# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f3c38eff-0da4-4f59-abde-8cbbd0417b4c/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 LiBeP / P4/nmm (129) / materials id 9915](https://mdr.nims.go.jp/datasets/f3e86e96-f959-4a30-b631-1b6bfb88ef12) ## 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: - [ 3.584522750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.584522750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.954590590000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.351238150000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.648761850000000 ] mass: 6.941000 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: P # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.780664640000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.219335360000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.278977166486110, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.278977166486110, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167937658330260 ] # c*unit_cell: lattice: - [ 3.584522750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.584522750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.954590590000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.351238150000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.648761850000000 ] mass: 6.941000 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 3 - symbol: Be # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.780664640000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.219335360000000 ] mass: 30.973762 reduced_to: 6supercell: lattice: - [ 10.753568250000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.753568250000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.909181179999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.175619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.675619075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.324380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.824380925000000 ] mass: 6.941000 reduced_to: 19 - symbol: Be # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: Be # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 9.012182 reduced_to: 55 - symbol: P # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.390332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.890332320000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.109667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.609667680000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.609667680000000 ] mass: 30.973762 reduced_to: 91born_effective_charge:- # 1 (Li) - [ 1.263856070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.263856070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.339679060000000 ]- # 2 (Li) - [ 1.263856070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.263856070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.339679060000000 ]- # 3 (Be) - [ 1.552181230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.552181230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.381406760000000 ]- # 4 (Be) - [ 1.552181230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.552181230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.381406760000000 ]- # 5 (P) - [ -2.816037290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.816037290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.721085820000000 ]- # 6 (P) - [ -2.816037290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.816037290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.721085820000001 ]dielectric_constant: - [ 9.809939090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.809939090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.252590300000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0188562800000000, 0.0000000000000000, 0.0000842800000000 ] - [ 0.0012623400000000, 0.0000000000000000, -0.0000249600000000 ] - [ 0.0012539200000000, 0.0000000000000000, -0.0000940700000000 ] - [ -0.0010115500000000, -0.0000060700000000, -0.0001120700000000 ] - [ 0.0005783900000000, 0.0002831700000000, 0.0001249800000000 ] - [ 0.0005795000000000, -0.0002874900000000, -0.0002424300000000 ] - [ -0.0010115500000000, 0.0000060700000000, -0.0001120700000000 ] - [ 0.0005783900000000, -0.0002831700000000, 0.0001249800000000 ] - [ 0.0005795000000000, 0.0002874900000000, -0.0002424300000000 ] - [ 0.0001278700000000, 0.0000000000000000, -0.0000408900000000 ] - [ -0.0000689500000000, 0.0000000000000000, -0.0001396600000000 ] - [ -0.0000654100000000, 0.0000000000000000, 0.0001271700000000 ] - [ 0.0000672200000000, -0.0000008300000000, -0.0000118100000000 ] - [ -0.0000532600000000, -0.0000675000000000, -0.0001234900000000 ] - [ -0.0000546700000000, 0.0000705700000000, 0.0000760200000000 ] - [ 0.0000672200000000, 0.0000008300000000, -0.0000118100000000 ] - [ -0.0000532600000000, 0.0000675000000000, -0.0001234900000000 ] - [ -0.0000546700000000, -0.0000705700000000, 0.0000760200000000 ] - [ 0.0005939700000000, -0.0010404200000000, -0.0014122200000000 ] - [ 0.0005915300000000, 0.0010529900000000, 0.0015928800000000 ] - [ 0.0001535100000000, 0.0000041200000000, 0.0000495700000000 ] - [ -0.0000411500000000, 0.0000000000000000, -0.0000833400000000 ] - [ -0.0000349800000000, 0.0000000000000000, 0.0002522100000000 ] - [ 0.0000879200000000, 0.0000000000000000, 0.0000682600000000 ] - [ 0.0005939700000000, 0.0010404200000000, -0.0014122200000000 ] - [ 0.0005915300000000, -0.0010529900000000, 0.0015928800000000 ] - [ 0.0001535100000000, -0.0000041200000000, 0.0000495700000000 ] - [ -0.0002158800000000, 0.0000003200000000, 0.0003513900000000 ] - [ -0.0002107900000000, 0.0000090100000000, -0.0003150100000000 ] - [ 0.0004233100000000, 0.0000050700000000, 0.0000112700000000 ] - [ -0.0002317000000000, 0.0000000000000000, 0.0001749600000000 ] - [ -0.0002295800000000, 0.0000000000000000, -0.0001008000000000 ] - [ 0.0005237000000000, 0.0000000000000000, 0.0000200100000000 ] - [ -0.0002158800000000, -0.0000003200000000, 0.0003513900000000 ] - [ -0.0002107900000000, -0.0000090100000000, -0.0003150100000000 ] - [ 0.0004233100000000, -0.0000050700000000, 0.0000112700000000 ] - [ -0.0026707200000000, -0.0000144000000000, 0.0000107800000000 ] - [ 0.0010063200000000, -0.0004710900000000, 0.0000293000000000 ] - [ 0.0010032600000000, 0.0004802200000000, -0.0000271300000000 ] - [ -0.0006341600000000, 0.0000000000000000, -0.0000020800000000 ] - [ 0.0003427100000000, 0.0000000000000000, 0.0002191900000000 ] - [ 0.0003373500000000, 0.0000000000000000, -0.0002192200000000 ] - [ -0.0026707200000000, 0.0000144000000000, 0.0000107800000000 ] - [ 0.0010063200000000, 0.0004710900000000, 0.0000293000000000 ] - [ 0.0010032600000000, -0.0004802200000000, -0.0000271300000000 ] - [ 0.0004411200000000, -0.0000051000000000, 0.0000002200000000 ] - [ -0.0000820000000000, 0.0000979400000000, 0.0001118600000000 ] - [ -0.0000774100000000, -0.0000947300000000, -0.0001123300000000 ] - [ 0.0000655200000000, 0.0000000000000000, -0.0000002700000000 ] - [ -0.0000362200000000, 0.0000000000000000, 0.0000406800000000 ] - [ -0.0000336100000000, 0.0000000000000000, -0.0000437200000000 ] - [ 0.0004411200000000, 0.0000051000000000, 0.0000002200000000 ] - [ -0.0000820000000000, -0.0000979400000000, 0.0001118600000000 ] - [ -0.0000774100000000, 0.0000947300000000, -0.0001123300000000 ] - [ 0.0017819900000000, 0.0000000000000000, 0.0039308700000000 ] - [ 0.0017978500000000, 0.0000000000000000, -0.0039781400000000 ] - [ 0.0004365200000000, 0.0000000000000000, -0.0000002800000000 ] - [ -0.0007440900000000, -0.0009705000000000, 0.0011439000000000 ] - [ -0.0007354300000000, 