# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2397dd7d-4d62-4b87-bff3-7df1360735fa/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 BaMnS2 / Pnma (62) / materials id 8347](https://mdr.nims.go.jp/datasets/be54317b-db15-4ade-ad4f-945c09bef234) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.467651610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.882768680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.546535860000001 ] # c points: - symbol: S # 1 coordinates: [ 0.000077370000000, 0.250000000000000, 0.250007980000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.999922630000000, 0.750000000000000, 0.749992020000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.500077370000000, 0.250000000000000, 0.249992020000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.499922630000000, 0.750000000000000, 0.750007980000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.249918860000000, 0.250000000000000, 0.927059000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.250081140000000, 0.750000000000000, 0.427059000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.749918860000000, 0.250000000000000, 0.572941000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.750081140000000, 0.750000000000000, 0.072941000000000 ] mass: 32.065000 - symbol: Mn # 9 coordinates: [ 0.749908680000000, 0.750000000000000, 0.655680610000000 ] mass: 54.938045 - symbol: Mn # 10 coordinates: [ 0.249908680000000, 0.750000000000000, 0.844319390000000 ] mass: 54.938045 - symbol: Mn # 11 coordinates: [ 0.250091320000000, 0.250000000000000, 0.344319390000000 ] mass: 54.938045 - symbol: Mn # 12 coordinates: [ 0.750091320000000, 0.250000000000000, 0.155680610000000 ] mass: 54.938045 - symbol: Ba # 13 coordinates: [ 0.249956040000000, 0.250000000000000, 0.608310210000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.750043960000000, 0.750000000000000, 0.391689790000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.749956040000000, 0.250000000000000, 0.891689790000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.250043960000000, 0.750000000000000, 0.108310210000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.154615625624275, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.257548178224205, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073819610440244 ] # c*unit_cell: lattice: - [ 6.467651610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.882768680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.546535860000001 ] # c points: - symbol: S # 1 coordinates: [ 0.000077370000000, 0.250000000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.999922630000000, 0.750000000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.500077370000000, 0.250000000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.499922630000000, 0.750000000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.249918860000000, 0.250000000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.250081140000000, 0.750000000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.749918860000000, 0.250000000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.750081140000000, 0.750000000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 8 - symbol: Mn # 9 coordinates: [ 0.749908680000000, 0.750000000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 9 - symbol: Mn # 10 coordinates: [ 0.249908680000000, 0.750000000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 10 - symbol: Mn # 11 coordinates: [ 0.250091320000000, 0.250000000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 11 - symbol: Mn # 12 coordinates: [ 0.750091320000000, 0.250000000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.249956040000000, 0.250000000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.750043960000000, 0.750000000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.749956040000000, 0.250000000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.250043960000000, 0.750000000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 16supercell: lattice: - [ 12.935303220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.531074719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.546535860000001 ] # c points: - symbol: S # 1 coordinates: [ 0.000038685000000, 0.062500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500038685000000, 0.062500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.000038685000000, 0.312500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.500038685000000, 0.312500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.000038685000000, 0.562500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.500038685000000, 0.562500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.000038685000000, 0.812500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.500038685000000, 0.812500000000000, 0.250007980000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.499961315000000, 0.187500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.999961315000000, 0.187500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.499961315000000, 0.437500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.999961315000000, 0.437500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.499961315000000, 0.687500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.999961315000000, 0.687500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.499961315000000, 0.937500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.999961315000000, 0.937500000000000, 0.749992020000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.250038685000000, 0.062500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.750038685000000, 0.062500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.250038685000000, 0.312500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.750038685000000, 0.312500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.250038685000000, 0.562500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.750038685000000, 0.562500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.250038685000000, 0.812500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.750038685000000, 0.812500000000000, 0.249992020000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.249961315000000, 0.187500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.749961315000000, 0.187500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.249961315000000, 0.437500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.749961315000000, 0.437500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.249961315000000, 0.687500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.749961315000000, 0.687500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.249961315000000, 0.937500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.749961315000000, 0.937500000000000, 0.750007980000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.124959430000000, 0.062500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.624959430000000, 0.062500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.124959430000000, 0.312500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.624959430000000, 0.312500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.124959430000000, 0.562500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.624959430000000, 0.562500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.124959430000000, 0.812500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.624959430000000, 0.812500000000000, 0.927059000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.125040570000000, 0.187500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.625040570000000, 0.187500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.125040570000000, 0.437500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.625040570000000, 0.437500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.125040570000000, 0.687500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.625040570000000, 0.687500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.125040570000000, 0.937500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.625040570000000, 0.937500000000000, 0.427059000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.374959430000000, 0.062500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.874959430000000, 0.062500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.374959430000000, 0.312500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.874959430000000, 0.312500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.374959430000000, 0.562500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.874959430000000, 0.562500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.374959430000000, 0.812500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.874959430000000, 0.812500000000000, 0.572941000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.375040570000000, 0.187500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.875040570000000, 0.187500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.375040570000000, 0.437500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.875040570000000, 0.437500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.375040570000000, 0.687500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.875040570000000, 0.687500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.375040570000000, 0.937500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.875040570000000, 0.937500000000000, 0.072941000000000 ] mass: 32.065000 reduced_to: 57 - symbol: Mn # 65 coordinates: [ 0.374954340000000, 0.187500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 66 coordinates: [ 0.874954340000000, 0.187500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 67 coordinates: [ 0.374954340000000, 0.437500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 68 coordinates: [ 0.874954340000000, 0.437500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 69 coordinates: [ 0.374954340000000, 0.687500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 