000000000, -0.0001332500000000 ] - [ 0.0001251100000000, 0.0000000000000000, -0.0001332500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004536900000000 ] - [ -0.0000550000000000, 0.0000991800000000, -0.0008123300000000 ] - [ 0.0000550000000000, 0.0000991800000000, -0.0008123300000000 ] - [ 0.0000000000000000, 0.0000433200000000, -0.0007321400000000 ] - [ -0.0000550000000000, -0.0000991800000000, -0.0008123300000000 ] - [ 0.0000550000000000, -0.0000991800000000, -0.0008123300000000 ] - [ 0.0000000000000000, -0.0000433200000000, -0.0007321400000000 ] - [ 0.0034346200000000, 0.0000000000000000, 0.0018618700000000 ] - [ -0.0034346200000000, 0.0000000000000000, 0.0018618700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007706400000000 ] - [ 0.0007329000000000, -0.0001954600000000, -0.0003381200000000 ] - [ -0.0007329000000000, -0.0001954600000000, -0.0003381200000000 ] - [ 0.0000000000000000, 0.0001520100000000, -0.0006826300000000 ] - [ 0.0007329000000000, 0.0001954600000000, -0.0003381200000000 ] - [ -0.0007329000000000, 0.0001954600000000, -0.0003381200000000 ] - [ 0.0000000000000000, -0.0001520100000000, -0.0006826300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0458955000000000 ] - [ 0.0013691900000000, 0.0000000000000000, -0.0022836300000000 ] - [ -0.0013691900000000, 0.0000000000000000, -0.0022836300000000 ] - [ 0.0000000000000000, -0.0011148600000000, -0.0022716600000000 ] - [ 0.0000216500000000, 0.0002429400000000, 0.0002249000000000 ] - [ -0.0000216500000000, 0.0002429400000000, 0.0002249000000000 ] - [ 0.0000000000000000, 0.0011148600000000, -0.0022716600000000 ] - [ 0.0000216500000000, -0.0002429400000000, 0.0002249000000000 ] - [ -0.0000216500000000, -0.0002429400000000, 0.0002249000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001274300000000 ] - [ -0.0000154500000000, 0.0000000000000000, 0.0000225100000000 ] - [ 0.0000154500000000, 0.0000000000000000, 0.0000225100000000 ] - [ 0.0000000000000000, 0.0002665300000000, 0.0000433100000000 ] - [ 0.0000354600000000, 0.0002268200000000, -0.0000208200000000 ] - [ -0.0000354600000000, 0.0002268200000000, -0.0000208200000000 ] - [ 0.0000000000000000, -0.0002665300000000, 0.0000433100000000 ] - [ 0.0000354600000000, -0.0002268200000000, -0.0000208200000000 ] - [ -0.0000354600000000, -0.0002268200000000, -0.0000208200000000 ] - [ 0.0020080400000000, -0.0017088300000000, -0.0032845500000000 ] - [ -0.0020080400000000, -0.0017088300000000, -0.0032845500000000 ] - [ 0.0000000000000000, -0.0003970600000000, -0.0003483800000000 ] - [ 0.0020080400000000, 0.0017088300000000, -0.0032845500000000 ] - [ -0.0020080400000000, 0.0017088300000000, -0.0032845500000000 ] - [ 0.0000000000000000, 0.0003970600000000, -0.0003483800000000 ] - [ 0.0006499800000000, 0.0000000000000000, -0.0003335000000000 ] - [ -0.0006499800000000, 0.0000000000000000, -0.0003335000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001215300000000 ] - [ 0.0000640100000000, 0.0001974600000000, 0.0000957100000000 ] - [ -0.0000640100000000, 0.0001974600000000, 0.0000957100000000 ] - [ 0.0000000000000000, 0.0001476100000000, -0.0000368500000000 ] - [ 0.0000640100000000, -0.0001974600000000, 0.0000957100000000 ] - [ -0.0000640100000000, -0.0001974600000000, 0.0000957100000000 ] - [ 0.0000000000000000, -0.0001476100000000, -0.0000368500000000 ] - [ 0.0001021100000000, 0.0000000000000000, -0.0000166900000000 ] - [ -0.0001021100000000, 0.0000000000000000, -0.0000166900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001064300000000 ] - [ 0.0000000000000000, 0.0001922500000000, -0.0080059400000000 ] - [ 0.0001146400000000, 0.0001302700000000, -0.0078456400000000 ] - [ -0.0001146400000000, 0.0001302700000000, -0.0078456400000000 ] - [ 0.0000000000000000, -0.0001922500000000, -0.0080059400000000 ] - [ 0.0001146400000000, -0.0001302700000000, -0.0078456400000000 ] - [ -0.0001146400000000, -0.0001302700000000, -0.0078456400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075814100000000 ] - [ 0.0001663100000000, 0.0000000000000000, -0.0075263800000000 ] - [ -0.0001663100000000, 0.0000000000000000, -0.0075263800000000 ] - [ 0.0000000000000000, 0.0093376600000000, 0.0036865700000000 ] - [ 0.0002736500000000, 0.0007993800000000, -0.0066434000000000 ] - [ -0.0002736500000000, 0.0007993800000000, -0.0066434000000000 ] - [ 0.0000000000000000, -0.0093376600000000, 0.0036865700000000 ] - [ 0.0002736500000000, -0.0007993800000000, -0.0066434000000000 ] - [ -0.0002736500000000, -0.0007993800000000, -0.0066434000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069396300000000 ] - [ 0.0002428800000000, 0.0000000000000000, -0.0076680100000000 ] - [ -0.0002428800000000, 0.0000000000000000, -0.0076680100000000 ] - [ -0.0095722900000000, 0.0000000000000000, 0.0191150800000000 ] - [ 0.0095722900000000, 0.0000000000000000, 0.0191150800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0083394500000000 ] - [ -0.0007153000000000, -0.0001949700000000, 0.0086474000000000 ] - [ 0.0007153000000000, -0.0001949700000000, 0.0086474000000000 ] - [ 0.0000000000000000, -0.0001799800000000, 0.0076262900000000 ] - [ -0.0007153000000000, 0.0001949700000000, 0.0086474000000000 ] - [ 0.0007153000000000, 0.0001949700000000, 0.0086474000000000 ] - [ 0.0000000000000000, 0.0001799800000000, 0.0076262900000000 ] - [ -0.0001298000000000, 0.0000000000000000, 0.0072961000000000 ] - [ 0.0001298000000000, 0.0000000000000000, 0.0072961000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077303800000000 ] - [ -0.0000494800000000, -0.0000324900000000, 0.0074654800000000 ] - [ 0.0000494800000000, -0.0000324900000000, 0.0074654800000000 ] - [ 0.0000000000000000, -0.0001037500000000, 0.0077823600000000 ] - [ -0.0000494800000000, 0.0000324900000000, 0.0074654800000000 ] - [ 0.0000494800000000, 0.0000324900000000, 0.0074654800000000 ] - [ 0.0000000000000000, 0.0001037500000000, 0.0077823600000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007128800000000, 0.0000000000000000, 0.0007486900000000 ] - [ -0.0002545000000000, 0.0000000000000000, 0.0011407800000000 ] - [ -0.0002435200000000, 0.0000000000000000, 0.0003012700000000 ] - [ 0.0001183700000000, 0.0000064100000000, 0.0007220300000000 ] - [ -0.0000582400000000, -0.0000385400000000, 0.0007775600000000 ] - [ -0.0000517500000000, 0.0000548500000000, 0.0006692900000000 ] - [ 0.0001183700000000, -0.0000064100000000, 0.0007220300000000 ] - [ -0.0000582400000000, 0.0000385400000000, 0.0007775600000000 ] - [ -0.0000517500000000, -0.0000548500000000, 0.0006692900000000 ] - [ 0.0008776100000000, 0.0000000000000000, 0.0007247100000000 ] - [ -0.0004575600000000, 0.0000000000000000, 0.0005333900000000 ] - [ -0.0004487200000000, 0.0000000000000000, 0.0009036300000000 ] - [ 0.0007074800000000, 0.0000064200000000, 0.0007217600000000 ] - [ -0.0004611400000000, -0.0002980900000000, 