0.0009715400000000, -0.0011489600000000 ] - [ 0.0004039700000000, 0.0000001100000000, 0.0000017900000000 ] - [ -0.0007440900000000, 0.0009705000000000, 0.0011439000000000 ] - [ -0.0007354300000000, -0.0009715400000000, -0.0011489600000000 ] - [ 0.0004039700000000, -0.0000001100000000, 0.0000017900000000 ] - [ -0.0004856200000000, 0.0000000000000000, -0.0004299500000000 ] - [ -0.0004916400000000, 0.0000000000000000, 0.0004345800000000 ] - [ 0.0003899000000000, 0.0000000000000000, -0.0000004900000000 ] - [ -0.0000822400000000, 0.0000245400000000, -0.0000853800000000 ] - [ -0.0000778100000000, -0.0000273600000000, 0.0000858800000000 ] - [ 0.0001488700000000, -0.0000008800000000, -0.0000021900000000 ] - [ -0.0000822400000000, -0.0000245400000000, -0.0000853800000000 ] - [ -0.0000778100000000, 0.0000273600000000, 0.0000858800000000 ] - [ 0.0001488700000000, 0.0000008800000000, -0.0000021900000000 ] - [ 0.0020063300000000, 0.0000000000000000, 0.0003129200000000 ] - [ -0.0003697400000000, 0.0000000000000000, -0.0000333300000000 ] - [ -0.0003655900000000, 0.0000000000000000, 0.0007146800000000 ] - [ 0.0002441600000000, 0.0000010100000000, 0.0003362000000000 ] - [ -0.0001439800000000, -0.0000843500000000, 0.0001165200000000 ] - [ -0.0001430900000000, 0.0000852600000000, 0.0005692900000000 ] - [ 0.0002441600000000, -0.0000010100000000, 0.0003362000000000 ] - [ -0.0001439800000000, 0.0000843500000000, 0.0001165200000000 ] - [ -0.0001430900000000, -0.0000852600000000, 0.0005692900000000 ] - [ 0.0011339900000000, 0.0000000000000000, 0.0003483800000000 ] - [ -0.0007674300000000, 0.0000000000000000, 0.0010465300000000 ] - [ -0.0007683500000000, 0.0000000000000000, -0.0003460800000000 ] - [ 0.0010711000000000, -0.0000011400000000, 0.0003487800000000 ] - [ -0.0007164700000000, -0.0004827200000000, 0.0010971600000000 ] - [ -0.0007192600000000, 0.0004869500000000, -0.0004151000000000 ] - [ 0.0010711000000000, 0.0000011400000000, 0.0003487800000000 ] - [ -0.0007164700000000, 0.0004827200000000, 0.0010971600000000 ] - [ -0.0007192600000000, -0.0004869500000000, -0.0004151000000000 ] - [ 0.0032501700000000, -0.0022247800000000, -0.0002749400000000 ] - [ 0.0033466400000000, 0.0023325200000000, -0.0004748100000000 ] - [ -0.0005701700000000, -0.0000029500000000, -0.0003484300000000 ] - [ 0.0002444600000000, 0.0000000000000000, -0.0005444800000000 ] - [ 0.0002359200000000, 0.0000000000000000, -0.0001402700000000 ] - [ -0.0003551700000000, 0.0000000000000000, -0.0003473800000000 ] - [ 0.0032501700000000, 0.0022247800000000, -0.0002749400000000 ] - [ 0.0033466400000000, -0.0023325200000000, -0.0004748100000000 ] - [ -0.0005701700000000, 0.0000029500000000, -0.0003484300000000 ] - [ 0.0002712100000000, -0.0002054900000000, -0.0005591400000000 ] - [ 0.0002755500000000, 0.0002104300000000, -0.0001348600000000 ] - [ -0.0002227900000000, -0.0000000900000000, -0.0003458900000000 ] - [ 0.0001311500000000, 0.0000000000000000, -0.0003762200000000 ] - [ 0.0001304700000000, 0.0000000000000000, -0.0003104100000000 ] - [ -0.0002907400000000, 0.0000000000000000, -0.0003418800000000 ] - [ 0.0002712100000000, 0.0002054900000000, -0.0005591400000000 ] - [ 0.0002755500000000, -0.0002104300000000, -0.0001348600000000 ] - [ -0.0002227900000000, 0.0000000900000000, -0.0003458900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0298126600000000 ] - [ -0.0000336800000000, 0.0000000000000000, -0.0004203700000000 ] - [ 0.0000336800000000, 0.0000000000000000, -0.0004203700000000 ] - [ 0.0000000000000000, -0.0000336800000000, -0.0004203700000000 ] - [ -0.0002039000000000, -0.0002039000000000, -0.0002119300000000 ] - [ 0.0002039000000000, -0.0002039000000000, -0.0002119300000000 ] - [ 0.0000000000000000, 0.0000336800000000, -0.0004203700000000 ] - [ -0.0002039000000000, 0.0002039000000000, -0.0002119300000000 ] - [ 0.0002039000000000, 0.0002039000000000, -0.0002119300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013628700000000 ] - [ 0.0001335700000000, 0.0000000000000000, 0.0003381400000000 ] - [ -0.0001335700000000, 0.0000000000000000, 0.0003381400000000 ] - [ 0.0000000000000000, 0.0001335700000000, 0.0003381400000000 ] - [ 0.0001110400000000, 0.0001110400000000, 0.0001410100000000 ] - [ -0.0001110400000000, 0.0001110400000000, 0.0001410100000000 ] - [ 0.0000000000000000, -0.0001335700000000, 0.0003381400000000 ] - [ 0.0001110400000000, -0.0001110400000000, 0.0001410100000000 ] - [ -0.0001110400000000, -0.0001110400000000, 0.0001410100000000 ] - [ -0.0015630400000000, 0.0015630400000000, 0.0004992500000000 ] - [ 0.0015630400000000, 0.0015630400000000, 0.0004992500000000 ] - [ 0.0000000000000000, 0.0001641400000000, -0.0002334900000000 ] - [ -0.0001641400000000, 0.0000000000000000, -0.0002334900000000 ] - [ 0.0001641400000000, 0.0000000000000000, -0.0002334900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001419900000000 ] - [ -0.0015630400000000, -0.0015630400000000, 0.0004992500000000 ] - [ 0.0015630400000000, -0.0015630400000000, 0.0004992500000000 ] - [ 0.0000000000000000, -0.0001641400000000, -0.0002334900000000 ] - [ 0.0003359700000000, -0.0003359700000000, 0.0002969700000000 ] - [ -0.0003359700000000, -0.0003359700000000, 0.0002969700000000 ] - [ 0.0000000000000000, -0.0001706100000000, 0.0001568000000000 ] - [ 0.0001706100000000, 0.0000000000000000, 0.0001568000000000 ] - [ -0.0001706100000000, 0.0000000000000000, 0.0001568000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001255400000000 ] - [ 0.0003359700000000, 0.0003359700000000, 0.0002969700000000 ] - [ -0.0003359700000000, 0.0003359700000000, 0.0002969700000000 ] - [ 0.0000000000000000, 0.0001706100000000, 0.0001568000000000 ] - [ 0.0000000000000000, -0.0036024900000000, 0.0026230900000000 ] - [ 0.0001244500000000, -0.0001389600000000, 0.0006014100000000 ] - [ -0.0001244500000000, -0.0001389600000000, 0.0006014100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001921800000000 ] - [ -0.0001295400000000, 0.0000000000000000, 0.0000915700000000 ] - [ 0.0001295400000000, 0.0000000000000000, 0.0000915700000000 ] - [ 0.0000000000000000, 0.0036024900000000, 0.0026230900000000 ] - [ 0.0001244500000000, 0.0001389600000000, 0.0006014100000000 ] - [ -0.0001244500000000, 0.0001389600000000, 0.0006014100000000 ] - [ 0.0000000000000000, 0.0017004900000000, 0.0007407600000000 ] - [ 0.0001060100000000, 0.0002169200000000, -0.0001187800000000 ] - [ -0.0001060100000000, 0.0002169200000000, -0.0001187800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003881400000000 ] - [ 0.0000337500000000, 0.0000000000000000, -0.0000100100000000 ] - [ -0.0000337500000000, 0.0000000000000000, -0.0000100100000000 ] - [ 0.0000000000000000, -0.0017004900000000, 0.0007407600000000 ] - [ 0.0001060100000000, -0.0002169200000000, -0.0001187800000000 ] - [ -0.0001060100000000, -0.0002169200000000, -0.0001187800000000 ] - [ 0.0036024900000000, 0.0000000000000000, 0.0026230900000000 ] - [ -0.0036024900000000, 0.0000000000000000, 0.0026230900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001921800000000 ] - [ 0.0001389600000000, 0.0001244500000000, 0.0006014100000000 ] - [ -0.0001389600000000, 0.0001244500000000, 0.0006014100000000 ] - [ 0.0000000000000000, -0.0001295400000000, 0.0000915700000000 ] - [ 0.0001389600000000, -0.0001244500000000, 0.0006014100000000 ] - [ -0.0001389600000000, -0.0001244500000000, 0.0006014100000000 ] - [ 0.0000000000000000, 0.0001295400000000, 0.0000915700000000 ] - [ -0.0017004900000000, 0.0000000000000000, 0.0007407600000000 ] - [ 0.0017004900000000, 0.0000000000000000, 0.0007407600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003881400000000 ] - [ -0.0002169200000000, 0.0001060100000000, -0.0001187800000000 ] - [ 0.0002169200000000, 0.0001060100000000, -0.0001187800000000 ] - [ 0.0000000000000000, 0.0000337500000000, -0.0000100100000000 ] - [ -0.0002169200000000, -0.0001060100000000, -0.0001187800000000 ] - [ 0.0002169200000000, -0.0001060100000000, -0.0001187800000000 ] - [ 0.0000000000000000, -0.0000337500000000, -0.0000100100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0117492200000000 ] - [ -0.0004751000000000, 0.0000000000000000, 0.0003564700000000 ] - [ 0.0004751000000000, 0.0000000000000000, 0.0003564700000000 ] - [ 0.0000000000000000, -0.0004751000000000, 0.0003564700000000 ] - [ -0.0000455900000000, -0.0000455900000000, 0.0004112200000000 ] - [ 0.0000455900000000, -0.0000455900000000, 0.0004112200000000 ] - [ 0.0000000000000000, 0.0004751000000000, 0.0003564700000000 ] - [ -0.0000455900000000, 0.0000455900000000, 0.0004112200000000 ] - [ 0.0000455900000000, 0.0000455900000000, 0.0004112200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012854600000000 ] - [ 0.0003129800000000, 0.0000000000000000, -0.0000080400000000 ] - [ -0.0003129800000000, 0.0000000000000000, -0.0000080400000000 ] - [ 0.0000000000000000, 0.0003129800000000, -0.0000080400000000 ] - [ -0.0000460600000000, -0.0000460600000000, 0.0002363700000000 ] - [ 0.0000460600000000, -0.0000460600000000, 0.0002363700000000 ] - [ 0.0000000000000000, -0.0003129800000000, -0.0000080400000000 ] - [ -0.0000460600000000, 0.0000460600000000, 0.0002363700000000 ] - [ 0.0000460600000000, 0.0000460600000000, 0.0002363700000000 ] - [ 0.0012179300000000, -0.0012179300000000, 0.0006201700000000 ] - [ -0.0012179300000000, -0.0012179300000000, 0.0006201700000000 ] - [ 0.0000000000000000, -0.0000037600000000, -0.0004449100000000 ] - [ 0.0000037600000000, 0.0000000000000000, -0.0004449100000000 ] - [ -0.0000037600000000, 0.0000000000000000, -0.0004449100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003746800000000 ] - [ 0.0012179300000000, 0.0012179300000000, 0.0006201700000000 ] - [ -0.0012179300000000, 0.0012179300000000, 0.0006201700000000 ] - [ 0.0000000000000000, 0.0000037600000000, -0.0004449100000000 ] - [ 0.0005780800000000, -0.0005780800000000, -0.0011226400000000 ] - [ -0.0005780800000000, -0.0005780800000000, -0.0011226400000000 ] - [ 0.0000000000000000, -0.0000436300000000, -0.0004482800000000 ] - [ 0.0000436300000000, 0.0000000000000000, -0.0004482800000000 ] - [ -0.0000436300000000, 0.0000000000000000, -0.0004482800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003244200000000 ] - [ 0.0005780800000000, 0.0005780800000000, -0.0011226400000000 ] - [ -0.0005780800000000, 0.0005780800000000, -0.0011226400000000 ] - [ 0.0000000000000000, 0.0000436300000000, -0.0004482800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0291489900000000 ] - [ 0.0000288900000000, 0.0000000000000000, 0.0004746200000000 ] - [ -0.0000288900000000, 0.0000000000000000, 0.0004746200000000 ] - [ 0.0000000000000000, 0.0000288900000000, 0.0004746200000000 ] - [ 0.0002037000000000, 0.0002037000000000, 0.0002675800000000 ] - [ -0.0002037000000000, 0.0002037000000000, 0.0002675800000000 ] - [ 0.0000000000000000, -0.0000288900000000, 0.0004746200000000 ] - [ 0.0002037000000000, -0.0002037000000000, 0.0002675800000000 ] - [ -0.0002037000000000, -0.0002037000000000, 0.0002675800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013223800000000 ] - [ -0.0001334700000000, 0.0000000000000000, -0.0002840700000000 ] - [ 0.0001334700000000, 0.0000000000000000, -0.0002840700000000 ] - [ 0.0000000000000000, -0.0001334700000000, -0.0002840700000000 ] - [ -0.0001098700000000, -0.0001098700000000, -0.0000765100000000 ] - [ 0.0001098700000000, -0.0001098700000000, -0.0000765100000000 ] - [ 0.0000000000000000, 0.0001334700000000, -0.0002840700000000 ] - [ -0.0001098700000000, 0.0001098700000000, -0.0000765100000000 ] - [ 0.0001098700000000, 0.0001098700000000, -0.0000765100000000 ] - [ 0.0015508800000000, -0.0015508800000000, -0.0005560600000000 ] - [ -0.0015508800000000, -0.0015508800000000, -0.0005560600000000 ] - [ 0.0000000000000000, -0.0001634300000000, 0.0001844600000000 ] - [ 0.0001634300000000, 0.0000000000000000, 0.0001844600000000 ] - [ -0.0001634300000000, 0.0000000000000000, 0.0001844600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000960500000000 ] - [ 0.0015508800000000, 0.0015508800000000, -0.0005560600000000 ] - [ -0.0015508800000000, 0.0015508800000000, -0.0005560600000000 ] - [ 0.0000000000000000, 0.0001634300000000, 0.0001844600000000 ] - [ -0.0003407800000000, 0.0003407800000000, -0.0003447100000000 ] - [ 0.0003407800000000, 0.0003407800000000, -0.0003447100000000 ] - [ 0.0000000000000000, 0.0001714400000000, -0.0002120000000000 ] - [ -0.0001714400000000, 0.0000000000000000, -0.0002120000000000 ] - [ 0.0001714400000000, 0.0000000000000000, -0.0002120000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001530800000000 ] - [ -0.0003407800000000, -0.0003407800000000, -0.0003447100000000 ] - [ 0.0003407800000000, -0.0003407800000000, -0.0003447100000000 ] - [ 0.0000000000000000, -0.0001714400000000, -0.0002120000000000 ] - [ 0.0000000000000000, 0.0036804900000000, -0.0026621100000000 ] - [ -0.0001268800000000, 0.0001459100000000, -0.0005986800000000 ] - [ 0.0001268800000000, 0.0001459100000000, -0.0005986800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001959100000000 ] - [ 0.0001286100000000, 0.0000000000000000, -0.0000915800000000 ] - [ -0.0001286100000000, 0.0000000000000000, -0.0000915800000000 ] - [ 0.0000000000000000, -0.0036804900000000, -0.0026621100000000 ] - [ -0.0001268800000000, -0.0001459100000000, -0.0005986800000000 ] - [ 0.0001268800000000, -0.0001459100000000, -0.0005986800000000 ] - [ 0.0000000000000000, -0.0017013500000000, -0.0007235800000000 ] - [ -0.0001043800000000, -0.0002167400000000, 0.0001195000000000 ] - [ 0.0001043800000000, -0.0002167400000000, 0.0001195000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003852600000000 ] - [ -0.0000335800000000, 0.0000000000000000, 0.0000117900000000 ] - [ 0.0000335800000000, 0.0000000000000000, 0.0000117900000000 ] - [ 0.0000000000000000, 0.0017013500000000, -0.0007235800000000 ] - [ -0.0001043800000000, 0.0002167400000000, 0.0001195000000000 ] - [ 0.0001043800000000, 0.0002167400000000, 0.0001195000000000 ] - [ -0.0036804900000000, 0.0000000000000000, -0.0026621100000000 ] - [ 0.0036804900000000, 0.0000000000000000, -0.0026621100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001959100000000 ] - [ -0.0001459100000000, -0.0001268800000000, -0.0005986800000000 ] - [ 0.0001459100000000, -0.0001268800000000, -0.0005986800000000 ] - [ 0.0000000000000000, 0.0001286100000000, -0.0000915800000000 ] - [ -0.0001459100000000, 0.0001268800000000, -0.0005986800000000 ] - [ 0.0001459100000000, 0.0001268800000000, -0.0005986800000000 ] - [ 0.0000000000000000, -0.0001286100000000, -0.0000915800000000 ] - [ 0.0017013500000000, 0.0000000000000000, -0.0007235800000000 ] - [ -0.0017013500000000, 0.0000000000000000, -0.0007235800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003852600000000 ] - [ 0.0002167400000000, -0.0001043800000000, 0.0001195000000000 ] - [ -0.0002167400000000, -0.0001043800000000, 0.0001195000000000 ] - [ 0.0000000000000000, -0.0000335800000000, 0.0000117900000000 ] - [ 0.0002167400000000, 0.0001043800000000, 0.0001195000000000 ] - [ -0.0002167400000000, 0.0001043800000000, 0.0001195000000000 ] - [ 0.0000000000000000, 0.0000335800000000, 0.0000117900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0104736600000000 ] - [ 