70 coordinates: [ 0.874954340000000, 0.687500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 71 coordinates: [ 0.374954340000000, 0.937500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 72 coordinates: [ 0.874954340000000, 0.937500000000000, 0.655680610000000 ] mass: 54.938045 reduced_to: 65 - symbol: Mn # 73 coordinates: [ 0.124954340000000, 0.187500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 74 coordinates: [ 0.624954340000000, 0.187500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 75 coordinates: [ 0.124954340000000, 0.437500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 76 coordinates: [ 0.624954340000000, 0.437500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 77 coordinates: [ 0.124954340000000, 0.687500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 78 coordinates: [ 0.624954340000000, 0.687500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 79 coordinates: [ 0.124954340000000, 0.937500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 80 coordinates: [ 0.624954340000000, 0.937500000000000, 0.844319390000000 ] mass: 54.938045 reduced_to: 73 - symbol: Mn # 81 coordinates: [ 0.125045660000000, 0.062500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 82 coordinates: [ 0.625045660000000, 0.062500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 83 coordinates: [ 0.125045660000000, 0.312500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 84 coordinates: [ 0.625045660000000, 0.312500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 85 coordinates: [ 0.125045660000000, 0.562500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 86 coordinates: [ 0.625045660000000, 0.562500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 87 coordinates: [ 0.125045660000000, 0.812500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 88 coordinates: [ 0.625045660000000, 0.812500000000000, 0.344319390000000 ] mass: 54.938045 reduced_to: 81 - symbol: Mn # 89 coordinates: [ 0.375045660000000, 0.062500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 90 coordinates: [ 0.875045660000000, 0.062500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 91 coordinates: [ 0.375045660000000, 0.312500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 92 coordinates: [ 0.875045660000000, 0.312500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 93 coordinates: [ 0.375045660000000, 0.562500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 94 coordinates: [ 0.875045660000000, 0.562500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 95 coordinates: [ 0.375045660000000, 0.812500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Mn # 96 coordinates: [ 0.875045660000000, 0.812500000000000, 0.155680610000000 ] mass: 54.938045 reduced_to: 89 - symbol: Ba # 97 coordinates: [ 0.124978020000000, 0.062500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.624978020000000, 0.062500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.124978020000000, 0.312500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.624978020000000, 0.312500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.124978020000000, 0.562500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.624978020000000, 0.562500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.124978020000000, 0.812500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.624978020000000, 0.812500000000000, 0.608310210000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.375021980000000, 0.187500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.875021980000000, 0.187500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.375021980000000, 0.437500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.875021980000000, 0.437500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.375021980000000, 0.687500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 110 coordinates: [ 0.875021980000000, 0.687500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 111 coordinates: [ 0.375021980000000, 0.937500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 112 coordinates: [ 0.875021980000000, 0.937500000000000, 0.391689790000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 113 coordinates: [ 0.374978020000000, 0.062500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.874978020000000, 0.062500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.374978020000000, 0.312500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.874978020000000, 0.312500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.374978020000000, 0.562500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.874978020000000, 0.562500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.374978020000000, 0.812500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.874978020000000, 0.812500000000000, 0.891689790000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.125021980000000, 0.187500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 122 coordinates: [ 0.625021980000000, 0.187500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 123 coordinates: [ 0.125021980000000, 0.437500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 124 coordinates: [ 0.625021980000000, 0.437500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 125 coordinates: [ 0.125021980000000, 0.687500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 126 coordinates: [ 0.625021980000000, 0.687500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 127 coordinates: [ 0.125021980000000, 0.937500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121 - symbol: Ba # 128 coordinates: [ 0.625021980000000, 0.937500000000000, 0.108310210000000 ] mass: 137.327000 reduced_to: 121displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2214458900000000, 0.0000000000000000, -0.1297779800000000 ] - [ -0.0024135900000000, 0.0000000000000000, 0.0004761500000000 ] - [ 0.0011380200000000, 0.0000391700000000, -0.0004140400000000 ] - [ -0.0006713400000000, -0.0000259700000000, 0.0002800300000000 ] - [ -0.0013793900000000, 0.0000000000000000, 0.0030032100000000 ] - [ -0.0024700800000000, 0.0000000000000000, 0.0034058500000000 ] - [ 0.0011380200000000, -0.0000391700000000, -0.0004140400000000 ] - [ -0.0006713400000000, 0.0000259700000000, 0.0002800300000000 ] - [ 0.0000523600000000, -0.0000019900000000, -0.0003697600000000 ] - [ 0.0009819300000000, -0.0000056300000000, -0.0016374800000000 ] - [ -0.0003215200000000, 0.0000170100000000, 0.0004059300000000 ] - [ -0.0001916400000000, 0.0000014200000000, 0.0000151200000000 ] - [ -0.0003215200000000, -0.0000170100000000, 0.0004059300000000 ] - [ -0.0001916400000000, -0.0000014200000000, 0.0000151200000000 ] - [ 0.0000523600000000, 0.0000019900000000, -0.0003697600000000 ] - [ 0.0009819300000000, 0.0000056300000000, -0.0016374800000000 ] - [ 0.0154050300000000, 0.0000000000000000, 0.0024088500000000 ] - [ 0.0152617300000000, 0.0000000000000000, 0.0023247100000000 ] - [ -0.0002065800000000, -0.0009925700000000, -0.0003773000000000 ] - [ -0.0002383000000000, 0.0010165300000000, -0.0003678500000000 ] - [ 0.0007535200000000, 0.0000000000000000, 0.0017654500000000 ] - [ 0.0008133700000000, 0.0000000000000000, 0.0018068800000000 ] - [ -0.0002065800000000, 0.0009925700000000, -0.0003773000000000 ] - [ -0.0002383000000000, -0.0010165300000000, -0.0003678500000000 ] - [ -0.0006681200000000, -0.0003089900000000, -0.0006683300000000 ] - [ -0.0006684200000000, 0.0003125200000000, -0.0006603000000000 ] - [ 0.0006729000000000, -0.0001156900000000, 0.0007765600000000 ] - [ 0.0006635000000000, 0.0001198500000000, 0.0007802100000000 ] - [ 0.0006729000000000, 0.0001156900000000, 0.0007765600000000 ] - [ 0.0006635000000000, -0.0001198500000000, 0.0007802100000000 ] - [ -0.0006681200000000, 0.0003089900000000, -0.0006683300000000 ] - [ -0.0006684200000000, -0.0003125200000000, -0.0006603000000000 ] - [ 0.0006155000000000, 0.0000000000000000, 0.0501946500000000 ] - [ 0.0000481300000000, 0.0000000000000000, 0.0515731400000000 ] - [ 0.0007169100000000, -0.0003528500000000, 0.0507896900000000 ] - [ 0.0003213100000000, -0.0004084900000000, 0.0505149500000000 ] - [ 0.0003698200000000, 0.0000000000000000, 0.0507831200000000 ] - [ 0.0003108100000000, 0.0000000000000000, 0.0507237200000000 ] - [ 0.0007169100000000, 0.0003528500000000, 0.0507896900000000 ] - [ 0.0003213100000000, 0.0004084900000000, 0.0505149500000000 ] - [ 0.0009343400000000, 0.0018435800000000, 0.0530064800000000 ] - [ -0.0001444100000000, -0.0010222700000000, 0.0514259400000000 ] - [ -0.0006361400000000, -0.0005484300000000, 0.0509952400000000 ] - [ -0.0007416600000000, -0.0006062600000000, 0.0499421500000000 ] - [ -0.0006361400000000, 0.0005484300000000, 0.0509952400000000 ] - [ -0.0007416600000000, 0.0006062600000000, 0.0499421500000000 ] - [ 0.0009343400000000, -0.0018435800000000, 0.0530064800000000 ] - [ -0.0001444100000000, 0.0010222700000000, 0.0514259400000000 ] - [ 0.0000471600000000, 0.0000000000000000, -0.0501120000000000 ] - [ 0.0006232300000000, 0.0000000000000000, -0.0514931700000000 ] - [ 0.0003120800000000, 0.0004059800000000, -0.0512120700000000 ] - [ 0.0007192300000000, 0.0003457800000000, -0.0509364800000000 ] - [ 0.0003177000000000, 0.0000000000000000, -0.0509440700000000 ] - [ 0.0003681100000000, 0.0000000000000000, -0.0508879400000000 ] - [ 0.0003120800000000, -0.0004059800000000, -0.0512120700000000 ] - [ 0.0007192300000000, -0.0003457800000000, -0.0509364800000000 ] - [ -0.0001309400000000, 0.0010483200000000, -0.0502746900000000 ] - [ 0.0009872200000000, -0.0018695900000000, -0.0487138700000000 ] - [ -0.0007435300000000, 0.0006147000000000, -0.0517983100000000 ] - [ -0.0006302100000000, 0.0005428200000000, -0.0506558600000000 ] - [ -0.0007435300000000, -0.0006147000000000, -0.0517983100000000 ] - [ -0.0006302100000000, -0.0005428200000000, -0.0506558600000000 ] - [ -0.0001309400000000, -0.0010483200000000, -0.0502746900000000 ] - [ 0.0009872200000000, 0.0018695900000000, -0.0487138700000000 ] - [ 