0.0006886700000000 ] - [ -0.0004558600000000, 0.0003154700000000, 0.0007555600000000 ] - [ 0.0007074800000000, -0.0000064200000000, 0.0007217600000000 ] - [ -0.0004611400000000, 0.0002980900000000, 0.0006886700000000 ] - [ -0.0004558600000000, -0.0003154700000000, 0.0007555600000000 ] - [ 0.0008485100000000, 0.0001561100000000, -0.0008993200000000 ] - [ 0.0008918300000000, -0.0001285000000000, -0.0005699900000000 ] - [ -0.0006072600000000, -0.0000077900000000, -0.0007226800000000 ] - [ 0.0001721400000000, 0.0000000000000000, -0.0007104900000000 ] - [ 0.0001846900000000, 0.0000000000000000, -0.0007314800000000 ] - [ -0.0002598400000000, 0.0000000000000000, -0.0007244900000000 ] - [ 0.0008485100000000, -0.0001561100000000, -0.0008993200000000 ] - [ 0.0008918300000000, 0.0001285000000000, -0.0005699900000000 ] - [ -0.0006072600000000, 0.0000077900000000, -0.0007226800000000 ] - [ 0.0001562900000000, -0.0001208400000000, -0.0002732700000000 ] - [ 0.0001621400000000, 0.0001043400000000, -0.0011696200000000 ] - [ -0.0001607500000000, -0.0000065700000000, -0.0007213300000000 ] - [ 0.0000701700000000, 0.0000000000000000, -0.0006290900000000 ] - [ 0.0000797800000000, 0.0000000000000000, -0.0008077700000000 ] - [ -0.0001599800000000, 0.0000000000000000, -0.0007225100000000 ] - [ 0.0001562900000000, 0.0001208400000000, -0.0002732700000000 ] - [ 0.0001621400000000, -0.0001043400000000, -0.0011696200000000 ] - [ -0.0001607500000000, 0.0000065700000000, -0.0007213300000000 ] - [ 0.0006861800000000, 0.0002508400000000, -0.0000000800000000 ] - [ -0.0002451700000000, 0.0002888300000000, -0.0000931700000000 ] - [ -0.0004960500000000, 0.0002374100000000, 0.0000751200000000 ] - [ 0.0002860800000000, 0.0000000000000000, 0.0000192400000000 ] - [ 0.0000052000000000, 0.0000000000000000, -0.0001332700000000 ] - [ -0.0002712300000000, 0.0000000000000000, 0.0001549400000000 ] - [ 0.0006861800000000, -0.0002508400000000, -0.0000000800000000 ] - [ -0.0002451700000000, -0.0002888300000000, -0.0000931700000000 ] - [ -0.0004960500000000, -0.0002374100000000, 0.0000751200000000 ] - [ 0.0046209500000000, 0.0002153300000000, -0.0000273300000000 ] - [ -0.0005770900000000, -0.0004056900000000, -0.0002568100000000 ] - [ -0.0008296800000000, 0.0009292100000000, 0.0002317200000000 ] - [ 0.0002910500000000, 0.0000000000000000, 0.0000218300000000 ] - [ -0.0001438700000000, 0.0000000000000000, -0.0002130000000000 ] - [ -0.0004194500000000, 0.0000000000000000, 0.0002294400000000 ] - [ 0.0046209500000000, -0.0002153300000000, -0.0000273300000000 ] - [ -0.0005770900000000, 0.0004056900000000, -0.0002568100000000 ] - [ -0.0008296800000000, -0.0009292100000000, 0.0002317200000000 ] - [ 0.0001304900000000, 0.0000000000000000, -0.0001592100000000 ] - [ -0.0001451200000000, 0.0000000000000000, 0.0001402600000000 ] - [ 0.0000089500000000, 0.0000000000000000, -0.0000191700000000 ] - [ 0.0001477900000000, -0.0000240500000000, -0.0000704900000000 ] - [ -0.0001036200000000, -0.0005035100000000, 0.0000904000000000 ] - [ 0.0000010400000000, -0.0002508000000000, 0.0000018200000000 ] - [ 0.0001477900000000, 0.0000240500000000, -0.0000704900000000 ] - [ -0.0001036200000000, 0.0005035100000000, 0.0000904000000000 ] - [ 0.0000010400000000, 0.0002508000000000, 0.0000018200000000 ] - [ 0.0143971500000000, 0.0000000000000000, -0.0092112400000000 ] - [ 0.0146804700000000, 0.0000000000000000, 0.0096849400000000 ] - [ -0.0015995600000000, 0.0000000000000000, -0.0000221800000000 ] - [ 0.0002337700000000, 0.0003933200000000, -0.0007388300000000 ] - [ -0.0000141400000000, -0.0009182200000000, 0.0007562200000000 ] - [ -0.0000748900000000, -0.0002500100000000, -0.0000009900000000 ] - [ 0.0002337700000000, -0.0003933200000000, -0.0007388300000000 ] - [ -0.0000141400000000, 0.0009182200000000, 0.0007562200000000 ] - [ -0.0000748900000000, 0.0002500100000000, -0.0000009900000000 ] - [ -0.0524882600000000, 0.0000000000000000, -0.0080893300000000 ] - [ 0.0055964500000000, 0.0000000000000000, -0.0067766200000000 ] - [ 0.0054801900000000, 0.0000000000000000, -0.0085170200000000 ] - [ -0.0012331100000000, -0.0000654300000000, -0.0076489800000000 ] - [ 0.0002797800000000, 0.0002418300000000, -0.0077422800000000 ] - [ 0.0002200900000000, -0.0004045300000000, -0.0075587500000000 ] - [ -0.0012331100000000, 0.0000654300000000, -0.0076489800000000 ] - [ 0.0002797800000000, -0.0002418300000000, -0.0077422800000000 ] - [ 0.0002200900000000, 0.0004045300000000, -0.0075587500000000 ] - [ -0.0003611800000000, 0.0000000000000000, -0.0076595700000000 ] - [ 0.0003234000000000, 0.0000000000000000, -0.0075058700000000 ] - [ 0.0002255800000000, 0.0000000000000000, -0.0078232900000000 ] - [ -0.0003415100000000, -0.0000620800000000, -0.0076509300000000 ] - [ 0.0003018900000000, 0.0001078100000000, -0.0075233000000000 ] - [ 0.0002406500000000, -0.0002695600000000, -0.0077941300000000 ] - [ -0.0003415100000000, 0.0000620800000000, -0.0076509300000000 ] - [ 0.0003018900000000, -0.0001078100000000, -0.0075233000000000 ] - [ 0.0002406500000000, 0.0002695600000000, -0.0077941300000000 ] - [ -0.0000519000000000, -0.0002162900000000, 0.0082985800000000 ] - [ -0.0001140300000000, 0.0003795900000000, 0.0070018000000000 ] - [ 0.0003991600000000, 0.0000619000000000, 0.0076610100000000 ] - [ -0.0001216600000000, 0.0000000000000000, 0.0076919400000000 ] - [ -0.0002224300000000, 0.0000000000000000, 0.0076286100000000 ] - [ 0.0003835100000000, 0.0000000000000000, 0.0076663500000000 ] - [ -0.0000519000000000, 0.0002162900000000, 0.0082985800000000 ] - [ -0.0001140300000000, -0.0003795900000000, 0.0070018000000000 ] - [ 0.0003991600000000, -0.0000619000000000, 0.0076610100000000 ] - [ 0.0008980800000000, -0.0019178100000000, 0.0052074300000000 ] - [ 0.0008288600000000, 0.0020816600000000, 0.0100901700000000 ] - [ 0.0011274700000000, 0.0000632700000000, 0.0076536300000000 ] - [ -0.0003059800000000, 0.0000000000000000, 0.0080517400000000 ] - [ -0.0004062300000000, 0.0000000000000000, 0.0072681500000000 ] - [ 0.0004150200000000, 0.0000000000000000, 0.0076646800000000 ] - [ 0.0008980800000000, 0.0019178100000000, 0.0052074300000000 ] - [ 0.0008288600000000, -0.0020816600000000, 0.0100901700000000 ] - [ 0.0011274700000000, -0.0000632700000000, 0.0076536300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0095155400000000 ] - [ 0.0003893700000000, 0.0000000000000000, 0.0007145800000000 ] - [ -0.0003893700000000, 0.0000000000000000, 0.0007145800000000 ] - [ 0.0000000000000000, 0.0003893700000000, 0.0007145800000000 ] - [ 0.0001466000000000, 0.0001466000000000, 0.0008912500000000 ] - [ -0.0001466000000000, 0.0001466000000000, 0.0008912500000000 ] - [ 0.0000000000000000, -0.0003893700000000, 0.0007145800000000 ] - [ 0.0001466000000000, -0.0001466000000000, 0.0008912500000000 ] - [ -0.0001466000000000, -0.0001466000000000, 