0.0004722600000000, 0.0000000000000000, 0.0003006700000000 ] - [ -0.0004722600000000, 0.0000000000000000, 0.0003006700000000 ] - [ 0.0000000000000000, 0.0004722600000000, 0.0003006700000000 ] - [ 0.0000446300000000, 0.0000446300000000, 0.0002459300000000 ] - [ -0.0000446300000000, 0.0000446300000000, 0.0002459300000000 ] - [ 0.0000000000000000, -0.0004722600000000, 0.0003006700000000 ] - [ 0.0000446300000000, -0.0000446300000000, 0.0002459300000000 ] - [ -0.0000446300000000, -0.0000446300000000, 0.0002459300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019796600000000 ] - [ -0.0003179500000000, 0.0000000000000000, 0.0006631200000000 ] - [ 0.0003179500000000, 0.0000000000000000, 0.0006631200000000 ] - [ 0.0000000000000000, -0.0003179500000000, 0.0006631200000000 ] - [ 0.0000482100000000, 0.0000482100000000, 0.0004156800000000 ] - [ -0.0000482100000000, 0.0000482100000000, 0.0004156800000000 ] - [ 0.0000000000000000, 0.0003179500000000, 0.0006631200000000 ] - [ 0.0000482100000000, -0.0000482100000000, 0.0004156800000000 ] - [ -0.0000482100000000, -0.0000482100000000, 0.0004156800000000 ] - [ -0.0012028100000000, 0.0012028100000000, -0.0012752300000000 ] - [ 0.0012028100000000, 0.0012028100000000, -0.0012752300000000 ] - [ 0.0000000000000000, 0.0000028200000000, -0.0002100200000000 ] - [ -0.0000028200000000, 0.0000000000000000, -0.0002100200000000 ] - [ 0.0000028200000000, 0.0000000000000000, -0.0002100200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002789900000000 ] - [ -0.0012028100000000, -0.0012028100000000, -0.0012752300000000 ] - [ 0.0012028100000000, -0.0012028100000000, -0.0012752300000000 ] - [ 0.0000000000000000, -0.0000028200000000, -0.0002100200000000 ] - [ -0.0005759200000000, 0.0005759200000000, 0.0004680500000000 ] - [ 0.0005759200000000, 0.0005759200000000, 0.0004680500000000 ] - [ 0.0000000000000000, 0.0000432200000000, -0.0002082500000000 ] - [ -0.0000432200000000, 0.0000000000000000, -0.0002082500000000 ] - [ 0.0000432200000000, 0.0000000000000000, -0.0002082500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003356000000000 ] - [ -0.0005759200000000, -0.0005759200000000, 0.0004680500000000 ] - [ 0.0005759200000000, -0.0005759200000000, 0.0004680500000000 ] - [ 0.0000000000000000, -0.0000432200000000, -0.0002082500000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026696700000000, 0.0000055900000000, -0.0000205300000000 ] - [ 0.0010102200000000, -0.0009651000000000, -0.0001191800000000 ] - [ 0.0010019400000000, 0.0009760500000000, 0.0001237700000000 ] - [ -0.0026696700000000, -0.0000055900000000, -0.0000205300000000 ] - [ 0.0010102200000000, 0.0009651000000000, -0.0001191800000000 ] - [ 0.0010019400000000, -0.0009760500000000, 0.0001237700000000 ] - [ -0.0006338700000000, 0.0000000000000000, 0.0000019900000000 ] - [ 0.0003461600000000, 0.0000000000000000, 0.0001408500000000 ] - [ 0.0003403300000000, 0.0000000000000000, -0.0001372700000000 ] - [ 0.0004468300000000, -0.0000019800000000, -0.0000002700000000 ] - [ -0.0000791700000000, 0.0000234400000000, -0.0001007700000000 ] - [ -0.0000809800000000, -0.0000292900000000, 0.0000792900000000 ] - [ 0.0004468300000000, 0.0000019800000000, -0.0000002700000000 ] - [ -0.0000791700000000, -0.0000234400000000, -0.0001007700000000 ] - [ -0.0000809800000000, 0.0000292900000000, 0.0000792900000000 ] - [ 0.0000708500000000, 0.0000000000000000, -0.0000214100000000 ] - [ -0.0000324900000000, 0.0000000000000000, -0.0000599400000000 ] - [ -0.0000367600000000, 0.0000000000000000, 0.0000449100000000 ] - [ -0.0004918000000000, 0.0000000000000000, -0.0016849700000000 ] - [ -0.0004830400000000, 0.0000000000000000, 0.0016933400000000 ] - [ 0.0003924300000000, 0.0000000000000000, -0.0000094400000000 ] - [ -0.0000806100000000, -0.0000973000000000, -0.0002105800000000 ] - [ -0.0000814500000000, 0.0000958500000000, 0.0002310700000000 ] - [ 0.0001511600000000, -0.0000005500000000, 0.0000026300000000 ] - [ -0.0000806100000000, 0.0000973000000000, -0.0002105800000000 ] - [ -0.0000814500000000, -0.0000958500000000, 0.0002310700000000 ] - [ 0.0001511600000000, 0.0000005500000000, 0.0000026300000000 ] - [ 0.0017727900000000, 0.0000000000000000, 0.0036612900000000 ] - [ 0.0018021400000000, 0.0000000000000000, -0.0036744500000000 ] - [ 0.0004365300000000, 0.0000000000000000, 0.0000261000000000 ] - [ -0.0007348000000000, 0.0004832500000000, 0.0001450800000000 ] - [ -0.0007399500000000, -0.0004737200000000, -0.0001414900000000 ] - [ 0.0004037000000000, 0.0000011000000000, 0.0000008700000000 ] - [ -0.0007348000000000, -0.0004832500000000, 0.0001450800000000 ] - [ -0.0007399500000000, 0.0004737200000000, -0.0001414900000000 ] - [ 0.0004037000000000, -0.0000011000000000, 0.0000008700000000 ] - [ -0.0719161500000000, 0.0000000000000000, -0.0008346900000000 ] - [ 0.0037791300000000, 0.0000000000000000, -0.0004470600000000 ] - [ 0.0037318600000000, 0.0000000000000000, 0.0004649600000000 ] - [ 0.0000490100000000, 0.0000010600000000, -0.0000088300000000 ] - [ 0.0005060200000000, 0.0002588400000000, 0.0000617700000000 ] - [ 0.0005020300000000, -0.0002569900000000, -0.0000632600000000 ] - [ 0.0000490100000000, -0.0000010600000000, -0.0000088300000000 ] - [ 0.0005060200000000, -0.0002588400000000, 0.0000617700000000 ] - [ 0.0005020300000000, 0.0002569900000000, -0.0000632600000000 ] - [ -0.0000261500000000, 0.0000000000000000, 0.0000011300000000 ] - [ 0.0000401200000000, 0.0000000000000000, 0.0002087400000000 ] - [ 0.0000414400000000, 0.0000000000000000, -0.0002102300000000 ] - [ 0.0002019400000000, 0.0000013400000000, 0.0000000900000000 ] - [ -0.0001623200000000, 0.0003300800000000, 0.0000765200000000 ] - [ -0.0001623000000000, -0.0003295400000000, -0.0000778700000000 ] - [ 0.0002019400000000, -0.0000013400000000, 0.0000000900000000 ] - [ -0.0001623200000000, -0.0003300800000000, 0.0000765200000000 ] - [ -0.0001623000000000, 0.0003295400000000, -0.0000778700000000 ] - [ 0.0026915800000000, 0.0046607200000000, 0.0020178100000000 ] - [ 0.0027463300000000, -0.0047329100000000, -0.0020217900000000 ] - [ 0.0005803600000000, 0.0000027600000000, 0.0000029500000000 ] - [ 0.0026915800000000, -0.0046607200000000, 0.0020178100000000 ] - [ 0.0027463300000000, 0.0047329100000000, -0.0020217900000000 ] - [ 0.0005803600000000, -0.0000027600000000, 0.0000029500000000 ] - [ -0.0000836500000000, 0.0000000000000000, 0.0010449900000000 ] - [ -0.0000875900000000, 0.0000000000000000, -0.0010542600000000 ] - [ 0.0000766000000000, 0.0000000000000000, 0.0000002800000000 ] - [ -0.0002513700000000, 0.0001183700000000, -0.0001437100000000 ] - [ -0.0002485500000000, -0.0001175700000000, 0.0001438800000000 ] - [ 0.0005750200000000, -0.0000004600000000, -0.0000004400000000 ] - [ -0.0002513700000000, -0.0001183700000000, -0.0001437100000000 ] - [ -0.0002485500000000, 0.0001175700000000, 0.0001438800000000 ] - [ 0.0005750200000000, 0.0000004600000000, -0.0000004400000000 ] - [ 0.0000608700000000, 0.0000000000000000, -0.0000224600000000 ] - [ 0.0000623900000000, 0.0000000000000000, 0.0000213800000000 ] - [ 0.0000012000000000, 0.0000000000000000, -0.0000005700000000 ] - [ 0.0006055800000000, 0.0000031000000000, 0.0003475100000000 ] - [ -0.0003861400000000, 0.0004266800000000, -0.0002556300000000 ] - [ -0.0003846200000000, -0.0004259200000000, 0.0009540600000000 ] - [ 0.0006055800000000, -0.0000031000000000, 0.0003475100000000 ] - [ -0.0003861400000000, -0.0004266800000000, -0.0002556300000000 ] - [ -0.0003846200000000, 0.0004259200000000, 0.0009540600000000 ] - [ -0.0000031600000000, 0.0000000000000000, 0.0003486100000000 ] - [ 0.0000351200000000, 