0.0011632400000000, -0.0000233800000000, 0.0392110300000000 ] - [ 0.0003558900000000, -0.0003375700000000, 0.0394371000000000 ] - [ 0.0005538300000000, 0.0000373600000000, 0.0386067300000000 ] - [ 0.0000781600000000, -0.0000951300000000, 0.0381032100000000 ] - [ 0.0005538300000000, -0.0000373600000000, 0.0386067300000000 ] - [ 0.0000781600000000, 0.0000951300000000, 0.0381032100000000 ] - [ 0.0011632400000000, 0.0000233800000000, 0.0392110300000000 ] - [ 0.0003558900000000, 0.0003375700000000, 0.0394371000000000 ] - [ 0.0003447200000000, 0.0003289200000000, -0.0378568800000000 ] - [ 0.0011353500000000, 0.0000253700000000, -0.0380893900000000 ] - [ 0.0000593100000000, 0.0000967100000000, -0.0391773300000000 ] - [ 0.0005364000000000, -0.0000452400000000, -0.0386984700000000 ] - [ 0.0000593100000000, -0.0000967100000000, -0.0391773300000000 ] - [ 0.0005364000000000, 0.0000452400000000, -0.0386984700000000 ] - [ 0.0003447200000000, -0.0003289200000000, -0.0378568800000000 ] - [ 0.0011353500000000, -0.0000253700000000, -0.0380893900000000 ] - [ 0.0885933300000000, 0.0000000000000000, 0.0294943400000000 ] - [ -0.0004098000000000, 0.0000000000000000, -0.0402971500000000 ] - [ -0.0004903900000000, 0.0014883600000000, -0.0382937400000000 ] - [ -0.0003169800000000, 0.0003750900000000, -0.0376843900000000 ] - [ 0.0000188300000000, 0.0000000000000000, -0.0412357800000000 ] - [ 0.0006309900000000, 0.0000000000000000, -0.0399283200000000 ] - [ -0.0004903900000000, -0.0014883600000000, -0.0382937400000000 ] - [ -0.0003169800000000, -0.0003750900000000, -0.0376843900000000 ] - [ -0.0003528200000000, 0.0000000000000000, 0.0369202300000000 ] - [ 0.0855507600000000, 0.0000000000000000, 0.1036323000000000 ] - [ -0.0003060300000000, -0.0003646800000000, 0.0396086600000000 ] - [ -0.0004719800000000, -0.0015184100000000, 0.0389773600000000 ] - [ 0.0006688100000000, 0.0000000000000000, 0.0373978400000000 ] - [ 0.0000080600000000, 0.0000000000000000, 0.0359899400000000 ] - [ -0.0003060300000000, 0.0003646800000000, 0.0396086600000000 ] - [ -0.0004719800000000, 0.0015184100000000, 0.0389773600000000 ] - [ -0.0003008700000000, 0.0000000000000000, -0.0082500600000000 ] - [ -0.0001059400000000, 0.0000000000000000, -0.0083255000000000 ] - [ -0.0001491300000000, 0.0002095800000000, -0.0082765800000000 ] - [ -0.0004355900000000, -0.0000385600000000, -0.0084148200000000 ] - [ -0.0002224700000000, 0.0000000000000000, -0.0089350700000000 ] - [ -0.0003616600000000, 0.0000000000000000, -0.0085359600000000 ] - [ -0.0001491300000000, -0.0002095800000000, -0.0082765800000000 ] - [ -0.0004355900000000, 0.0000385600000000, -0.0084148200000000 ] - [ -0.0000411800000000, -0.0002003600000000, 0.0078664900000000 ] - [ 0.0028707700000000, -0.0050480100000000, 0.0053481800000000 ] - [ 0.0001663900000000, 0.0000599200000000, 0.0080991000000000 ] - [ 0.0004982900000000, 0.0007098400000000, 0.0081683600000000 ] - [ 0.0001663900000000, -0.0000599200000000, 0.0080991000000000 ] - [ 0.0004982900000000, -0.0007098400000000, 0.0081683600000000 ] - [ -0.0000411800000000, 0.0002003600000000, 0.0078664900000000 ] - [ 0.0028707700000000, 0.0050480100000000, 0.0053481800000000 ] - [ -0.0001006600000000, 0.0000000000000000, 0.0084211100000000 ] - [ -0.0002930500000000, 0.0000000000000000, 0.0085387200000000 ] - [ -0.0004387800000000, 0.0000315900000000, 0.0083597400000000 ] - [ -0.0001471000000000, -0.0002033400000000, 0.0084748700000000 ] - [ -0.0003576300000000, 0.0000000000000000, 0.0082449700000000 ] - [ -0.0002241100000000, 0.0000000000000000, 0.0078206800000000 ] - [ -0.0004387800000000, -0.0000315900000000, 0.0083597400000000 ] - [ -0.0001471000000000, 0.0002033400000000, 0.0084748700000000 ] - [ 0.0029394100000000, 0.0051958600000000, -0.0115411500000000 ] - [ -0.0000512600000000, 0.0002016900000000, -0.0089037400000000 ] - [ 0.0005036600000000, -0.0007159100000000, -0.0085983000000000 ] - [ 0.0001525700000000, -0.0000599200000000, -0.0086734600000000 ] - [ 0.0005036600000000, 0.0007159100000000, -0.0085983000000000 ] - [ 0.0001525700000000, 0.0000599200000000, -0.0086734600000000 ] - [ 0.0029394100000000, -0.0051958600000000, -0.0115411500000000 ] - [ -0.0000512600000000, -0.0002016900000000, -0.0089037400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2212962200000000, -0.0000000000000000, 0.1302741900000000 ] - [ 0.0022350600000000, -0.0000000000000000, 0.0000078600000000 ] - [ -0.0013112800000000, 0.0000371900000000, 0.0009031700000000 ] - [ 0.0004985300000000, -0.0000279500000000, 0.0002100800000000 ] - [ 0.0012226100000000, -0.0000000000000000, -0.0025069400000000 ] - [ 0.0022856300000000, -0.0000000000000000, -0.0029243500000000 ] - [ -0.0013112800000000, -0.0000371900000000, 0.0009031700000000 ] - [ 0.0004985300000000, 0.0000279500000000, 0.0002100800000000 ] - [ 0.0001174200000000, 0.0000065000000000, -0.0001205500000000 ] - [ -0.0008167400000000, -0.0000093300000000, 0.0011490500000000 ] - [ 0.0004946100000000, 0.0000119900000000, -0.0008942500000000 ] - [ 0.0003606000000000, -0.0000076000000000, -0.0005021800000000 ] - [ 0.0004946100000000, -0.0000119900000000, -0.0008942500000000 ] - [ 0.0003606000000000, 0.0000076000000000, -0.0005021800000000 ] - [ 0.0001174200000000, -0.0000065000000000, -0.0001205500000000 ] - [ -0.0008167400000000, 0.0000093300000000, 0.0011490500000000 ] - [ -0.0154386800000000, -0.0000000000000000, -0.0028083000000000 ] - [ -0.0155927300000000, -0.0000000000000000, -0.0028933500000000 ] - [ 0.0000525700000000, 0.0010155400000000, -0.0001110900000000 ] - [ 0.0000411200000000, -0.0009932300000000, -0.0001129500000000 ] - [ -0.0009910300000000, -0.0000000000000000, -0.0022889200000000 ] - [ -0.0009337600000000, -0.0000000000000000, -0.0022531100000000 ] - [ 0.0000525700000000, -0.0010155400000000, -0.0001110900000000 ] - [ 0.0000411200000000, 0.0009932300000000, -0.0001129500000000 ] - [ 0.0008389500000000, 0.0003152200000000, 0.0011409300000000 ] - [ 0.0008595200000000, -0.0003073400000000, 0.0011565200000000 ] - [ -0.0004975000000000, 0.0001137400000000, -0.0002922700000000 ] - [ -0.0004829200000000, -0.0001206000000000, -0.0002912800000000 ] - [ -0.0004975000000000, -0.0001137400000000, -0.0002922700000000 ] - [ -0.0004829200000000, 0.0001206000000000, -0.0002912800000000 ] - [ 0.0008389500000000, -0.0003152200000000, 0.0011409300000000 ] - [ 0.0008595200000000, 0.0003073400000000, 0.0011565200000000 ] - [ 0.0001588100000000, -0.0000000000000000, 0.0515086200000000 ] - [ 0.0007453100000000, -0.0000000000000000, 0.0501347700000000 ] - [ 0.0000656400000000, 0.0003463000000000, 0.0509304100000000 ] - [ 0.0004790100000000, 0.0004039500000000, 0.0511992500000000 ] - [ 0.0004168500000000, -0.0000000000000000, 0.0509008100000000 ] - [ 0.0004744200000000, -0.0000000000000000, 0.0509573900000000 ] - [ 0.0000656400000000, -0.0003463000000000, 0.0509304100000000 ] - [ 0.0004790100000000, -0.0004039500000000, 0.0511992500000000 ] - [ -0.0017780400000000, -0.0018766300000000, 0.0487041200000000 ] - [ -0.0006537400000000, 0.0010480000000000, 0.0502726200000000 ] - [ -0.0001607200000000, 0.0005489900000000, 0.0506499300000000 ] - [ -0.0000426500000000, 0.0006117500000000, 0.0517981700000000 ] - [ -0.0001607200000000, -0.0005489900000000, 0.0506499300000000 ] - [ -0.0000426500000000, -0.0006117500000000, 0.0517981700000000 ] - [ -0.0017780400000000, 0.0018766300000000, 0.0487041200000000 ] - [ -0.0006537400000000, -0.0010480000000000, 0.0502726200000000 ] - [ 0.0007354900000000, -0.0000000000000000, -0.0515894800000000 ] - [ 0.0001771500000000, -0.0000000000000000, -0.0502080000000000 ] - [ 0.0004653500000000, -0.0004131700000000, -0.0505027700000000 ] - [ 0.0000726700000000, -0.0003519600000000, -0.0507810300000000 ] - [ 0.0004735400000000, -0.0000000000000000, -0.0507405100000000 ] - [ 0.0004213100000000, -0.0000000000000000, -0.0507999800000000 ] - [ 0.0004653500000000, 0.0004131700000000, -0.0505027700000000 ] - [ 0.0000726700000000, 0.0003519600000000, -0.0507810300000000 ] - [ -0.0006476900000000, -0.0010324600000000, -0.0514213200000000 ] - [ -0.0017191800000000, 0.0018449200000000, -0.0529985900000000 ] - [ -0.0000501200000000, -0.0005990000000000, -0.0499387100000000 ] - [ -0.0001470900000000, -0.0005574500000000, -0.0509915300000000 ] - [ -0.0000501200000000, 0.0005990000000000, -0.0499387100000000 ] - [ -0.0001470900000000, 0.0005574500000000, -0.0509915300000000 ] - [ -0.0006476900000000, 0.0010324600000000, -0.0514213200000000 ] - [ -0.0017191800000000, -0.0018449200000000, -0.0529985900000000 ] - [ -0.0001422700000000, 0.0000188200000000, 0.0380860600000000 ] - [ 0.0006424100000000, 0.0003309300000000, 0.0378587500000000 ] - [ 0.0004543400000000, -0.0000379600000000, 0.0386955000000000 ] - [ 0.0009292200000000, 0.0001006000000000, 0.0391800800000000 ] - [ 0.0004543400000000, 0.0000379600000000, 0.0386955000000000 ] - [ 0.0009292200000000, -0.0001006000000000, 0.0391800800000000 ] - [ -0.0001422700000000, -0.0000188200000000, 0.0380860600000000 ] - [ 0.0006424100000000, -0.0003309300000000, 0.0378587500000000 ] - [ 0.0006364200000000, -0.0003351500000000, -0.0394371600000000 ] - [ -0.0001748400000000, -0.0000275100000000, -0.0392074300000000 ] - [ 0.0009141300000000, -0.0000862500000000, -0.0381090700000000 ] - [ 0.0004362100000000, 0.0000406000000000, -0.0386035000000000 ] - [ 0.0009141300000000, 0.0000862500000000, -0.0381090700000000 ] - [ 0.0004362100000000, -0.0000406000000000, -0.0386035000000000 ] - [ 0.0006364200000000, 0.0003351500000000, -0.0394371600000000 ] - [ -0.0001748400000000, 0.0000275100000000, -0.0392074300000000 ] - [ -0.0865501600000000, -0.0000000000000000, -0.1036214600000000 ] - [ -0.0006318100000000, -0.0000000000000000, -0.0369240300000000 ] - [ -0.0005216700000000, -0.0015158100000000, -0.0389791000000000 ] - [ -0.0006833700000000, -0.0003634000000000, -0.0396068200000000 ] - [ -0.0009952000000000, -0.0000000000000000, -0.0359880300000000 ] - [ -0.0016516100000000, -0.0000000000000000, -0.0373939200000000 ] - [ -0.0005216700000000, 0.0015158100000000, -0.0389791000000000 ] - [ -0.0006833700000000, 0.0003634000000000, -0.0396068200000000 ] - [ -0.0005880900000000, -0.0000000000000000, 0.0402979400000000 ] - [ -0.0895739000000000, -0.0000000000000000, -0.0295066100000000 ] - [ -0.0006734300000000, 0.0003738600000000, 0.0376849000000000 ] - [ -0.0004976000000000, 0.0014877200000000, 0.0382889800000000 ] - [ -0.0016263500000000, -0.0000000000000000, 0.0399217600000000 ] - [ -0.0010128200000000, -0.0000000000000000, 0.0412366500000000 ] - [ -0.0006734300000000, -0.0003738600000000, 0.0376849000000000 ] - [ -0.0004976000000000, -0.0014877200000000, 0.0382889800000000 ] - [ -0.0002013000000000, -0.0000000000000000, -0.0085611700000000 ] - [ -0.0003792600000000, -0.0000000000000000, -0.0084358700000000 ] - [ -0.0003465900000000, -0.0002008900000000, -0.0084876300000000 ] - [ -0.0000410000000000, 0.0000318200000000, -0.0083710200000000 ] - [ -0.0002709200000000, -0.0000000000000000, -0.0078372400000000 ] - [ -0.0001201400000000, -0.0000000000000000, -0.0082546700000000 ] - [ -0.0003465900000000, 0.0002008900000000, -0.0084876300000000 ] - [ -0.0000410000000000, -0.0000318200000000, -0.0083710200000000 ] - [ 0.0005349700000000, 0.0001948200000000, 0.0088897600000000 ] - [ -0.0024476900000000, 0.0051944400000000, 0.0115405000000000 ] - [ 0.0003294400000000, -0.0000554700000000, 0.0086602700000000 ] - [ -0.0000128300000000, -0.0007169200000000, 0.0086017300000000 ] - [ 0.0003294400000000, 0.0000554700000000, 0.0086602700000000 ] - [ -0.0000128300000000, 0.0007169200000000, 0.0086017300000000 ] - [ 0.0005349700000000, -0.0001948200000000, 0.0088897600000000 ] - [ -0.0024476900000000, -0.0051944400000000, 0.0115405000000000 ] - [ -0.0003815700000000, -0.0000000000000000, 0.0083487700000000 ] - [ -0.0001840200000000, -0.0000000000000000, 0.0082467800000000 ] - [ -0.0000540300000000, -0.0000394600000000, 0.0084216700000000 ] - [ -0.0003347800000000, 0.0002094200000000, 0.0082837700000000 ] - [ -0.0001314000000000, -0.0000000000000000, 0.0085523800000000 ] - [ -0.0002593000000000, -0.0000000000000000, 0.0089272800000000 ] - [ -0.0000540300000000, 0.0000394600000000, 0.0084216700000000 ] - [ -0.0003347800000000, -0.0002094200000000, 0.0082837700000000 ] - [ -0.0023834000000000, -0.0050528100000000, -0.0053332100000000 ] - [ 0.0005251600000000, -0.0002046200000000, -0.0078568800000000 ] - [ -0.0000114900000000, 0.0007109600000000, -0.0081574500000000 ] - [ 0.0003201900000000, 0.0000609700000000, -0.0080880400000000 ] - [ -0.0000114900000000, -0.0007109600000000, -0.0081574500000000 ] - [ 0.0003201900000000, -0.0000609700000000, -0.0080880400000000 ] - [ -0.0023834000000000, 0.0050528100000000, -0.0053332100000000 ] - [ 0.0005251600000000, 0.0002046200000000, -0.0078568800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000831400000000, -0.0364735900000000, 0.0002393700000000 ] - [ -0.0000934200000000, -0.0032965600000000, 0.0002462200000000 ] - [ -0.0000862800000000, -0.0012074300000000, 0.0002341400000000 ] - [ -0.0000817300000000, 0.0013030600000000, 0.0002535800000000 ] - [ -0.0000794100000000, 0.0009417900000000, 0.0002472200000000 ] - [ -0.0000947800000000, -0.0002772700000000, 0.0002412900000000 ] - [ -0.0000652700000000, -0.0011776400000000, 0.0002535700000000 ] - [ -0.0000942400000000, 0.0012590000000000, 0.0002404700000000 ] - [ 0.0000791500000000, 0.0000825100000000, -0.0002339300000000 ] - [ 0.0000869600000000, 0.0014858200000000, -0.0002573500000000 ] - [ 0.0000711400000000, 0.0005666600000000, -0.0002498600000000 ] - [ 0.0001066900000000, -0.0012585200000000, -0.0002444000000000 ] - [ 0.0000831100000000, 0.0005699600000000, -0.0002455300000000 ] - [ 0.0000893500000000, -0.0012242700000000, -0.0002368200000000 ] - [ 0.0000858800000000, 0.0000661000000000, -0.0002475700000000 ] - [ 0.0000893300000000, 0.0015176200000000, -0.0002412800000000 ] - [ -0.0001502600000000, -0.0023309600000000, -0.0002493200000000 ] - [ -0.0000205500000000, -0.0023342800000000, -0.0002396900000000 ] - [ -0.0010760400000000, 0.0002533200000000, -0.0018679300000000 ] - [ 0.0008938200000000, 0.0002557000000000, 0.0013831300000000 ] - [ -0.0001149600000000, -0.0020860400000000, -0.0002496200000000 ] - [ -0.0000598000000000, -0.0020847500000000, -0.0002358700000000 ] - [ 0.0009182300000000, 0.0001711700000000, 0.0013840900000000 ] - [ -0.0011057200000000, 0.0001703400000000, -0.0018655900000000 ] - [ -0.0002329100000000, 0.0002711300000000, -0.0006815000000000 ] - [ 0.0004113000000000, 0.0002607700000000, 0.0011620600000000 ] - [ -0.0000361000000000, -0.0009411800000000, -0.0004438600000000 ] - [ 0.0002195900000000, -0.0009235000000000, 0.0009317000000000 ] - [ 0.0001890600000000, -0.0009453100000000, 0.0009163900000000 ] - [ -0.0000249900000000, -0.0009318300000000, -0.0004329300000000 ] - [ 0.0003816600000000, 0.0002785800000000, 0.0011182600000000 ] - [ -0.0002043900000000, 0.0002627400000000, -0.0006313600000000 ] - [ 0.0003920900000000, 0.0001036800000000, 0.0508531000000000 ] - [ 0.0004004100000000, 0.0004548500000000, 0.0508788700000000 ] - [ 0.0001561100000000, 0.0002506200000000, 0.0503989500000000 ] - [ 0.0006025500000000, -0.0003199600000000, 0.0508631500000000 ] - [ 0.0003999500000000, -0.0002425000000000, 0.0508421800000000 ] - [ 0.0004023200000000, -0.0000920000000000, 0.0508583500000000 ] - [ 0.0006327500000000, 0.0002639000000000, 0.0512999200000000 ] - [ 0.0001842700000000, -0.0003040800000000, 0.0508104000000000 ] - [ 0.0011724400000000, 0.0028318600000000, 0.0493931800000000 ] - [ -0.0000221100000000, 0.0000440000000000, 0.0526328100000000 ] - [ -0.0004445800000000, 0.0005409500000000, 0.0533536100000000 ] - [ -0.0000328200000000, -0.0012794500000000, 0.0498150700000000 ] - [ -0.0003400000000000, 0.0005237600000000, 0.0482737000000000 ] - [ -0.0007578800000000, -0.0012774800000000, 0.0518382700000000 ] - [ -0.0019670100000000, 0.0028045100000000, 0.0523609700000000 ] - [ -0.0007723600000000, 0.0000252000000000, 0.0490978000000000 ] - [ 0.0003800300000000, 0.0004500400000000, -0.0508741100000000 ] - [ 0.0004035200000000, 0.0001156000000000, -0.0508506500000000 ] - [ 0.0001757400000000, -0.0003111500000000, -0.0508532200000000 ] - [ 0.0006449500000000, 0.0002426700000000, -0.0503994800000000 ] - [ 0.0003795500000000, -0.0001029100000000, -0.0508588800000000 ] - [ 0.0003945100000000, -0.0002357300000000, -0.0508376600000000 ] - [ 0.0005995500000000, -0.0002981400000000, -0.0508207200000000 ] - [ 0.0001561000000000, 0.0002544200000000, -0.0512915500000000 ] - [ -0.0007733400000000, 0.0000394000000000, -0.0526355300000000 ] - [ -0.0019501900000000, 0.0028298000000000, -0.0493832300000000 ] - [ -0.0007616400000000, -0.0012747400000000, -0.0498111400000000 ] - [ -0.0003387400000000, 0.0005363400000000, -0.0533572500000000 ] - [ -0.0000328500000000, -0.0012745300000000, -0.0518400900000000 ] - [ -0.0004432900000000, 0.0005217700000000, -0.0482724600000000 ] - [ -0.0000222900000000, 0.0000231800000000, -0.0490974000000000 ] - [ 0.0011820700000000, 0.0028106400000000, -0.0523671500000000 ] - [ 0.0006028400000000, 0.0001031400000000, 0.0386294700000000 ] - [ 0.0006929700000000, -0.0013647700000000, 0.0386847400000000 ] - [ 0.0003076000000000, 0.0006160500000000, 0.0390929800000000 ] - [ 0.0002434800000000, 0.0008335400000000, 0.0385394100000000 ] - [ 0.0007413500000000, 0.0005824500000000, 0.0382249700000000 ] - [ 0.0007737700000000, 0.0008014400000000, 0.0387551000000000 ] - [ 0.0003828300000000, 0.0001062700000000, 0.0386781200000000 ] - [ 0.0002655700000000, -0.0013726700000000, 0.0386037900000000 ] - [ 0.0002967900000000, -0.0013602900000000, -0.0386867400000000 ] - [ 0.0003929200000000, 0.0001043500000000, -0.0386296600000000 ] - [ 0.0007400600000000, 0.0008419100000000, -0.0385341200000000 ] - [ 0.0006697500000000, 0.0006097900000000, -0.0391008500000000 ] - [ 0.0002294300000000, 0.0008026900000000, -0.0387649100000000 ] - [ 0.0002556300000000, 0.0005828300000000, -0.0382164500000000 ] - [ 0.0007217100000000, -0.0013754700000000, -0.0386087300000000 ] - [ 0.0006059300000000, 0.0001125000000000, -0.0386819400000000 ] - [ -0.0005264900000000, 0.0050754100000000, -0.0387530800000000 ] - [ -0.0004789700000000, 0.0024031700000000, -0.0386294800000000 ] - [ 0.0008952400000000, -0.0006411300000000, -0.0372778400000000 ] - [ -0.0007101300000000, -0.0001751800000000, -0.0383262000000000 ] - [ -0.0004997800000000, 0.0002442000000000, -0.0385891600000000 ] - [ -0.0005149000000000, 0.0022676700000000, -0.0386400800000000 ] - [ -0.0019552000000000, -0.0005370900000000, -0.0399646900000000 ] - [ -0.0003133300000000, -0.0000510000000000, -0.0389007600000000 ] - [ -0.0005094800000000, 0.0023937400000000, 0.0386368400000000 ] - [ -0.0004634700000000, 0.0050839500000000, 0.0387517600000000 ] - [ -0.0002694500000000, -0.0001751600000000, 0.0383211000000000 ] - [ -0.0018949300000000, -0.0006431800000000, 0.0372798700000000 ] - [ -0.0004762700000000, 0.0022719600000000, 0.0386443200000000 ] - [ -0.0004893700000000, 0.0002323800000000, 0.0385863700000000 ] - [ -0.0006826500000000, -0.0000563600000000, 0.0389018000000000 ] - [ 0.0009659000000000, -0.0005376800000000, 0.0399648000000000 ] - [ -0.0002517000000000, -0.0003048100000000, -0.0083837200000000 ] - [ -0.0002400500000000, 0.0000882400000000, -0.0083815200000000 ] - [ -0.0001970200000000, -0.0000606300000000, -0.0081515400000000 ] - [ -0.0002587100000000, 0.0001678600000000, -0.0086058200000000 ] - [ -0.0002349700000000, -0.0000846600000000, -0.0083811100000000 ] - [ -0.0002519900000000, 0.0003451800000000, -0.0083786300000000 ] - [ -0.0002932100000000, -0.0000677100000000, -0.0086221500000000 ] - [ -0.0002349900000000, 0.0001873100000000, -0.0081934500000000 ] - [ 0.0005109900000000, -0.0000446300000000, 0.0088012300000000 ] - [ -0.0043723800000000, 0.0052697500000000, 0.0127791100000000 ] - [ 0.0000033100000000, 