0.0008912500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012628600000000 ] - [ -0.0003674300000000, 0.0000000000000000, 0.0004720100000000 ] - [ 0.0003674300000000, 0.0000000000000000, 0.0004720100000000 ] - [ 0.0000000000000000, -0.0003674300000000, 0.0004720100000000 ] - [ -0.0004515200000000, -0.0004515200000000, 0.0004557300000000 ] - [ 0.0004515200000000, -0.0004515200000000, 0.0004557300000000 ] - [ 0.0000000000000000, 0.0003674300000000, 0.0004720100000000 ] - [ -0.0004515200000000, 0.0004515200000000, 0.0004557300000000 ] - [ 0.0004515200000000, 0.0004515200000000, 0.0004557300000000 ] - [ -0.0006291100000000, 0.0006291100000000, 0.0000580100000000 ] - [ 0.0006291100000000, 0.0006291100000000, 0.0000580100000000 ] - [ 0.0000000000000000, 0.0001385100000000, -0.0007148000000000 ] - [ -0.0001385100000000, 0.0000000000000000, -0.0007148000000000 ] - [ 0.0001385100000000, 0.0000000000000000, -0.0007148000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006964200000000 ] - [ -0.0006291100000000, -0.0006291100000000, 0.0000580100000000 ] - [ 0.0006291100000000, -0.0006291100000000, 0.0000580100000000 ] - [ 0.0000000000000000, -0.0001385100000000, -0.0007148000000000 ] - [ -0.0000891800000000, 0.0000891800000000, -0.0013590500000000 ] - [ 0.0000891800000000, 0.0000891800000000, -0.0013590500000000 ] - [ 0.0000000000000000, -0.0000005700000000, -0.0008745200000000 ] - [ 0.0000005700000000, 0.0000000000000000, -0.0008745200000000 ] - [ -0.0000005700000000, 0.0000000000000000, -0.0008745200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007842300000000 ] - [ -0.0000891800000000, -0.0000891800000000, -0.0013590500000000 ] - [ 0.0000891800000000, -0.0000891800000000, -0.0013590500000000 ] - [ 0.0000000000000000, 0.0000005700000000, -0.0008745200000000 ] - [ 0.0000000000000000, 0.0000315700000000, -0.0003572100000000 ] - [ 0.0004321000000000, -0.0000428300000000, -0.0001871200000000 ] - [ -0.0004321000000000, -0.0000428300000000, -0.0001871200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000708800000000 ] - [ 0.0000538200000000, 0.0000000000000000, 0.0001353900000000 ] - [ -0.0000538200000000, 0.0000000000000000, 0.0001353900000000 ] - [ 0.0000000000000000, -0.0000315700000000, -0.0003572100000000 ] - [ 0.0004321000000000, 0.0000428300000000, -0.0001871200000000 ] - [ -0.0004321000000000, 0.0000428300000000, -0.0001871200000000 ] - [ 0.0000000000000000, 0.0095150300000000, 0.0114521100000000 ] - [ -0.0008231300000000, 0.0005100500000000, 0.0010033000000000 ] - [ 0.0008231300000000, 0.0005100500000000, 0.0010033000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007036500000000 ] - [ -0.0001896100000000, 0.0000000000000000, -0.0000115400000000 ] - [ 0.0001896100000000, 0.0000000000000000, -0.0000115400000000 ] - [ 0.0000000000000000, -0.0095150300000000, 0.0114521100000000 ] - [ -0.0008231300000000, -0.0005100500000000, 0.0010033000000000 ] - [ 0.0008231300000000, -0.0005100500000000, 0.0010033000000000 ] - [ -0.0000315700000000, 0.0000000000000000, -0.0003572100000000 ] - [ 0.0000315700000000, 0.0000000000000000, -0.0003572100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000708800000000 ] - [ 0.0000428300000000, 0.0004321000000000, -0.0001871200000000 ] - [ -0.0000428300000000, 0.0004321000000000, -0.0001871200000000 ] - [ 0.0000000000000000, 0.0000538200000000, 0.0001353900000000 ] - [ 