0.0000000000000000, 0.0001388200000000 ] - [ 0.0000345100000000, 0.0000000000000000, 0.0005591300000000 ] - [ 0.0059159300000000, 0.0001018800000000, 0.0004321100000000 ] - [ -0.0011773400000000, 0.0008023400000000, 0.0014433000000000 ] - [ -0.0011768700000000, -0.0008075000000000, -0.0007436800000000 ] - [ 0.0059159300000000, -0.0001018800000000, 0.0004321100000000 ] - [ -0.0011773400000000, -0.0008023400000000, 0.0014433000000000 ] - [ -0.0011768700000000, 0.0008075000000000, -0.0007436800000000 ] - [ -0.0002818900000000, 0.0000000000000000, 0.0003564900000000 ] - [ -0.0001026100000000, 0.0000000000000000, 0.0005730900000000 ] - [ -0.0001022800000000, 0.0000000000000000, 0.0001238600000000 ] - [ 0.0220545900000000, 0.0000000000000000, -0.0132642100000000 ] - [ 0.0229896100000000, 0.0000000000000000, 0.0133314900000000 ] - [ -0.0013152400000000, 0.0000000000000000, -0.0003666000000000 ] - [ 0.0001245100000000, 0.0008900200000000, -0.0008009200000000 ] - [ 0.0001243200000000, -0.0008957800000000, 0.0001037400000000 ] - [ -0.0004944000000000, 0.0000013400000000, -0.0003514700000000 ] - [ 0.0001245100000000, -0.0008900200000000, -0.0008009200000000 ] - [ 0.0001243200000000, 0.0008957800000000, 0.0001037400000000 ] - [ -0.0004944000000000, -0.0000013400000000, -0.0003514700000000 ] - [ 0.0000893900000000, 0.0000000000000000, -0.0003916100000000 ] - [ 0.0000877500000000, 0.0000000000000000, -0.0003139400000000 ] - [ -0.0004084300000000, 0.0000000000000000, -0.0003507000000000 ] - [ 0.0002614200000000, -0.0001023200000000, -0.0001312000000000 ] - [ 0.0002613900000000, 0.0001018700000000, -0.0005731200000000 ] - [ -0.0003690900000000, 0.0000011300000000, -0.0003505200000000 ] - [ 0.0002614200000000, 0.0001023200000000, -0.0001312000000000 ] - [ 0.0002613900000000, -0.0001018700000000, -0.0005731200000000 ] - [ -0.0003690900000000, -0.0000011300000000, -0.0003505200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0039871700000000, 0.0026362800000000 ] - [ -0.0000268200000000, -0.0011401400000000, 0.0005780200000000 ] - [ 0.0000268200000000, -0.0011401400000000, 0.0005780200000000 ] - [ 0.0000000000000000, 0.0039871700000000, 0.0026362800000000 ] - [ -0.0000268200000000, 0.0011401400000000, 0.0005780200000000 ] - [ 0.0000268200000000, 0.0011401400000000, 0.0005780200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002240000000000 ] - [ -0.0002177000000000, 0.0000000000000000, 0.0000599400000000 ] - [ 0.0002177000000000, 0.0000000000000000, 0.0000599400000000 ] - [ 0.0000000000000000, 0.0004266000000000, 0.0006957000000000 ] - [ -0.0001130300000000, 0.0000872100000000, -0.0001539700000000 ] - [ 0.0001130300000000, 0.0000872100000000, -0.0001539700000000 ] - [ 0.0000000000000000, -0.0004266000000000, 0.0006957000000000 ] - [ -0.0001130300000000, -0.0000872100000000, -0.0001539700000000 ] - [ 0.0001130300000000, -0.0000872100000000, -0.0001539700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003558900000000 ] - [ -0.0000439300000000, 0.0000000000000000, -0.0000488500000000 ] - [ 0.0000439300000000, 0.0000000000000000, -0.0000488500000000 ] - [ -0.0004418000000000, 0.0000000000000000, 0.0007628100000000 ] - [ 0.0004418000000000, 0.0000000000000000, 0.0007628100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004135600000000 ] - [ -0.0000885400000000, 0.0001131100000000, -0.0000881200000000 ] - [ 0.0000885400000000, 0.0001131100000000, -0.0000881200000000 ] - [ 0.0000000000000000, 0.0000435300000000, 0.0000195400000000 ] - [ -0.0000885400000000, -0.0001131100000000, -0.0000881200000000 ] - [ 0.0000885400000000, -0.0001131100000000, -0.0000881200000000 ] - [ 0.0000000000000000, -0.0000435300000000, 0.0000195400000000 ] - [ 0.0039236700000000, 0.0000000000000000, 0.0026493000000000 ] - [ -0.0039236700000000, 0.0000000000000000, 0.0026493000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001616400000000 ] - [ 0.0011529700000000, 0.0000255500000000, 0.0006342200000000 ] - [ -0.0011529700000000, 0.0000255500000000, 0.0006342200000000 ] - [ 0.0000000000000000, 0.0002182300000000, 0.0001254000000000 ] - [ 0.0011529700000000, -0.0000255500000000, 0.0006342200000000 ] - [ -0.0011529700000000, -0.0000255500000000, 0.0006342200000000 ] - [ 0.0000000000000000, -0.0002182300000000, 0.0001254000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0718020800000000 ] - [ 0.0004655600000000, 0.0000000000000000, -0.0042793500000000 ] - [ -0.0004655600000000, 0.0000000000000000, -0.0042793500000000 ] - [ 0.0000000000000000, -0.0004546600000000, -0.0042709100000000 ] - [ -0.0000583900000000, 0.0000576600000000, 0.0002465900000000 ] - [ 0.0000583900000000, 0.0000576600000000, 0.0002465900000000 ] - [ 0.0000000000000000, 0.0004546600000000, -0.0042709100000000 ] - [ -0.0000583900000000, -0.0000576600000000, 0.0002465900000000 ] - [ 0.0000583900000000, -0.0000576600000000, 0.0002465900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002149500000000 ] - [ -0.0002145200000000, 0.0000000000000000, 0.0000393500000000 ] - [ 0.0002145200000000, 0.0000000000000000, 0.0000393500000000 ] - [ 0.0000000000000000, 0.0002156900000000, 0.0000427400000000 ] - [ -0.0000834700000000, 0.0000773700000000, -0.0000363700000000 ] - [ 0.0000834700000000, 0.0000773700000000, -0.0000363700000000 ] - [ 0.0000000000000000, -0.0002156900000000, 0.0000427400000000 ] - [ -0.0000834700000000, -0.0000773700000000, -0.0000363700000000 ] - [ 0.0000834700000000, -0.0000773700000000, -0.0000363700000000 ] - [ 0.0020386000000000, -0.0020078200000000, -0.0036207100000000 ] - [ -0.0020386000000000, -0.0020078200000000, -0.0036207100000000 ] - [ 0.0000000000000000, -0.0010521000000000, -0.0008053300000000 ] - [ 0.0020386000000000, 0.0020078200000000, -0.0036207100000000 ] - [ -0.0020386000000000, 0.0020078200000000, -0.0036207100000000 ] - [ 0.0000000000000000, 0.0010521000000000, -0.0008053300000000 ] - [ 0.0010554000000000, 0.0000000000000000, -0.0008084200000000 ] - [ -0.0010554000000000, 0.0000000000000000, -0.0008084200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002160900000000 ] - [ -0.0001498300000000, 0.0001482800000000, 0.0000565400000000 ] - [ 0.0001498300000000, 0.0001482800000000, 0.0000565400000000 ] - [ 0.0000000000000000, 0.0000273400000000, -0.0000245900000000 ] - [ -0.0001498300000000, -0.0001482800000000, 0.0000565400000000 ] - [ 0.0001498300000000, -0.0001482800000000, 0.0000565400000000 ] - [ 0.0000000000000000, -0.0000273400000000, -0.0000245900000000 ] - [ -0.0000228900000000, 0.0000000000000000, -0.0000240400000000 ] - [ 0.0000228900000000, 0.0000000000000000, -0.0000240400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000296600000000 ] - [ 0.0000000000000000, 0.0003225300000000, -0.0000156300000000 ] - [ 0.0001277400000000, 0.0000363100000000, 0.0002869800000000 ] - [ -0.0001277400000000, 0.0000363100000000, 0.0002869800000000 ] - [ 0.0000000000000000, -0.0003225300000000, -0.0000156300000000 ] - [ 0.0001277400000000, -0.0000363100000000, 0.0002869800000000 ] - [ -0.0001277400000000, -0.0000363100000000, 0.0002869800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005691400000000 ] - [ 0.0001448000000000, 0.0000000000000000, 0.0005915800000000 ] - [ -0.0001448000000000, 0.0000000000000000, 0.0005915800000000 ] - [ 0.0000000000000000, 0.0127926100000000, 0.0192553300000000 ] - [ 0.0003674700000000, 0.0008757600000000, 0.0018590400000000 ] - [ -0.0003674700000000, 0.0008757600000000, 0.0018590400000000 ] - [ 0.0000000000000000, -0.0127926100000000, 0.0192553300000000 ] - [ 0.0003674700000000, -0.0008757600000000, 0.0018590400000000 ] - [ -0.0003674700000000, -0.0008757600000000, 