0.0000461500000000, 0.0081351800000000 ] - [ 0.0002831200000000, -0.0000100500000000, 0.0083400400000000 ] - [ 0.0004719200000000, 0.0000590100000000, 0.0086415500000000 ] - [ 0.0002294900000000, -0.0000037900000000, 0.0083834300000000 ] - [ -0.0000108300000000, -0.0000759600000000, 0.0079801600000000 ] - [ 0.0047361200000000, 0.0051580700000000, 0.0041485700000000 ] - [ -0.0002425600000000, 0.0000889400000000, 0.0083878300000000 ] - [ -0.0002391000000000, -0.0003068100000000, 0.0083732500000000 ] - [ -0.0002379200000000, 0.0001735700000000, 0.0085920200000000 ] - [ -0.0002804700000000, -0.0000633100000000, 0.0081578400000000 ] - [ -0.0002511000000000, 0.0003456800000000, 0.0083777000000000 ] - [ -0.0002356100000000, -0.0000875800000000, 0.0083827900000000 ] - [ -0.0002538900000000, 0.0001813100000000, 0.0082009100000000 ] - [ -0.0001901500000000, -0.0000625700000000, 0.0086020300000000 ] - [ 0.0048560800000000, 0.0052718500000000, -0.0127799200000000 ] - [ -0.0000224600000000, -0.0000448400000000, -0.0088001300000000 ] - [ 0.0002068700000000, -0.0000055500000000, -0.0083580700000000 ] - [ 0.0004843800000000, 0.0000420600000000, -0.0081170100000000 ] - [ 0.0002710000000000, -0.0000047200000000, -0.0083788300000000 ] - [ -0.0000038300000000, 0.0000571500000000, -0.0086430900000000 ] - [ -0.0042373200000000, 0.0051578400000000, -0.0041355800000000 ] - [ 0.0004865200000000, -0.0000695200000000, -0.0079807600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.1300775600000000, 0.0000000000000000, -0.1428971000000000 ] - [ 0.0001381900000000, 0.0000000000000000, 0.0008394700000000 ] - [ -0.0007436200000000, 0.0000074800000000, 0.0015734700000000 ] - [ -0.0000593000000000, -0.0000193300000000, 0.0005310800000000 ] - [ 0.0026623500000000, 0.0000000000000000, -0.0038609800000000 ] - [ 0.0030676800000000, 0.0000000000000000, -0.0040086000000000 ] - [ -0.0007436200000000, -0.0000074800000000, 0.0015734700000000 ] - [ -0.0000593000000000, 0.0000193300000000, 0.0005310800000000 ] - [ -0.0000400000000000, 0.0000050900000000, -0.0007279700000000 ] - [ -0.0013057300000000, -0.0000181900000000, 0.0026136300000000 ] - [ 0.0007385600000000, 0.0000164800000000, -0.0012114000000000 ] - [ 0.0003433000000000, -0.0000138500000000, -0.0012651000000000 ] - [ 0.0007385600000000, -0.0000164800000000, -0.0012114000000000 ] - [ 0.0003433000000000, 0.0000138500000000, -0.0012651000000000 ] - [ -0.0000400000000000, -0.0000050900000000, -0.0007279700000000 ] - [ -0.0013057300000000, 0.0000181900000000, 0.0026136300000000 ] - [ -0.0027068900000000, 0.0000000000000000, -0.0050084800000000 ] - [ -0.0026849500000000, 0.0000000000000000, -0.0049993900000000 ] - [ 0.0000520400000000, 0.0016256900000000, -0.0000901800000000 ] - [ 0.0000384900000000, -0.0016153500000000, -0.0001056800000000 ] - [ -0.0021308000000000, 0.0000000000000000, -0.0034647200000000 ] - [ -0.0020876600000000, 0.0000000000000000, -0.0034310100000000 ] - [ 0.0000520400000000, -0.0016256900000000, -0.0000901800000000 ] - [ 0.0000384900000000, 0.0016153500000000, -0.0001056800000000 ] - [ 0.0009867400000000, 0.0008908400000000, 0.0011420800000000 ] - [ 0.0010022100000000, -0.0008983600000000, 0.0011826000000000 ] - [ -0.0004557500000000, 0.0006795900000000, -0.0005004000000000 ] - [ -0.0004383900000000, -0.0006808200000000, -0.0004960100000000 ] - [ -0.0004557500000000, -0.0006795900000000, -0.0005004000000000 ] - [ -0.0004383900000000, 0.0006808200000000, -0.0004960100000000 ] - [ 0.0009867400000000, -0.0008908400000000, 0.0011420800000000 ] - [ 0.0010022100000000, 0.0008983600000000, 0.0011826000000000 ] - [ -0.0001269700000000, 0.0000000000000000, 0.0504654100000000 ] - [ 0.0004234400000000, 0.0000000000000000, 0.0488750400000000 ] - [ 0.0005530400000000, 0.0000582300000000, 0.0520577800000000 ] - [ 0.0003075900000000, 0.0006528900000000, 0.0516009000000000 ] - [ 0.0008353500000000, 0.0000000000000000, 0.0492968200000000 ] - [ 0.0002020200000000, 0.0000000000000000, 0.0505470600000000 ] - [ 0.0005530400000000, -0.0000582300000000, 0.0520577800000000 ] - [ 0.0003075900000000, -0.0006528900000000, 0.0516009000000000 ] - [ 0.0015099300000000, 0.0035204700000000, 0.0534951200000000 ] - [ -0.0007069900000000, 0.0009456000000000, 0.0502814100000000 ] - [ 0.0001271600000000, 0.0008034100000000, 0.0507794800000000 ] - [ -0.0004482500000000, 0.0008457900000000, 0.0521915200000000 ] - [ 0.0001271600000000, -0.0008034100000000, 0.0507794800000000 ] - [ -0.0004482500000000, -0.0008457900000000, 0.0521915200000000 ] - [ 0.0015099300000000, -0.0035204700000000, 0.0534951200000000 ] - [ -0.0007069900000000, -0.0009456000000000, 0.0502814100000000 ] - [ 0.0004137600000000, 0.0000000000000000, -0.0528041500000000 ] - [ -0.0001021000000000, 0.0000000000000000, -0.0512334000000000 ] - [ 0.0003037100000000, -0.0006456700000000, -0.0501039600000000 ] - [ 0.0005549500000000, -0.0000639400000000, -0.0496551200000000 ] - [ 0.0002069400000000, 0.0000000000000000, -0.0511516000000000 ] - [ 0.0008296400000000, 0.0000000000000000, -0.0523968600000000 ] - [ 0.0003037100000000, 0.0006456700000000, -0.0501039600000000 ] - [ 0.0005549500000000, 0.0000639400000000, -0.0496551200000000 ] - [ -0.0007169500000000, -0.0009505400000000, -0.0514384200000000 ] - [ 0.0014883800000000, -0.0035685200000000, -0.0481521200000000 ] - [ -0.0004661300000000, -0.0008512300000000, -0.0495168000000000 ] - [ 0.0001360900000000, -0.0008287300000000, -0.0508657700000000 ] - [ -0.0004661300000000, 0.0008512300000000, -0.0495168000000000 ] - [ 0.0001360900000000, 0.0008287300000000, -0.0508657700000000 ] - [ -0.0007169500000000, 0.0009505400000000, -0.0514384200000000 ] - [ 0.0014883800000000, 0.0035685200000000, -0.0481521200000000 ] - [ 0.0002568400000000, 0.0001276200000000, 0.0382083300000000 ] - [ 0.0006805900000000, 0.0007506400000000, 0.0373526700000000 ] - [ 0.0003235300000000, -0.0003066300000000, 0.0390305600000000 ] - [ 0.0006103000000000, 0.0000663100000000, 0.0397406900000000 ] - [ 0.0003235300000000, 0.0003066300000000, 0.0390305600000000 ] - [ 0.0006103000000000, -0.0000663100000000, 0.0397406900000000 ] - [ 0.0002568400000000, -0.0001276200000000, 0.0382083300000000 ] - [ 0.0006805900000000, -0.0007506400000000, 0.0373526700000000 ] - [ 0.0006906500000000, -0.0007384700000000, -0.0399483600000000 ] - [ 0.0002520900000000, -0.0001467100000000, -0.0390883300000000 ] - [ 0.0005830000000000, -0.0000483500000000, -0.0375362000000000 ] - [ 0.0002887900000000, 0.0003071100000000, -0.0382761400000000 ] - [ 0.0005830000000000, 0.0000483500000000, -0.0375362000000000 ] - [ 0.0002887900000000, -0.0003071100000000, -0.0382761400000000 ] - [ 0.0006906500000000, 0.0007384700000000, -0.0399483600000000 ] - [ 0.0002520900000000, 0.0001467100000000, -0.0390883300000000 ] - [ 0.0702811600000000, 0.0000000000000000, 0.0244988100000000 ] - [ 0.0006663700000000, 0.0000000000000000, -0.0389839500000000 ] - [ 0.0000647100000000, -0.0016327500000000, -0.0401525200000000 ] - [ -0.0006185500000000, -0.0002438300000000, -0.0392308400000000 ] - [ -0.0012098000000000, 0.0000000000000000, -0.0352896700000000 ] - [ -0.0009574200000000, 0.0000000000000000, -0.0372256600000000 ] - [ 0.0000647100000000, 0.0016327500000000, -0.0401525200000000 ] - [ -0.0006185500000000, 0.0002438300000000, -0.0392308400000000 ] - [ 0.0006978200000000, 0.0000000000000000, 0.0381895100000000 ] - [ 0.0679477800000000, 0.0000000000000000, 0.1003033400000000 ] - [ -0.0005913700000000, 0.0002453900000000, 0.0380337000000000 ] - [ 0.0001067900000000, 0.0016137200000000, 0.0371200300000000 ] - [ -0.0008916300000000, 0.0000000000000000, 0.0401104500000000 ] - [ -0.0012113700000000, 0.0000000000000000, 0.0419144200000000 ] - [ -0.0005913700000000, -0.0002453900000000, 0.0380337000000000 ] - [ 0.0001067900000000, -0.0016137200000000, 0.0371200300000000 ] - [ -0.0006232700000000, 0.0000000000000000, -0.0085053500000000 ] - [ -0.0002523900000000, 0.0000000000000000, -0.0084733300000000 ] - [ -0.0003455200000000, -0.0000727600000000, -0.0082476900000000 ] - [ -0.0000104400000000, -0.0000257500000000, -0.0084072500000000 ] - [ -0.0003547600000000, 0.0000000000000000, -0.0076929100000000 ] - [ -0.0000516900000000, 0.0000000000000000, -0.0081883900000000 ] - [ -0.0003455200000000, 0.0000727600000000, -0.0082476900000000 ] - [ -0.0000104400000000, 0.0000257500000000, -0.0084072500000000 ] - [ 0.0011828500000000, 0.0005915500000000, 0.0086306100000000 ] - [ -0.0043564100000000, 0.0054681900000000, 0.0127167300000000 ] - [ 0.0004353300000000, -0.0001425400000000, 0.0089558700000000 ] - [ -0.0000735300000000, -0.0003469500000000, 0.0089391400000000 ] - [ 0.0004353300000000, 0.0001425400000000, 0.0089558700000000 ] - [ -0.0000735300000000, 0.0003469500000000, 0.0089391400000000 ] - [ 0.0011828500000000, -0.0005915500000000, 0.0086306100000000 ] - [ -0.0043564100000000, -0.0054681900000000, 0.0127167300000000 ] - [ -0.0002409200000000, 0.0000000000000000, 0.0083045300000000 ] - [ -0.0006277500000000, 0.0000000000000000, 0.0083142800000000 ] - [ -0.0000091700000000, 0.0000173600000000, 0.0083667300000000 ] - [ -0.0003479000000000, 0.0000901300000000, 0.0085143800000000 ] - [ -0.0000519500000000, 0.0000000000000000, 0.0085892600000000 ] - [ -0.0003529300000000, 0.0000000000000000, 0.0090686900000000 ] - [ -0.0000091700000000, -0.0000173600000000, 0.0083667300000000 ] - [ -0.0003479000000000, -0.0000901300000000, 0.0085143800000000 ] - [ -0.0042365600000000, -0.0053044700000000, -0.0041419500000000 ] - [ 0.0011750200000000, -0.0005831600000000, -0.0081256000000000 ] - [ -0.0000710800000000, 0.0003409500000000, -0.0078091400000000 ] - [ 0.0004340800000000, 0.0001248700000000, -0.0078163200000000 ] - [ -0.0000710800000000, -0.0003409500000000, -0.0078091400000000 ] - [ 0.0004340800000000, -0.0001248700000000, -0.0078163200000000 ] - [ -0.0042365600000000, 0.0053044700000000, -0.0041419500000000 ] - [ 0.0011750200000000, 