0.0000428300000000, -0.0004321000000000, -0.0001871200000000 ] - [ -0.0000428300000000, -0.0004321000000000, -0.0001871200000000 ] - [ 0.0000000000000000, -0.0000538200000000, 0.0001353900000000 ] - [ -0.0095150300000000, 0.0000000000000000, 0.0114521100000000 ] - [ 0.0095150300000000, 0.0000000000000000, 0.0114521100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007036500000000 ] - [ -0.0005100500000000, -0.0008231300000000, 0.0010033000000000 ] - [ 0.0005100500000000, -0.0008231300000000, 0.0010033000000000 ] - [ 0.0000000000000000, -0.0001896100000000, -0.0000115400000000 ] - [ -0.0005100500000000, 0.0008231300000000, 0.0010033000000000 ] - [ 0.0005100500000000, 0.0008231300000000, 0.0010033000000000 ] - [ 0.0000000000000000, 0.0001896100000000, -0.0000115400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0692027700000000 ] - [ -0.0008802700000000, 0.0000000000000000, -0.0091502400000000 ] - [ 0.0008802700000000, 0.0000000000000000, -0.0091502400000000 ] - [ 0.0000000000000000, -0.0008802700000000, -0.0091502400000000 ] - [ 0.0000661800000000, 0.0000661800000000, -0.0081200400000000 ] - [ -0.0000661800000000, 0.0000661800000000, -0.0081200400000000 ] - [ 0.0000000000000000, 0.0008802700000000, -0.0091502400000000 ] - [ 0.0000661800000000, -0.0000661800000000, -0.0081200400000000 ] - [ -0.0000661800000000, -0.0000661800000000, -0.0081200400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0069860900000000 ] - [ -0.0001686600000000, 0.0000000000000000, -0.0072045800000000 ] - [ 0.0001686600000000, 0.0000000000000000, -0.0072045800000000 ] - [ 0.0000000000000000, -0.0001686600000000, -0.0072045800000000 ] - [ -0.0001646500000000, -0.0001646500000000, -0.0072240400000000 ] - [ 0.0001646500000000, -0.0001646500000000, -0.0072240400000000 ] - [ 0.0000000000000000, 0.0001686600000000, -0.0072045800000000 ] - [ -0.0001646500000000, 0.0001646500000000, -0.0072240400000000 ] - [ 0.0001646500000000, 0.0001646500000000, -0.0072240400000000 ] - [ 0.0006199700000000, -0.0006199700000000, 0.0087430800000000 ] - [ -0.0006199700000000, -0.0006199700000000, 0.0087430800000000 ] - [ 0.0000000000000000, -0.0000180200000000, 0.0076167400000000 ] - [ 0.0000180200000000, 0.0000000000000000, 0.0076167400000000 ] - [ -0.0000180200000000, 0.0000000000000000, 0.0076167400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075284900000000 ] - [ 0.0006199700000000, 0.0006199700000000, 0.0087430800000000 ] - [ -0.0006199700000000, 0.0006199700000000, 0.0087430800000000 ] - [ 0.0000000000000000, 0.0000180200000000, 0.0076167400000000 ] - [ -0.0024748600000000, 0.0024748600000000, 0.0087785300000000 ] - [ 0.0024748600000000, 0.0024748600000000, 0.0087785300000000 ] - [ 0.0000000000000000, -0.0003787800000000, 0.0072050300000000 ] - [ 0.0003787800000000, 0.0000000000000000, 0.0072050300000000 ] - [ -0.0003787800000000, 0.0000000000000000, 0.0072050300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077840500000000 ] - [ -0.0024748600000000, -0.0024748600000000, 0.0087785300000000 ] - [ 0.0024748600000000, -0.0024748600000000, 0.0087785300000000 ] - [ 0.0000000000000000, 0.0003787800000000, 0.0072050300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0085016100000000 ] - [ -0.0003910800000000, 0.0000000000000000, 0.0007295200000000 ] - [ 0.0003910800000000, 0.0000000000000000, 0.0007295200000000 ] - [ 0.0000000000000000, -0.0003910800000000, 0.0007295200000000 ] - [ -0.0001418900000000, -0.0001418900000000, 0.0005560200000000 ] - [ 0.0001418900000000, -0.0001418900000000, 0.0005560200000000 ] - [ 0.0000000000000000, 0.0003910800000000, 0.0007295200000000 ] - [ -0.0001418900000000, 0.0001418900000000, 0.0005560200000000 ] - [ 0.0001418900000000, 0.0001418900000000, 0.0005560200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026930900000000 ] - [ 0.0003708800000000, 0.0000000000000000, 0.0009730600000000 ] - [ -0.0003708800000000, 0.0000000000000000, 0.0009730600000000 ] - [ 0.0000000000000000, 0.0003708800000000, 0.0009730600000000 ] - [ 0.0004576200000000, 0.0004576200000000, 0.0009921800000000 ] - [ -0.0004576200000000, 0.0004576200000000, 0.0009921800000000 ] - [ 0.0000000000000000, -0.0003708800000000, 0.0009730600000000 ] - [ 0.0004576200000000, -0.0004576200000000, 0.0009921800000000 ] - [ -0.0004576200000000, -0.0004576200000000, 0.0009921800000000 ] - [ 0.0006263300000000, -0.0006263300000000, -0.0015103100000000 ] - [ -0.0006263300000000, -0.0006263300000000, -0.0015103100000000 ] - [ 0.0000000000000000, -0.0001387500000000, -0.0007266600000000 ] - [ 0.0001387500000000, 0.0000000000000000, -0.0007266600000000 ] - [ -0.0001387500000000, 0.0000000000000000, -0.0007266600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007499800000000 ] - [ 0.0006263300000000, 0.0006263300000000, -0.0015103100000000 ] - [ -0.0006263300000000, 0.0006263300000000, -0.0015103100000000 ] - [ 0.0000000000000000, 0.0001387500000000, -0.0007266600000000 ] - [ 0.0000944100000000, -0.0000944100000000, -0.0000833000000000 ] - [ -0.0000944100000000, -0.0000944100000000, -0.0000833000000000 ] - [ 0.0000000000000000, -0.0000010100000000, -0.0005666700000000 ] - [ 0.0000010100000000, 0.0000000000000000, -0.0005666700000000 ] - [ -0.0000010100000000, 0.0000000000000000, -0.0005666700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006615300000000 ] - [ 0.0000944100000000, 0.0000944100000000, -0.0000833000000000 ] - [ -0.0000944100000000, 0.0000944100000000, -0.0000833000000000 ] - [ 0.0000000000000000, 0.0000010100000000, -0.0005666700000000 ] - [ 0.0000000000000000, 0.0000825900000000, 0.0003505400000000 ] - [ -0.0005713400000000, 0.0001809400000000, 0.0001892200000000 ] - [ 0.0005713400000000, 0.0001809400000000, 0.0001892200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000693200000000 ] - [ -0.0001655700000000, 0.0000000000000000, -0.0001228900000000 ] - [ 0.0001655700000000, 0.0000000000000000, -0.0001228900000000 ] - [ 0.0000000000000000, -0.0000825900000000, 0.0003505400000000 ] - [ -0.0005713400000000, -0.0001809400000000, 0.0001892200000000 ] - [ 0.0005713400000000, -0.0001809400000000, 0.0001892200000000 ] - [ 0.0000000000000000, -0.0091078200000000, -0.0113511300000000 ] - [ 0.0006874600000000, -0.0003702900000000, -0.0010016500000000 ] - [ -0.0006874600000000, -0.0003702900000000, -0.0010016500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006978100000000 ] - [ 0.0000761100000000, 0.0000000000000000, 0.0000229500000000 ] - [ -0.0000761100000000, 0.0000000000000000, 0.0000229500000000 ] - [ 0.0000000000000000, 0.0091078200000000, -0.0113511300000000 ] - [ 0.0006874600000000, 0.0003702900000000, -0.0010016500000000 ] - [ -0.0006874600000000, 0.0003702900000000, -0.0010016500000000 ] - [ -0.0000825900000000, 0.0000000000000000, 0.0003505400000000 ] - [ 0.0000825900000000, 0.0000000000000000, 