0.0018590400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020253100000000 ] - [ 0.0002453600000000, 0.0000000000000000, 0.0004390900000000 ] - [ -0.0002453600000000, 0.0000000000000000, 0.0004390900000000 ] - [ -0.0133009600000000, 0.0000000000000000, 0.0186442600000000 ] - [ 0.0133009600000000, 0.0000000000000000, 0.0186442600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010701100000000 ] - [ -0.0008799100000000, -0.0003683100000000, 0.0009262100000000 ] - [ 0.0008799100000000, -0.0003683100000000, 0.0009262100000000 ] - [ 0.0000000000000000, -0.0002367000000000, -0.0004672500000000 ] - [ -0.0008799100000000, 0.0003683100000000, 0.0009262100000000 ] - [ 0.0008799100000000, 0.0003683100000000, 0.0009262100000000 ] - [ 0.0000000000000000, 0.0002367000000000, -0.0004672500000000 ] - [ -0.0003127300000000, 0.0000000000000000, -0.0009361200000000 ] - [ 0.0003127300000000, 0.0000000000000000, -0.0009361200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003571900000000 ] - [ -0.0000363600000000, -0.0001315900000000, -0.0006365700000000 ] - [ 0.0000363600000000, -0.0001315900000000, -0.0006365700000000 ] - [ 0.0000000000000000, -0.0001427800000000, -0.0003136900000000 ] - [ -0.0000363600000000, 0.0001315900000000, -0.0006365700000000 ] - [ 0.0000363600000000, 0.0001315900000000, -0.0006365700000000 ] - [ 0.0000000000000000, 0.0001427800000000, -0.0003136900000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020126000000000, 0.0000000000000000, 0.0000490000000000 ] - [ -0.0003696900000000, 0.0000000000000000, 0.0004874000000000 ] - [ -0.0003661900000000, 0.0000000000000000, -0.0004722700000000 ] - [ 0.0002477300000000, -0.0000009900000000, 0.0000147200000000 ] - [ -0.0001430900000000, -0.0000864200000000, 0.0000520900000000 ] - [ -0.0001436100000000, 0.0000861500000000, -0.0000351500000000 ] - [ 0.0002477300000000, 0.0000009900000000, 0.0000147200000000 ] - [ -0.0001430900000000, 0.0000864200000000, 0.0000520900000000 ] - [ -0.0001436100000000, -0.0000861500000000, -0.0000351500000000 ] - [ 0.0011372800000000, 0.0000000000000000, 0.0000176700000000 ] - [ -0.0007694500000000, 0.0000000000000000, -0.0002981100000000 ] - [ -0.0007673800000000, 0.0000000000000000, 0.0003280300000000 ] - [ 0.0010715400000000, 0.0000005700000000, 0.0000144800000000 ] - [ -0.0007149100000000, -0.0004843600000000, 0.0000757500000000 ] - [ -0.0007183600000000, 0.0004870700000000, -0.0000326400000000 ] - [ 0.0010715400000000, -0.0000005700000000, 0.0000144800000000 ] - [ -0.0007149100000000, 0.0004843600000000, 0.0000757500000000 ] - [ -0.0007183600000000, -0.0004870700000000, -0.0000326400000000 ] - [ 0.0032538800000000, -0.0022084200000000, 0.0011630800000000 ] - [ 0.0033442200000000, 0.0023513800000000, -0.0012702300000000 ] - [ -0.0005680200000000, -0.0000015800000000, -0.0000053600000000 ] - [ 0.0002403800000000, 0.0000000000000000, -0.0000015000000000 ] - [ 0.0002416300000000, 0.0000000000000000, -0.0000056300000000 ] - [ -0.0003556300000000, 0.0000000000000000, -0.0000060000000000 ] - [ 0.0032538800000000, 0.0022084200000000, 0.0011630800000000 ] - [ 0.0033442200000000, -0.0023513800000000, -0.0012702300000000 ] - [ -0.0005680200000000, 0.0000015800000000, -0.0000053600000000 ] - [ 0.0002727900000000, -0.0002065500000000, 0.0005604800000000 ] - [ 0.0002732700000000, 0.0002079900000000, -0.0005982000000000 ] - [ -0.0002203700000000, 0.0000004400000000, -0.0000166100000000 ] - [ 0.0001305100000000, 0.0000000000000000, 0.0000310900000000 ] - [ 0.0001303300000000, 0.0000000000000000, -0.0000613800000000 ] - [ -0.0002880900000000, 0.0000000000000000, -0.0000195900000000 ] - [ 0.0002727900000000, 0.0002065500000000, 0.0005604800000000 ] - [ 0.0002732700000000, -0.0002079900000000, -0.0005982000000000 ] - [ -0.0002203700000000, -0.0000004400000000, -0.0000166100000000 ] - [ 0.0006038300000000, 0.0000004000000000, -0.0000002200000000 ] - [ -0.0003848600000000, 0.0001035400000000, -0.0001338600000000 ] - [ -0.0003847800000000, -0.0001025300000000, 0.0001336500000000 ] - [ -0.0000031600000000, 0.0000000000000000, 0.0000003900000000 ] - [ 0.0000348000000000, 0.0000000000000000, -0.0001491200000000 ] - [ 0.0000342800000000, 0.0000000000000000, 0.0001502000000000 ] - [ 0.0006038300000000, -0.0000004000000000, -0.0000002200000000 ] - [ -0.0003848600000000, -0.0001035400000000, -0.0001338600000000 ] - [ -0.0003847800000000, 0.0001025300000000, 0.0001336500000000 ] - [ 0.0059140200000000, -0.0000548300000000, -0.0000502700000000 ] - [ -0.0011745800000000, -0.0008951500000000, -0.0003667500000000 ] - [ -0.0011776300000000, 0.0008889500000000, 0.0003635000000000 ] - [ -0.0002817700000000, 0.0000000000000000, 0.0000065700000000 ] - [ -0.0001022500000000, 0.0000000000000000, -0.0002426900000000 ] - [ -0.0001035600000000, 0.0000000000000000, 0.0002424100000000 ] - [ 0.0059140200000000, 0.0000548300000000, -0.0000502700000000 ] - [ -0.0011745800000000, 0.0008951500000000, -0.0003667500000000 ] - [ -0.0011776300000000, -0.0008889500000000, 0.0003635000000000 ] - [ 0.0000882600000000, 0.0000000000000000, -0.0003155200000000 ] - [ 0.0000880000000000, 0.0000000000000000, 0.0003168800000000 ] - [ -0.0004073100000000, 0.0000000000000000, 0.0000004400000000 ] - [ 0.0002615500000000, 0.0004252100000000, -0.0000335400000000 ] - [ 0.0002616800000000, -0.0004255300000000, 0.0000333000000000 ] - [ -0.0003693600000000, 0.0000004400000000, 0.0000004500000000 ] - [ 0.0002615500000000, -0.0004252100000000, -0.0000335400000000 ] - [ 0.0002616800000000, 0.0004255300000000, 0.0000333000000000 ] - [ -0.0003693600000000, -0.0000004400000000, 0.0000004500000000 ] - [ 0.0220351000000000, 0.0000000000000000, -0.0126274000000000 ] - [ 0.0230090400000000, 0.0000000000000000, 0.0134899600000000 ] - [ -0.0013123800000000, 0.0000000000000000, 0.0000007500000000 ] - [ 0.0001238900000000, 0.0008067100000000, -0.0008820500000000 ] - [ 0.0001243900000000, -0.0008024200000000, 0.0008793900000000 ] - [ -0.0004931300000000, 0.0000008200000000, -0.0000004500000000 ] - [ 0.0001238900000000, -0.0008067100000000, -0.0008820500000000 ] - [ 0.0001243900000000, 0.0008024200000000, 0.0008793900000000 ] - [ -0.0004931300000000, -0.0000008200000000, -0.0000004500000000 ] - [ -0.0937808500000000, 0.0000000000000000, -0.0003729300000000 ] - [ 0.0119830700000000, 0.0000000000000000, 0.0021924700000000 ] - [ 0.0119161600000000, 0.0000000000000000, -0.0015076800000000 ] - [ -0.0020452300000000, -0.0000089400000000, 0.0003350500000000 ] - [ 0.0005035200000000, 0.0003736600000000, 0.0003475000000000 ] - [ 0.0005032300000000, -0.0003741000000000, 0.0003237200000000 ] - [ -0.0020452300000000, 0.0000089400000000, 0.0003350500000000 ] - [ 0.0005035200000000, -0.0003736600000000, 0.0003475000000000 ] - [ 0.0005032300000000, 0.0003741000000000, 0.0003237200000000 ] - [ -0.0005527000000000, 0.0000000000000000, 0.0003356700000000 ] - [ 0.0004047100000000, 0.0000000000000000, 0.0004895500000000 ] - [ 0.0004047000000000, 0.0000000000000000, 0.0001802900000000 ] - [ -0.0006054600000000, 0.0000006500000000, 0.0003357500000000 ] - [ 0.0004273300000000, 0.0003054000000000, 0.0004169100000000 ] - [ 0.0004259200000000, -0.0003054900000000, 0.0002518200000000 ] - [ -0.0006054600000000, -0.0000006500000000, 0.0003357500000000 ] - [ 0.0004273300000000, -0.0003054000000000, 0.0004169100000000 ] - [ 0.0004259200000000, 0.0003054900000000, 0.0002518200000000 ] - [ 0.0001457300000000, -0.0007988300000000, 0.0005443800000000 ] - [ 0.0001453800000000, 0.0008011400000000, -0.0012115900000000 ] - [ 0.0004671700000000, -0.0000005000000000, -0.0003337500000000 ] - [ -0.0001778000000000, 0.0000000000000000, -0.0003194300000000 ] - [ -0.0001768000000000, 0.0000000000000000, -0.0003478800000000 ] - [ 0.0004274900000000, 0.0000000000000000, -0.0003332400000000 ] - [ 0.0001457300000000, 0.0007988300000000, 0.0005443800000000 ] - [ 0.0001453800000000, -0.0008011400000000, -0.0012115900000000 ] - [ 0.0004671700000000, 0.0000005000000000, -0.0003337500000000 ] - [ 0.0014467400000000, -0.0037034500000000, -0.0055270700000000 ] - [ 0.0014363900000000, 0.0036982700000000, 0.0048673600000000 ] - [ 0.0006915000000000, -0.0000017900000000, -0.0003328400000000 ] - [ -0.0003294100000000, 0.0000000000000000, 0.0004229100000000 ] - [ -0.0003284800000000, 0.0000000000000000, -0.0010941900000000 ] - [ 0.0005499400000000, 0.0000000000000000, -0.0003327600000000 ] - [ 0.0014467400000000, 0.0037034500000000, -0.0055270700000000 ] - [ 0.0014363900000000, -0.0036982700000000, 0.0048673600000000 ] - [ 0.0006915000000000, 0.0000017900000000, -0.0003328400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0108555100000000 ] - [ 0.0003738100000000, 0.0000000000000000, 0.0000698800000000 ] - [ -0.0003738100000000, 0.0000000000000000, 0.0000698800000000 ] - [ 0.0000000000000000, 0.0003738100000000, 0.0000698800000000 ] - [ 0.0002282700000000, 0.0002282700000000, 0.0001258700000000 ] - [ -0.0002282700000000, 0.0002282700000000, 0.0001258700000000 ] - [ 0.0000000000000000, -0.0003738100000000, 0.0000698800000000 ] - [ 0.0002282700000000, -0.0002282700000000, 0.0001258700000000 ] - [ -0.0002282700000000, -0.0002282700000000, 0.0001258700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015996700000000 ] - [ -0.0006933100000000, 0.0000000000000000, -0.0002916500000000 ] - [ 0.0006933100000000, 0.0000000000000000, -0.0002916500000000 ] - [ 0.0000000000000000, -0.0006933100000000, -0.0002916500000000 ] - [ -0.0007552100000000, -0.0007552100000000, -0.0000473000000000 ] - [ 0.0007552100000000, -0.0007552100000000, -0.0000473000000000 ] - [ 0.0000000000000000, 0.0006933100000000, -0.0002916500000000 ] - [ -0.0007552100000000, 0.0007552100000000, -0.0000473000000000 ] - [ 0.0007552100000000, 0.0007552100000000, -0.0000473000000000 ] - [ 0.0000979900000000, -0.0000979900000000, 0.0008989600000000 ] - [ -0.0000979900000000, -0.0000979900000000, 0.0008989600000000 ] - [ 0.0000000000000000, 0.0002044000000000, -0.0001612400000000 ] - [ -0.0002044000000000, 0.0000000000000000, -0.0001612400000000 ] - [ 0.0002044000000000, 0.0000000000000000, -0.0001612400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000895600000000 ] - [ 0.0000979900000000, 0.0000979900000000, 0.0008989600000000 ] - [ -0.0000979900000000, 0.0000979900000000, 0.0008989600000000 ] - [ 0.0000000000000000, -0.0002044000000000, -0.0001612400000000 ] - [ -0.0002126900000000, 0.0002126900000000, -0.0008312800000000 ] - [ 0.0002126900000000, 0.0002126900000000, -0.0008312800000000 ] - [ 0.0000000000000000, 0.0000327000000000, -0.0001612300000000 ] - [ -0.0000327000000000, 0.0000000000000000, -0.0001612300000000 ] - [ 0.0000327000000000, 0.0000000000000000, -0.0001612300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000264100000000 ] - [ -0.0002126900000000, -0.0002126900000000, -0.0008312800000000 ] - [ 0.0002126900000000, -0.0002126900000000, -0.0008312800000000 ] - [ 0.0000000000000000, -0.0000327000000000, -0.0001612300000000 ] - [ 0.0000000000000000, 0.0000387300000000, -0.0004609800000000 ] - [ 0.0006037300000000, -0.0002193900000000, -0.0001763700000000 ] - [ -0.0006037300000000, -0.0002193900000000, -0.0001763700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001046100000000 ] - [ 0.0002101100000000, 0.0000000000000000, 0.0001325000000000 ] - [ -0.0002101100000000, 0.0000000000000000, 0.0001325000000000 ] - [ 0.0000000000000000, -0.0000387300000000, -0.0004609800000000 ] - [ 0.0006037300000000, 0.0002193900000000, -0.0001763700000000 ] - [ -0.0006037300000000, 0.0002193900000000, -0.0001763700000000 ] - [ 0.0000000000000000, 0.0135816300000000, 0.0190936500000000 ] - [ -0.0010898800000000, 0.0004543200000000, 0.0013893300000000 ] - [ 0.0010898800000000, 0.0004543200000000, 0.0013893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015593900000000 ] - [ -0.0002236500000000, 0.0000000000000000, -0.0000064000000000 ] - [ 0.0002236500000000, 0.0000000000000000, -0.0000064000000000 ] - [ 0.0000000000000000, -0.0135816300000000, 0.0190936500000000 ] - [ -0.0010898800000000, -0.0004543200000000, 0.0013893300000000 ] - [ 0.0010898800000000, -0.0004543200000000, 0.0013893300000000 ] - [ -0.0000387300000000, 0.0000000000000000, -0.0004609800000000 ] - [ 0.0000387300000000, 0.0000000000000000, -0.0004609800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001046100000000 ] - [ 0.0002193900000000, 0.0006037300000000, -0.0001763700000000 ] - [ -0.0002193900000000, 0.0006037300000000, -0.0001763700000000 ] - [ 0.0000000000000000, 0.0002101100000000, 0.0001325000000000 ] - [ 0.0002193900000000, -0.0006037300000000, -0.0001763700000000 ] - [ -0.0002193900000000, -0.0006037300000000, -0.0001763700000000 ] - [ 0.0000000000000000, -0.0002101100000000, 0.0001325000000000 ] - [ -0.0135816300000000, 0.0000000000000000, 0.0190936500000000 ] - [ 0.0135816300000000, 0.0000000000000000, 0.0190936500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015593900000000 ] - [ -0.0004543200000000, -0.0010898800000000, 0.0013893300000000 ] - [ 0.0004543200000000, -0.0010898800000000, 0.0013893300000000 ] - [ 0.0000000000000000, -0.0002236500000000, -0.0000064000000000 ] - [ -0.0004543200000000, 0.0010898800000000, 0.0013893300000000 ] - [ 0.0004543200000000, 0.0010898800000000, 0.0013893300000000 ] - [ 0.0000000000000000, 0.0002236500000000, -0.0000064000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1032765800000000 ] - [ -0.0018641300000000, 0.0000000000000000, -0.0031822400000000 ] - [ 0.0018641300000000, 0.0000000000000000, -0.0031822400000000 ] - [ 0.0000000000000000, -0.0018641300000000, -0.0031822400000000 ] - [ -0.0000122500000000, -0.0000122500000000, -0.0001917300000000 ] - [ 0.0000122500000000, -0.0000122500000000, -0.0001917300000000 ] - [ 0.0000000000000000, 0.0018641300000000, -0.0031822400000000 ] - [ -0.0000122500000000, 0.0000122500000000, -0.0001917300000000 ] - [ 0.0000122500000000, 0.0000122500000000, -0.0001917300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009267400000000 ] - [ -0.0001551600000000, 0.0000000000000000, 0.0008372500000000 ] - [ 0.0001551600000000, 0.0000000000000000, 0.0008372500000000 ] - [ 0.0000000000000000, -0.0001551600000000, 0.0008372500000000 ] - [ -0.0000819900000000, -0.0000819900000000, 0.0008298300000000 ] - [ 0.0000819900000000, -0.0000819900000000, 0.0008298300000000 ] - [ 0.0000000000000000, 0.0001551600000000, 0.0008372500000000 ] - [ -0.0000819900000000, 0.0000819900000000, 0.0008298300000000 ] - [ 0.0000819900000000, 0.0000819900000000, 0.0008298300000000 ] - [ 0.0008756500000000, -0.0008756500000000, 0.0009423100000000 ] - [ -0.0008756500000000, -0.0008756500000000, 0.0009423100000000 ] - [ 0.0000000000000000, -0.0000152900000000, -0.0002277500000000 ] - [ 0.0000152900000000, 0.0000000000000000, -0.0002277500000000 ] - [ -0.0000152900000000, 0.0000000000000000, -0.0002277500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001942700000000 ] - [ 0.0008756500000000, 0.0008756500000000, 0.0009423100000000 ] - [ -0.0008756500000000, 0.0008756500000000, 0.0009423100000000 ] - [ 0.0000000000000000, 0.0000152900000000, -0.0002277500000000 ] - [ -0.0052148500000000, 0.0052148500000000, 0.0039247000000000 ] - [ 0.0052148500000000, 