0.0005831600000000, -0.0081256000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.1299056400000000, 0.0000000000000000, 0.1433854700000000 ] - [ -0.0003187200000000, 0.0000000000000000, -0.0003552500000000 ] - [ 0.0005656000000000, 0.0000054200000000, -0.0010887600000000 ] - [ -0.0001139800000000, -0.0000163500000000, -0.0000425600000000 ] - [ -0.0028388700000000, 0.0000000000000000, 0.0043477300000000 ] - [ -0.0032551200000000, 0.0000000000000000, 0.0044868500000000 ] - [ 0.0005656000000000, -0.0000054200000000, -0.0010887600000000 ] - [ -0.0001139800000000, 0.0000163500000000, -0.0000425600000000 ] - [ 0.0002090100000000, -0.0000068000000000, 0.0002397400000000 ] - [ 0.0014832900000000, -0.0000068900000000, -0.0031002800000000 ] - [ -0.0005689300000000, 0.0000147500000000, 0.0007233900000000 ] - [ -0.0001670700000000, -0.0000031200000000, 0.0007777500000000 ] - [ -0.0005689300000000, -0.0000147500000000, 0.0007233900000000 ] - [ -0.0001670700000000, 0.0000031200000000, 0.0007777500000000 ] - [ 0.0002090100000000, 0.0000068000000000, 0.0002397400000000 ] - [ 0.0014832900000000, 0.0000068900000000, -0.0031002800000000 ] - [ 0.0025202600000000, 0.0000000000000000, 0.0045109000000000 ] - [ 0.0025300600000000, 0.0000000000000000, 0.0045200000000000 ] - [ -0.0002101000000000, -0.0016156700000000, -0.0003825600000000 ] - [ -0.0002271200000000, 0.0016255600000000, -0.0003964300000000 ] - [ 0.0019255500000000, 0.0000000000000000, 0.0029401700000000 ] - [ 0.0019585200000000, 0.0000000000000000, 0.0029723500000000 ] - [ -0.0002101000000000, 0.0016156700000000, -0.0003825600000000 ] - [ -0.0002271200000000, -0.0016255600000000, -0.0003964300000000 ] - [ -0.0008274900000000, -0.0008982500000000, -0.0006837700000000 ] - [ -0.0008110600000000, 0.0008906200000000, -0.0006677800000000 ] - [ 0.0006122700000000, -0.0006775400000000, 0.0009833600000000 ] - [ 0.0006338300000000, 0.0006835100000000, 0.0009858600000000 ] - [ 0.0006122700000000, 0.0006775400000000, 0.0009833600000000 ] - [ 0.0006338300000000, -0.0006835100000000, 0.0009858600000000 ] - [ -0.0008274900000000, 0.0008982500000000, -0.0006837700000000 ] - [ -0.0008110600000000, -0.0008906200000000, -0.0006677800000000 ] - [ 0.0008937800000000, 0.0000000000000000, 0.0512332500000000 ] - [ 0.0003715900000000, 0.0000000000000000, 0.0527935100000000 ] - [ 0.0002329200000000, -0.0000642800000000, 0.0496577100000000 ] - [ 0.0004833900000000, -0.0006400000000000, 0.0501201500000000 ] - [ -0.0000430200000000, 0.0000000000000000, 0.0523881200000000 ] - [ 0.0005814900000000, 0.0000000000000000, 0.0511516400000000 ] - [ 0.0002329200000000, 0.0000642800000000, 0.0496577100000000 ] - [ 0.0004833900000000, 0.0006400000000000, 0.0501201500000000 ] - [ -0.0022777800000000, -0.0035706900000000, 0.0481549000000000 ] - [ -0.0000735900000000, -0.0009488900000000, 0.0514395500000000 ] - [ -0.0009221500000000, -0.0008263100000000, 0.0508706400000000 ] - [ -0.0003221300000000, -0.0008559800000000, 0.0495159600000000 ] - [ -0.0009221500000000, 0.0008263100000000, 0.0508706400000000 ] - [ -0.0003221300000000, 0.0008559800000000, 0.0495159600000000 ] - [ -0.0022777800000000, 0.0035706900000000, 0.0481549000000000 ] - [ -0.0000735900000000, 0.0009488900000000, 0.0514395500000000 ] - [ 0.0003659400000000, 0.0000000000000000, -0.0488621700000000 ] - [ 0.0009126500000000, 0.0000000000000000, -0.0504648100000000 ] - [ 0.0004798900000000, 0.0006580500000000, -0.0516128000000000 ] - [ 0.0002365400000000, 0.0000586900000000, -0.0520587900000000 ] - [ 0.0005839500000000, 0.0000000000000000, -0.0505462900000000 ] - [ -0.0000449800000000, 0.0000000000000000, -0.0492867700000000 ] - [ 0.0004798900000000, -0.0006580500000000, -0.0516128000000000 ] - [ 0.0002365400000000, -0.0000586900000000, -0.0520587900000000 ] - [ -0.0000808400000000, 0.0009410500000000, -0.0502818300000000 ] - [ -0.0022942700000000, 0.0035204700000000, -0.0534960300000000 ] - [ -0.0003415700000000, 0.0008492500000000, -0.0521877700000000 ] - [ -0.0009155900000000, 0.0008035300000000, -0.0507835400000000 ] - [ -0.0003415700000000, -0.0008492500000000, -0.0521877700000000 ] - [ -0.0009155900000000, -0.0008035300000000, -0.0507835400000000 ] - [ -0.0000808400000000, -0.0009410500000000, -0.0502818300000000 ] - [ -0.0022942700000000, -0.0035204700000000, -0.0534960300000000 ] - [ 0.0007401300000000, -0.0001414800000000, 0.0390912500000000 ] - [ 0.0002999600000000, -0.0007404900000000, 0.0399524200000000 ] - [ 0.0007038200000000, 0.0003040600000000, 0.0382779500000000 ] - [ 0.0004056800000000, -0.0000543700000000, 0.0375328400000000 ] - [ 0.0007038200000000, -0.0003040600000000, 0.0382779500000000 ] - [ 0.0004056800000000, 0.0000543700000000, 0.0375328400000000 ] - [ 0.0007401300000000, 0.0001414800000000, 0.0390912500000000 ] - [ 0.0002999600000000, 0.0007404900000000, 0.0399524200000000 ] - [ 0.0003053300000000, 0.0007476100000000, -0.0373584800000000 ] - [ 0.0007368200000000, 0.0001317100000000, -0.0382086300000000 ] - [ 0.0003771700000000, 0.0000604900000000, -0.0397378600000000 ] - [ 0.0006685300000000, -0.0003086900000000, -0.0390315900000000 ] - [ 0.0003771700000000, -0.0000604900000000, -0.0397378600000000 ] - [ 0.0006685300000000, 0.0003086900000000, -0.0390315900000000 ] - [ 0.0003053300000000, -0.0007476100000000, -0.0373584800000000 ] - [ 0.0007368200000000, -0.0001317100000000, -0.0382086300000000 ] - [ -0.0689299300000000, 0.0000000000000000, -0.1002968500000000 ] - [ -0.0016821600000000, 0.0000000000000000, -0.0381895700000000 ] - [ -0.0010943300000000, 0.0016139500000000, -0.0371218600000000 ] - [ -0.0003961200000000, 0.0002450300000000, -0.0380335300000000 ] - [ 0.0002152900000000, 0.0000000000000000, -0.0419223400000000 ] - [ -0.0001002600000000, 0.0000000000000000, -0.0401116800000000 ] - [ -0.0010943300000000, -0.0016139500000000, -0.0371218600000000 ] - [ -0.0003961200000000, -0.0002450300000000, -0.0380335300000000 ] - [ -0.0016652000000000, 0.0000000000000000, 0.0389838200000000 ] - [ -0.0712787300000000, 0.0000000000000000, -0.0245065500000000 ] - [ -0.0003732200000000, -0.0002422100000000, 0.0392322400000000 ] - [ -0.0010583200000000, -0.0016305100000000, 0.0401525900000000 ] - [ -0.0000320600000000, 0.0000000000000000, 0.0372298800000000 ] - [ 0.0002268900000000, 0.0000000000000000, 0.0352934200000000 ] - [ -0.0003732200000000, 0.0002422100000000, 0.0392322400000000 ] - [ -0.0010583200000000, 0.0016305100000000, 0.0401525900000000 ] - [ 0.0001387700000000, 0.0000000000000000, -0.0083074800000000 ] - [ -0.0002436800000000, 0.0000000000000000, -0.0083081000000000 ] - [ -0.0001388900000000, 0.0000900400000000, -0.0085080600000000 ] - [ -0.0004772600000000, 0.0000180200000000, -0.0083718100000000 ] - [ -0.0001345100000000, 0.0000000000000000, -0.0090666300000000 ] - [ -0.0004348500000000, 0.0000000000000000, -0.0085882200000000 ] - [ -0.0001388900000000, -0.0000900400000000, -0.0085080600000000 ] - [ -0.0004772600000000, -0.0000180200000000, -0.0083718100000000 ] - [ -0.0006851800000000, -0.0005837900000000, 0.0081187000000000 ] - [ 0.0047180700000000, -0.0052989400000000, 0.0041462400000000 ] - [ 0.0000538100000000, 0.0001258200000000, 0.0078113300000000 ] - [ 0.0005560900000000, 0.0003414800000000, 0.0078067600000000 ] - [ 0.0000538100000000, -0.0001258200000000, 0.0078113300000000 ] - [ 0.0005560900000000, -0.0003414800000000, 0.0078067600000000 ] - [ -0.0006851800000000, 0.0005837900000000, 0.0081187000000000 ] - [ 0.0047180700000000, 0.0052989400000000, 0.0041462400000000 ] - [ -0.0002389700000000, 0.0000000000000000, 0.0084796600000000 ] - [ 0.0001419300000000, 0.0000000000000000, 0.0084989700000000 ] - [ -0.0004782500000000, -0.0000260000000000, 0.0084103600000000 ] - [ -0.0001393500000000, -0.0000717400000000, 0.0082473900000000 ] - [ -0.0004369200000000, 0.0000000000000000, 0.0081949200000000 ] - [ -0.0001291100000000, 0.0000000000000000, 0.0076959600000000 ] - [ -0.0004782500000000, 0.0000260000000000, 0.0084103600000000 ] - [ -0.0001393500000000, 0.0000717400000000, 0.0082473900000000 ] - [ 0.0048484300000000, 0.0054724300000000, -0.0127252200000000 ] - [ -0.0006999600000000, 0.0005930400000000, -0.0086223100000000 ] - [ 0.0005617900000000, -0.0003455400000000, -0.0089425200000000 ] - [ 0.0000495900000000, -0.0001412700000000, -0.0089512400000000 ] - [ 0.0005617900000000, 0.0003455400000000, -0.0089425200000000 ] - [ 0.0000495900000000, 0.0001412700000000, -0.0089512400000000 ] - [ 0.0048484300000000, -0.0054724300000000, -0.0127252200000000 ] - [ -0.0006999600000000, -0.0005930400000000, -0.0086223100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001387200000000, 0.0000000000000000, -0.0002729900000000 ] - [ -0.0004359900000000, 0.0000000000000000, 0.0002730300000000 ] - [ 0.0002424500000000, 0.0002358500000000, 0.0004053600000000 ] - [ -0.0001692400000000, -0.0002057400000000, 0.0001632800000000 ] - [ -0.0001116600000000, 0.0000000000000000, 0.0006784100000000 ] - [ -0.0001674400000000, 0.0000000000000000, 0.0000538500000000 ] - [ 0.0002424500000000, -0.0002358500000000, 0.0004053600000000 ] - [ -0.0001692400000000, 0.0002057400000000, 0.0001632800000000 ] - [ 0.0003439100000000, -0.0003744100000000, -0.0005620900000000 ] - [ 0.0014419800000000, -0.0015284200000000, 0.0016327800000000 ] - [ -0.0002692500000000, -0.0003589300000000, -0.0002991600000000 ] - [ -0.0001497400000000, 0.0000465000000000, 0.0002797200000000 ] - [ -0.0002692500000000, 0.0003589300000000, -0.0002991600000000 ] - [ -0.0001497400000000, -0.0000465000000000, 0.0002797200000000 ] - [ 0.0003439100000000, 0.0003744100000000, -0.0005620900000000 ] - [ 0.0014419800000000, 0.0015284200000000, 0.0016327800000000 ] - [ 0.0001324900000000, 0.0000000000000000, 0.0002603300000000 ] - [ -0.0004261100000000, 0.0000000000000000, -0.0002662100000000 ] - [ 0.0002369000000000, -0.0002456600000000, -0.0004047400000000 ] - [ -0.0001659200000000, 0.0002138200000000, -0.0001438200000000 ] - [ -0.0001156200000000, 