0.0003505400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000693200000000 ] - [ -0.0001809400000000, -0.0005713400000000, 0.0001892200000000 ] - [ 0.0001809400000000, -0.0005713400000000, 0.0001892200000000 ] - [ 0.0000000000000000, -0.0001655700000000, -0.0001228900000000 ] - [ -0.0001809400000000, 0.0005713400000000, 0.0001892200000000 ] - [ 0.0001809400000000, 0.0005713400000000, 0.0001892200000000 ] - [ 0.0000000000000000, 0.0001655700000000, -0.0001228900000000 ] - [ 0.0091078200000000, 0.0000000000000000, -0.0113511300000000 ] - [ -0.0091078200000000, 0.0000000000000000, -0.0113511300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006978100000000 ] - [ 0.0003702900000000, 0.0006874600000000, -0.0010016500000000 ] - [ -0.0003702900000000, 0.0006874600000000, -0.0010016500000000 ] - [ 0.0000000000000000, 0.0000761100000000, 0.0000229500000000 ] - [ 0.0003702900000000, -0.0006874600000000, -0.0010016500000000 ] - [ -0.0003702900000000, -0.0006874600000000, -0.0010016500000000 ] - [ 0.0000000000000000, -0.0000761100000000, 0.0000229500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0539431900000000 ] - [ 0.0008614700000000, 0.0000000000000000, -0.0061374200000000 ] - [ -0.0008614700000000, 0.0000000000000000, -0.0061374200000000 ] - [ 0.0000000000000000, 0.0008614700000000, -0.0061374200000000 ] - [ -0.0001168000000000, -0.0001168000000000, -0.0071688800000000 ] - [ 0.0001168000000000, -0.0001168000000000, -0.0071688800000000 ] - [ 0.0000000000000000, -0.0008614700000000, -0.0061374200000000 ] - [ -0.0001168000000000, 0.0001168000000000, -0.0071688800000000 ] - [ 0.0001168000000000, 0.0001168000000000, -0.0071688800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0083325400000000 ] - [ 0.0001583500000000, 0.0000000000000000, -0.0081085300000000 ] - [ -0.0001583500000000, 0.0000000000000000, -0.0081085300000000 ] - [ 0.0000000000000000, 0.0001583500000000, -0.0081085300000000 ] - [ 0.0001149000000000, 0.0001149000000000, -0.0080943700000000 ] - [ -0.0001149000000000, 0.0001149000000000, -0.0080943700000000 ] - [ 0.0000000000000000, -0.0001583500000000, -0.0081085300000000 ] - [ 0.0001149000000000, -0.0001149000000000, -0.0080943700000000 ] - [ -0.0001149000000000, -0.0001149000000000, -0.0080943700000000 ] - [ -0.0006718900000000, 0.0006718900000000, 0.0065507900000000 ] - [ 0.0006718900000000, 0.0006718900000000, 0.0065507900000000 ] - [ 0.0000000000000000, 0.0000291500000000, 0.0076894900000000 ] - [ -0.0000291500000000, 0.0000000000000000, 0.0076894900000000 ] - [ 0.0000291500000000, 0.0000000000000000, 0.0076894900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077775100000000 ] - [ -0.0006718900000000, -0.0006718900000000, 0.0065507900000000 ] - [ 0.0006718900000000, -0.0006718900000000, 0.0065507900000000 ] - [ 0.0000000000000000, -0.0000291500000000, 0.0076894900000000 ] - [ 0.0024136100000000, -0.0024136100000000, 0.0065063400000000 ] - [ -0.0024136100000000, -0.0024136100000000, 0.0065063400000000 ] - [ 0.0000000000000000, 0.0003895500000000, 0.0080880800000000 ] - [ -0.0003895500000000, 0.0000000000000000, 0.0080880800000000 ] - [ 0.0003895500000000, 0.0000000000000000, 0.0080880800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075102700000000 ] - [ 0.0024136100000000, 0.0024136100000000, 0.0065063400000000 ] - [ -0.0024136100000000, 0.0024136100000000, 0.0065063400000000 ] - [ 0.0000000000000000, -0.0003895500000000, 0.0080880800000000 ]