0.0052148500000000, 0.0039247000000000 ] - [ 0.0000000000000000, -0.0007589000000000, -0.0010479600000000 ] - [ 0.0007589000000000, 0.0000000000000000, -0.0010479600000000 ] - [ -0.0007589000000000, 0.0000000000000000, -0.0010479600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006082400000000 ] - [ -0.0052148500000000, -0.0052148500000000, 0.0039247000000000 ] - [ 0.0052148500000000, -0.0052148500000000, 0.0039247000000000 ] - [ 0.0000000000000000, 0.0007589000000000, -0.0010479600000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0113789200000000 ] - [ -0.0003807500000000, 0.0000000000000000, -0.0000017800000000 ] - [ 0.0003807500000000, 0.0000000000000000, -0.0000017800000000 ] - [ 0.0000000000000000, -0.0003807500000000, -0.0000017800000000 ] - [ -0.0002310800000000, -0.0002310800000000, -0.0000538200000000 ] - [ 0.0002310800000000, -0.0002310800000000, -0.0000538200000000 ] - [ 0.0000000000000000, 0.0003807500000000, -0.0000017800000000 ] - [ -0.0002310800000000, 0.0002310800000000, -0.0000538200000000 ] - [ 0.0002310800000000, 0.0002310800000000, -0.0000538200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016482600000000 ] - [ 0.0006969300000000, 0.0000000000000000, 0.0003633700000000 ] - [ -0.0006969300000000, 0.0000000000000000, 0.0003633700000000 ] - [ 0.0000000000000000, 0.0006969300000000, 0.0003633700000000 ] - [ 0.0007607800000000, 0.0007607800000000, 0.0001178800000000 ] - [ -0.0007607800000000, 0.0007607800000000, 0.0001178800000000 ] - [ 0.0000000000000000, -0.0006969300000000, 0.0003633700000000 ] - [ 0.0007607800000000, -0.0007607800000000, 0.0001178800000000 ] - [ -0.0007607800000000, -0.0007607800000000, 0.0001178800000000 ] - [ -0.0000940300000000, 0.0000940300000000, -0.0009848100000000 ] - [ 0.0000940300000000, 0.0000940300000000, -0.0009848100000000 ] - [ 0.0000000000000000, -0.0002013100000000, 0.0000881700000000 ] - [ 0.0002013100000000, 0.0000000000000000, 0.0000881700000000 ] - [ -0.0002013100000000, 0.0000000000000000, 0.0000881700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000168100000000 ] - [ -0.0000940300000000, -0.0000940300000000, -0.0009848100000000 ] - [ 0.0000940300000000, -0.0000940300000000, -0.0009848100000000 ] - [ 0.0000000000000000, 0.0002013100000000, 0.0000881700000000 ] - [ 0.0002127000000000, -0.0002127000000000, 0.0007701100000000 ] - [ -0.0002127000000000, -0.0002127000000000, 0.0007701100000000 ] - [ 0.0000000000000000, -0.0000307000000000, 0.0000912700000000 ] - [ 0.0000307000000000, 0.0000000000000000, 0.0000912700000000 ] - [ -0.0000307000000000, 0.0000000000000000, 0.0000912700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000333200000000 ] - [ 0.0002127000000000, 0.0002127000000000, 0.0007701100000000 ] - [ -0.0002127000000000, 0.0002127000000000, 0.0007701100000000 ] - [ 0.0000000000000000, 0.0000307000000000, 0.0000912700000000 ] - [ 0.0000000000000000, -0.0000394200000000, 0.0004696600000000 ] - [ -0.0006105200000000, 0.0002253400000000, 0.0001765300000000 ] - [ 0.0006105200000000, 0.0002253400000000, 0.0001765300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001043700000000 ] - [ -0.0002109200000000, 0.0000000000000000, -0.0001348600000000 ] - [ 0.0002109200000000, 0.0000000000000000, -0.0001348600000000 ] - [ 0.0000000000000000, 0.0000394200000000, 0.0004696600000000 ] - [ -0.0006105200000000, -0.0002253400000000, 0.0001765300000000 ] - [ 0.0006105200000000, -0.0002253400000000, 0.0001765300000000 ] - [ 0.0000000000000000, -0.0130143000000000, -0.0187900600000000 ] - [ 0.0010974200000000, -0.0004527400000000, -0.0013936700000000 ] - [ -0.0010974200000000, -0.0004527400000000, -0.0013936700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015380100000000 ] - [ 0.0002295300000000, 0.0000000000000000, 0.0000091500000000 ] - [ -0.0002295300000000, 0.0000000000000000, 0.0000091500000000 ] - [ 0.0000000000000000, 0.0130143000000000, -0.0187900600000000 ] - [ 0.0010974200000000, 0.0004527400000000, -0.0013936700000000 ] - [ -0.0010974200000000, 0.0004527400000000, -0.0013936700000000 ] - [ 0.0000394200000000, 0.0000000000000000, 0.0004696600000000 ] - [ -0.0000394200000000, 0.0000000000000000, 0.0004696600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001043700000000 ] - [ -0.0002253400000000, -0.0006105200000000, 0.0001765300000000 ] - [ 0.0002253400000000, -0.0006105200000000, 0.0001765300000000 ] - [ 0.0000000000000000, -0.0002109200000000, -0.0001348600000000 ] - [ -0.0002253400000000, 0.0006105200000000, 0.0001765300000000 ] - [ 0.0002253400000000, 0.0006105200000000, 0.0001765300000000 ] - [ 0.0000000000000000, 0.0002109200000000, -0.0001348600000000 ] - [ 0.0130143000000000, 0.0000000000000000, -0.0187900600000000 ] - [ -0.0130143000000000, 0.0000000000000000, -0.0187900600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015380100000000 ] - [ 0.0004527400000000, 0.0010974200000000, -0.0013936700000000 ] - [ -0.0004527400000000, 0.0010974200000000, -0.0013936700000000 ] - [ 0.0000000000000000, 0.0002295300000000, 0.0000091500000000 ] - [ 0.0004527400000000, -0.0010974200000000, -0.0013936700000000 ] - [ -0.0004527400000000, -0.0010974200000000, -0.0013936700000000 ] - [ 0.0000000000000000, -0.0002295300000000, 0.0000091500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1033352800000000 ] - [ 0.0018376800000000, 0.0000000000000000, 0.0038365800000000 ] - [ -0.0018376800000000, 0.0000000000000000, 0.0038365800000000 ] - [ 0.0000000000000000, 0.0018376800000000, 0.0038365800000000 ] - [ 0.0000123600000000, 0.0000123600000000, 0.0008346100000000 ] - [ -0.0000123600000000, 0.0000123600000000, 0.0008346100000000 ] - [ 0.0000000000000000, -0.0018376800000000, 0.0038365800000000 ] - [ 0.0000123600000000, -0.0000123600000000, 0.0008346100000000 ] - [ -0.0000123600000000, -0.0000123600000000, 0.0008346100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002928300000000 ] - [ 0.0001569400000000, 0.0000000000000000, -0.0002020400000000 ] - [ -0.0001569400000000, 0.0000000000000000, -0.0002020400000000 ] - [ 0.0000000000000000, 0.0001569400000000, -0.0002020400000000 ] - [ 0.0000817000000000, 0.0000817000000000, -0.0001896200000000 ] - [ -0.0000817000000000, 0.0000817000000000, -0.0001896200000000 ] - [ 0.0000000000000000, -0.0001569400000000, -0.0002020400000000 ] - [ 0.0000817000000000, -0.0000817000000000, -0.0001896200000000 ] - [ -0.0000817000000000, -0.0000817000000000, -0.0001896200000000 ] - [ -0.0008818300000000, 0.0008818300000000, -0.0015992500000000 ] - [ 0.0008818300000000, 0.0008818300000000, -0.0015992500000000 ] - [ 0.0000000000000000, 0.0000164300000000, -0.0004132500000000 ] - [ -0.0000164300000000, 0.0000000000000000, -0.0004132500000000 ] - [ 0.0000164300000000, 0.0000000000000000, -0.0004132500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004429600000000 ] - [ -0.0008818300000000, -0.0008818300000000, -0.0015992500000000 ] - [ 0.0008818300000000, -0.0008818300000000, -0.0015992500000000 ] - [ 0.0000000000000000, -0.0000164300000000, -0.0004132500000000 ] - [ 0.0051845000000000, -0.0051845000000000, -0.0045677900000000 ] - [ -0.0051845000000000, -0.0051845000000000, -0.0045677900000000 ] - [ 0.0000000000000000, 0.0007572000000000, 0.0004093800000000 ] - [ -0.0007572000000000, 0.0000000000000000, 0.0004093800000000 ] - [ 0.0007572000000000, 0.0000000000000000, 0.0004093800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000419700000000 ] - [ 0.0051845000000000, 0.0051845000000000, -0.0045677900000000 ] - [ -0.0051845000000000, 0.0051845000000000, -0.0045677900000000 ] - [ 0.0000000000000000, -0.0007572000000000, 0.0004093800000000 ]