0.0000000000000000, -0.0006848400000000 ] - [ -0.0001645400000000, 0.0000000000000000, -0.0000557300000000 ] - [ 0.0002369000000000, 0.0002456600000000, -0.0004047400000000 ] - [ -0.0001659200000000, -0.0002138200000000, -0.0001438200000000 ] - [ 0.0014406900000000, 0.0016068100000000, -0.0016651000000000 ] - [ 0.0003444100000000, 0.0003768200000000, 0.0005605400000000 ] - [ -0.0001564900000000, -0.0000569700000000, -0.0002828300000000 ] - [ -0.0002516400000000, 0.0003676400000000, 0.0003111900000000 ] - [ -0.0001564900000000, 0.0000569700000000, -0.0002828300000000 ] - [ -0.0002516400000000, -0.0003676400000000, 0.0003111900000000 ] - [ 0.0014406900000000, -0.0016068100000000, -0.0016651000000000 ] - [ 0.0003444100000000, -0.0003768200000000, 0.0005605400000000 ] - [ -0.0370951700000000, 0.0000000000000000, 0.0510050500000000 ] - [ 0.0016824900000000, 0.0000000000000000, 0.0508734300000000 ] - [ 0.0000863600000000, -0.0000035000000000, 0.0507918300000000 ] - [ -0.0000728500000000, 0.0000038800000000, 0.0508418200000000 ] - [ 0.0003898800000000, 0.0000000000000000, 0.0508842400000000 ] - [ -0.0000023500000000, 0.0000000000000000, 0.0508779000000000 ] - [ 0.0000863600000000, 0.0000035000000000, 0.0507918300000000 ] - [ -0.0000728500000000, -0.0000038800000000, 0.0508418200000000 ] - [ -0.0001572900000000, -0.0000060200000000, 0.0508563300000000 ] - [ -0.0002979000000000, -0.0000040000000000, 0.0508583200000000 ] - [ -0.0005328600000000, 0.0000031400000000, 0.0508613200000000 ] - [ -0.0002489200000000, -0.0000048600000000, 0.0508509400000000 ] - [ -0.0005328600000000, -0.0000031400000000, 0.0508613200000000 ] - [ -0.0002489200000000, 0.0000048600000000, 0.0508509400000000 ] - [ -0.0001572900000000, 0.0000060200000000, 0.0508563300000000 ] - [ -0.0002979000000000, 0.0000040000000000, 0.0508583200000000 ] - [ 0.0006109200000000, 0.0000000000000000, -0.0492516200000000 ] - [ 0.0006030600000000, 0.0000000000000000, -0.0524750100000000 ] - [ 0.0006057100000000, -0.0001153000000000, -0.0517598800000000 ] - [ 0.0006146300000000, 0.0001249100000000, -0.0499566800000000 ] - [ 0.0001350300000000, 0.0000000000000000, -0.0508536600000000 ] - [ 0.0001399200000000, 0.0000000000000000, -0.0508529100000000 ] - [ 0.0006057100000000, 0.0001153000000000, -0.0517598800000000 ] - [ 0.0006146300000000, -0.0001249100000000, -0.0499566800000000 ] - [ 0.0003654200000000, 0.0005631000000000, -0.0498687800000000 ] - [ 0.0003761100000000, -0.0005662100000000, -0.0518445100000000 ] - [ -0.0006205500000000, -0.0000596800000000, -0.0508313700000000 ] - [ -0.0006176300000000, 0.0000547900000000, -0.0508797200000000 ] - [ -0.0006205500000000, 0.0000596800000000, -0.0508313700000000 ] - [ -0.0006176300000000, -0.0000547900000000, -0.0508797200000000 ] - [ 0.0003654200000000, -0.0005631000000000, -0.0498687800000000 ] - [ 0.0003761100000000, 0.0005662100000000, -0.0518445100000000 ] - [ -0.0005664500000000, 0.0015884300000000, 0.0388705100000000 ] - [ -0.0005569800000000, -0.0016319500000000, 0.0384402500000000 ] - [ 0.0008260900000000, 0.0004918900000000, 0.0389986400000000 ] - [ 0.0008088400000000, -0.0004870100000000, 0.0382805800000000 ] - [ 0.0008260900000000, -0.0004918900000000, 0.0389986400000000 ] - [ 0.0008088400000000, 0.0004870100000000, 0.0382805800000000 ] - [ -0.0005664500000000, -0.0015884300000000, 0.0388705100000000 ] - [ -0.0005569800000000, 0.0016319500000000, 0.0384402500000000 ] - [ 0.0105471600000000, -0.0001068500000000, -0.0386057400000000 ] - [ 0.0008768100000000, -0.0000008500000000, -0.0386474800000000 ] - [ 0.0005779100000000, 0.0000025000000000, -0.0386344300000000 ] - [ 0.0015864800000000, -0.0000174000000000, -0.0386480100000000 ] - [ 0.0005779100000000, -0.0000025000000000, -0.0386344300000000 ] - [ 0.0015864800000000, 0.0000174000000000, -0.0386480100000000 ] - [ 0.0105471600000000, 0.0001068500000000, -0.0386057400000000 ] - [ 0.0008768100000000, 0.0000008500000000, -0.0386474800000000 ] - [ -0.0006645800000000, 0.0000000000000000, -0.0386405000000000 ] - [ -0.0003391300000000, 0.0000000000000000, -0.0386422100000000 ] - [ -0.0010536200000000, 0.0000047500000000, -0.0386512500000000 ] - [ -0.0005100000000000, -0.0000013000000000, -0.0386463400000000 ] - [ -0.0001580100000000, 0.0000000000000000, -0.0386454100000000 ] - [ -0.0000720900000000, 0.0000000000000000, -0.0386444400000000 ] - [ -0.0010536200000000, -0.0000047500000000, -0.0386512500000000 ] - [ -0.0005100000000000, 0.0000013000000000, -0.0386463400000000 ] - [ -0.0005951400000000, 0.0000000000000000, 0.0385829700000000 ] - [ -0.0006097500000000, 0.0000000000000000, 0.0387183500000000 ] - [ -0.0003383500000000, 0.0003369700000000, 0.0390012100000000 ] - [ -0.0003509300000000, -0.0003357800000000, 0.0382666900000000 ] - [ -0.0006060800000000, 0.0000000000000000, 0.0388128700000000 ] - [ -0.0006131300000000, 0.0000000000000000, 0.0384911900000000 ] - [ -0.0003383500000000, -0.0003369700000000, 0.0390012100000000 ] - [ -0.0003509300000000, 0.0003357800000000, 0.0382666900000000 ] - [ -0.0003483800000000, 0.0000000000000000, -0.0083927300000000 ] - [ -0.0004198600000000, 0.0000000000000000, -0.0083910200000000 ] - [ -0.0000723300000000, -0.0000024200000000, -0.0083758800000000 ] - [ -0.0006202300000000, -0.0000001900000000, -0.0083895700000000 ] - [ -0.0001354700000000, 0.0000000000000000, -0.0083849500000000 ] - [ -0.0002929900000000, 0.0000000000000000, -0.0083866700000000 ] - [ -0.0000723300000000, 0.0000024200000000, -0.0083758800000000 ] - [ -0.0006202300000000, 0.0000001900000000, -0.0083895700000000 ] - [ 0.0002333400000000, 0.0001347700000000, 0.0085226100000000 ] - [ 0.0002317600000000, -0.0001336300000000, 0.0082492000000000 ] - [ 0.0002160400000000, 0.0000286700000000, 0.0085107400000000 ] - [ 0.0002116800000000, -0.0000311600000000, 0.0082624300000000 ] - [ 0.0002160400000000, -0.0000286700000000, 0.0085107400000000 ] - [ 0.0002116800000000, 0.0000311600000000, 0.0082624300000000 ] - [ 0.0002333400000000, -0.0001347700000000, 0.0085226100000000 ] - [ 0.0002317600000000, 0.0001336300000000, 0.0082492000000000 ] - [ 0.0046311700000000, 0.0000000000000000, 0.0054223500000000 ] - [ 0.0042395600000000, 0.0000000000000000, 0.0112406600000000 ] - [ -0.0001493100000000, -0.0002187100000000, 0.0082750300000000 ] - [ -0.0001454300000000, 0.0002146200000000, 0.0084926000000000 ] - [ -0.0002607400000000, 0.0000000000000000, 0.0083218100000000 ] - [ -0.0002601600000000, 0.0000000000000000, 0.0084367800000000 ] - [ -0.0001493100000000, 0.0002187100000000, 0.0082750300000000 ] - [ -0.0001454300000000, -0.0002146200000000, 0.0084926000000000 ] - [ 0.0008376600000000, -0.0000123100000000, -0.0083870000000000 ] - [ 0.0001136500000000, -0.0000017800000000, -0.0083800100000000 ] - [ 0.0002667300000000, 0.0000046300000000, -0.0083827900000000 ] - [ 0.0002367900000000, -0.0000005900000000, -0.0083828900000000 ] - [ 0.0002667300000000, -0.0000046300000000, -0.0083827900000000 ] - [ 0.0002367900000000, 0.0000005900000000, -0.0083828900000000 ] - [ 0.0008376600000000, 0.0000123100000000, -0.0083870000000000 ] - [ 0.0001136500000000, 0.0000017800000000, -0.0083800100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003118700000000, 0.0000000000000000, 0.0007443600000000 ] - [ 0.0002558800000000, 0.0000000000000000, 0.0002209200000000 ] - [ -0.0003987600000000, -0.0002390900000000, 0.0000848600000000 ] - [ -0.0000199400000000, 0.0002141900000000, 0.0003371400000000 ] - [ -0.0000597100000000, 0.0000000000000000, -0.0002044400000000 ] - [ -0.0000057800000000, 0.0000000000000000, 0.0004329500000000 ] - [ -0.0003987600000000, 0.0002390900000000, 0.0000848600000000 ] - [ -0.0000199400000000, -0.0002141900000000, 0.0003371400000000 ] - [ -0.0001714500000000, 0.0003791000000000, 0.0000741800000000 ] - [ -0.0012643100000000, 0.0016034300000000, -0.0021484500000000 ] - [ 0.0004303100000000, 0.0003708000000000, -0.0001753600000000 ] - [ 0.0003311000000000, -0.0000546800000000, -0.0007720200000000 ] - [ 0.0004303100000000, -0.0003708000000000, -0.0001753600000000 ] - [ 0.0003311000000000, 0.0000546800000000, -0.0007720200000000 ] - [ -0.0001714500000000, -0.0003791000000000, 0.0000741800000000 ] - [ -0.0012643100000000, -0.0016034300000000, -0.0021484500000000 ] - [ -0.0003058700000000, 0.0000000000000000, -0.0007623700000000 ] - [ 0.0002549400000000, 0.0000000000000000, -0.0002148500000000 ] - [ -0.0004217400000000, 0.0002421000000000, -0.0000820500000000 ] - [ -0.0000014400000000, -0.0002046700000000, -0.0003267900000000 ] - [ -0.0000603400000000, 0.0000000000000000, 0.0001845200000000 ] - [ -0.0000131700000000, 0.0000000000000000, -0.0004317400000000 ] - [ -0.0004217400000000, -0.0002421000000000, -0.0000820500000000 ] - [ -0.0000014400000000, 0.0002046700000000, -0.0003267900000000 ] - [ -0.0012696600000000, -0.0015319600000000, 0.0021203800000000 ] - [ -0.0001682800000000, -0.0003714600000000, -0.0000713100000000 ] - [ 0.0003203600000000, 0.0000494800000000, 0.0007646300000000 ] - [ 0.0004430800000000, -0.0003563600000000, 0.0001881200000000 ] - [ 0.0003203600000000, -0.0000494800000000, 0.0007646300000000 ] - [ 0.0004430800000000, 0.0003563600000000, 0.0001881200000000 ] - [ -0.0012696600000000, 0.0015319600000000, 0.0021203800000000 ] - [ -0.0001682800000000, 0.0003714600000000, -0.0000713100000000 ] - [ 0.0378869900000000, 0.0000000000000000, 0.0510012600000000 ] - [ -0.0008948100000000, 0.0000000000000000, 0.0508710700000000 ] - [ 0.0007015700000000, -0.0000020800000000, 0.0507987500000000 ] - [ 0.0008615500000000, 0.0000047900000000, 0.0508460200000000 ] - [ 0.0003983100000000, 0.0000000000000000, 0.0508810400000000 ] - [ 0.0007910200000000, 0.0000000000000000, 0.0508752900000000 ] - [ 0.0007015700000000, 0.0000020800000000, 0.0507987500000000 ] - [ 0.0008615500000000, -0.0000047900000000, 0.0508460200000000 ] - [ -0.0006300700000000, 0.0000035300000000, 0.0508574300000000 ] - [ -0.0004905500000000, -0.0000060700000000, 0.0508594300000000 ] - [ -0.0002558100000000, -0.0000008600000000, 0.0508570400000000 ] - [ -0.0005382400000000, 0.0000080300000000, 0.0508572700000000 ] - [ -0.0002558100000000, 0.0000008600000000, 0.0508570400000000 ] - [ -0.0005382400000000, -0.0000080300000000, 0.0508572700000000 ] - [ -0.0006300700000000, -0.0000035300000000, 0.0508574300000000 ] - [ -0.0004905500000000, 0.0000060700000000, 0.0508594300000000 ] - [ 0.0001823500000000, 0.0000000000000000, -0.0524682600000000 ] - [ 0.0001794300000000, 0.0000000000000000, -0.0492490700000000 ] - [ 0.0001715000000000, 0.0001216400000000, -0.0499551500000000 ] - [ 0.0001833900000000, -0.0001135900000000, -0.0517589800000000 ] - [ 0.0006465400000000, 0.0000000000000000, -0.0508511200000000 ] - [ 0.0006543000000000, 0.0000000000000000, -0.0508502300000000 ] - [ 0.0001715000000000, -0.0001216400000000, -0.0499551500000000 ] - [ 0.0001833900000000, 0.0001135900000000, -0.0517589800000000 ] - [ -0.0011621900000000, -0.0005608900000000, -0.0518431800000000 ] - [ -0.0011557800000000, 0.0005682200000000, -0.0498681600000000 ] - [ -0.0001700300000000, 0.0000577500000000, -0.0508781500000000 ] - [ -0.0001681000000000, -0.0000563200000000, -0.0508300600000000 ] - [ -0.0001700300000000, -0.0000577500000000, -0.0508781500000000 ] - [ -0.0001681000000000, 0.0000563200000000, -0.0508300600000000 ] - [ -0.0011621900000000, 0.0005608900000000, -0.0518431800000000 ] - [ -0.0011557800000000, -0.0005682200000000, -0.0498681600000000 ] - [ 0.0015533700000000, -0.0016306800000000, 0.0384384500000000 ] - [ 0.0015591700000000, 0.0015905300000000, 0.0388702900000000 ] - [ 0.0001868400000000, -0.0004893600000000, 0.0382814200000000 ] - [ 0.0001678200000000, 0.0004914500000000, 0.0390007300000000 ] - [ 0.0001868400000000, 0.0004893600000000, 0.0382814200000000 ] - [ 0.0001678200000000, -0.0004914500000000, 0.0390007300000000 ] - [ 0.0015533700000000, 0.0016306800000000, 0.0384384500000000 ] - [ 0.0015591700000000, -0.0015905300000000, 0.0388702900000000 ] - [ -0.0095601200000000, -0.0001061300000000, -0.0386030800000000 ] - [ 0.0001084500000000, -0.0000023800000000, -0.0386512800000000 ] - [ 0.0004090600000000, 0.0000011000000000, -0.0386319200000000 ] - [ -0.0006004100000000, -0.0000168300000000, -0.0386499100000000 ] - [ 0.0004090600000000, -0.0000011000000000, -0.0386319200000000 ] - [ -0.0006004100000000, 0.0000168300000000, -0.0386499100000000 ] - [ -0.0095601200000000, 0.0001061300000000, -0.0386030800000000 ] - [ 0.0001084500000000, 0.0000023800000000, -0.0386512800000000 ] - [ -0.0003305000000000, 0.0000000000000000, -0.0386416500000000 ] - [ -0.0006548400000000, 0.0000000000000000, -0.0386451300000000 ] - [ 0.0000577800000000, 0.0000012500000000, -0.0386478300000000 ] - [ -0.0004840900000000, -0.0000010700000000, -0.0386482300000000 ] - [ -0.0008392100000000, 0.0000000000000000, -0.0386405700000000 ] - [ -0.0009197500000000, 0.0000000000000000, -0.0386453300000000 ] - [ 0.0000577800000000, -0.0000012500000000, -0.0386478300000000 ] - [ -0.0004840900000000, 0.0000010700000000, -0.0386482300000000 ] - [ -0.0003813500000000, 0.0000000000000000, 0.0387142500000000 ] - [ -0.0003874700000000, 0.0000000000000000, 0.0385805000000000 ] - [ -0.0006395000000000, -0.0003395400000000, 0.0382694400000000 ] - [ -0.0006431700000000, 0.0003347900000000, 0.0390021400000000 ] - [ -0.0003755300000000, 0.0000000000000000, 0.0384875000000000 ] - [ -0.0003774500000000, 0.0000000000000000, 0.0388104100000000 ] - [ -0.0006395000000000, 0.0003395400000000, 0.0382694400000000 ] - [ -0.0006431700000000, -0.0003347900000000, 0.0390021400000000 ] - [ -0.0001397800000000, 0.0000000000000000, -0.0083848700000000 ] - [ -0.0000651800000000, 0.0000000000000000, -0.0083919100000000 ] - [ -0.0004168600000000, -0.0000000200000000, -0.0083812800000000 ] - [ 0.0001363100000000, 0.0000026500000000, -0.0083807900000000 ] - [ -0.0003552000000000, 0.0000000000000000, -0.0083805600000000 ] - [ -0.0001897400000000, 0.0000000000000000, -0.0083924000000000 ] - [ -0.0004168600000000, 0.0000000200000000, -0.0083812800000000 ] - [ 0.0001363100000000, -0.0000026500000000, -0.0083807900000000 ] - [ 0.0002519600000000, -0.0001325800000000, 0.0082456200000000 ] - [ 0.0002558600000000, 0.0001359400000000, 0.0085268200000000 ] - [ 0.0002723700000000, -0.0000299600000000, 0.0082568800000000 ] - [ 0.0002731100000000, 0.0000308000000000, 0.0085151500000000 ] - [ 0.0002723700000000, 0.0000299600000000, 0.0082568800000000 ] - [ 0.0002731100000000, -0.0000308000000000, 0.0085151500000000 ] - [ 0.0002519600000000, 0.0001325800000000, 0.0082456200000000 ] - [ 0.0002558600000000, -0.0001359400000000, 0.0085268200000000 ] - [ -0.0047101600000000, 0.0000000000000000, 0.0112415200000000 ] - [ -0.0051350400000000, 0.0000000000000000, 0.0054186500000000 ] - [ -0.0003432800000000, 0.0002156700000000, 0.0084982700000000 ] - [ -0.0003352600000000, -0.0002173100000000, 0.0082718700000000 ] - [ -0.0002279900000000, 0.0000000000000000, 0.0084426200000000 ] - [ -0.0002246200000000, 0.0000000000000000, 0.0083217900000000 ] - [ -0.0003432800000000, -0.0002156700000000, 0.0084982700000000 ] - [ -0.0003352600000000, 0.0002173100000000, 0.0082718700000000 ] - [ -0.0003483900000000, -0.0000095900000000, -0.0083936300000000 ] - [ 0.0003705200000000, -0.0000028400000000, -0.0083862800000000 ] - [ 0.0002219400000000, 0.0000025500000000, -0.0083869800000000 ] - [ 0.0002478100000000, 0.0000037500000000, -0.0083885300000000 ] - [ 0.0002219400000000, -0.0000025500000000, -0.0083869800000000 ] - [ 0.0002478100000000, -0.0000037500000000, -0.0083885300000000 ] - [ -0.0003483900000000, 0.0000095900000000, -0.0083936300000000 ] - [ 0.0003705200000000, 0.0000028400000000, -0.0083862800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001583100000000, 0.0001046400000000, 0.0002104500000000 ] - [ -0.0000520000000000, 0.0004519400000000, 0.0002682700000000 ] - [ 0.0002223200000000, 0.0002493400000000, 0.0001694900000000 ] - [ 0.0003260600000000, -0.0003126400000000, -0.0004025400000000 ] - [ -0.0001446600000000, -0.0002356100000000, 0.0002401500000000 ] - [ -0.0000815400000000, -0.0000958300000000, 0.0002358300000000 ] - [ -0.0004588200000000, 0.0002577100000000, 0.0002889200000000 ] - [ -0.0004808300000000, -0.0003040300000000, 0.0009035100000000 ] - [ 0.0010598400000000, 0.0000219200000000, -0.0012158800000000 ] - [ -0.0017677300000000, 0.0027922500000000, -0.0037924200000000 ] - [ 0.0006155300000000, -0.0012742200000000, -0.0011298300000000 ] - [ 0.0006653000000000, 0.0005296600000000, -0.0010417800000000 ] - [ -0.0005640500000000, -0.0012755400000000, 0.0006054800000000 ] - [ -0.0004806600000000, 0.0005337100000000, 0.0005619900000000 ] - [ -0.0009404900000000, 0.0000390300000000, 0.0007288800000000 ] - [ 0.0019498400000000, 0.0028443000000000, 0.0032842200000000 ] - [ -0.0000939700000000, 0.0001075500000000, -0.0002353800000000 ] - [ -0.0000453700000000, 0.0004488200000000, -0.0002598500000000 ] - [ -0.0003956000000000, 0.0002431900000000, -0.0003318800000000 ] - [ -0.0005043400000000, -0.0003071000000000, -0.0008791500000000 ] - [ -0.0000523700000000, -0.0002339200000000, -0.0002535100000000 ] - [ -0.0000702700000000, -0.0000975400000000, -0.0002443600000000 ] - [ 0.0002858500000000, 0.0002607300000000, -0.0001978600000000 ] - [ 0.0003082400000000, -0.0003071300000000, 0.0004197700000000 ] - [ 0.0019822200000000, 0.0027846400000000, -0.0033336800000000 ] - [ -0.0009244400000000, 0.0000311900000000, -0.0007013000000000 ] - [ -0.0004639000000000, 0.0005357600000000, -0.0005783400000000 ] - [ -0.0004697700000000, -0.0012816500000000, -0.0006222000000000 ] - [ 0.0006281200000000, 0.0005366100000000, 0.0010724900000000 ] - [ 0.0007666900000000, -0.0012774900000000, 0.0010709000000000 ] - [ -0.0017926800000000, 0.0028460800000000, 0.0037953200000000 ] - [ 0.0011313800000000, 0.0000382800000000, 0.0011936900000000 ] - [ 0.0003971100000000, -0.1190263300000000, 0.0520955000000000 ] - [ 0.0003907000000000, 0.0003111000000000, 0.0508632300000000 ] - [ 0.0003929900000000, 0.0048365700000000, 0.0536709800000000 ] - [ 0.0003944100000000, -0.0002144200000000, 0.0504379500000000 ] - [ 0.0003914500000000, -0.0000897700000000, 0.0508363600000000 ] - [ 0.0003956000000000, -0.0009064100000000, 0.0508564100000000 ] - [ 0.0003934200000000, 0.0047871600000000, 0.0480635700000000 ] - [ 0.0003942400000000, -0.0001729200000000, 0.0512866700000000 ] - [ -0.0004017200000000, 0.0005097000000000, 0.0513352600000000 ] - [ -0.0003878900000000, 0.0001177600000000, 0.0509702900000000 ] - [ -0.0004018300000000, -0.0002543500000000, 0.0507084300000000 ] - [ -0.0003877800000000, 0.0000464900000000, 0.0513511500000000 ] - [ -0.0003981500000000, -0.0002361900000000, 0.0509758700000000 ] - [ -0.0003882500000000, 0.0000605700000000, 0.0503449800000000 ] - [ -0.0003973300000000, 0.0005210000000000, 0.0503655700000000 ] - [ -0.0003887600000000, 0.0001198700000000, 0.0507347400000000 ] - [ 0.0003858300000000, -0.0002460800000000, -0.0508650700000000 ] - [ 0.0004031400000000, -0.0002651500000000, -0.0508664300000000 ] - [ 0.0002620100000000, -0.0002723200000000, -0.0501882500000000 ] - [ 0.0005255700000000, -0.0002662800000000, -0.0501867100000000 ] - [ 0.0003827600000000, -0.0002772100000000, -0.0508544600000000 ] - [ 0.0004058600000000, -0.0002479900000000, -0.0508501200000000 ] - [ 0.0005012000000000, -0.0002523900000000, -0.0515129700000000 ] - [ 0.0002882900000000, -0.0002694900000000, -0.0515107400000000 ] - [ 0.0001746000000000, 0.0000243200000000, -0.0502966100000000 ] - [ -0.0009657000000000, -0.0000152300000000, -0.0502985700000000 ] - [ -0.0004349900000000, -0.0000141100000000, -0.0514173500000000 ] - [ -0.0003544000000000, 0.0000015700000000, -0.0514139700000000 ] - [ -0.0003279700000000, 0.0000147900000000, -0.0502780500000000 ] - [ -0.0004588800000000, -0.0000061500000000, -0.0502783600000000 ] - [ -0.0009487400000000, -0.0000137300000000, -0.0514148300000000 ] - [ 0.0001638800000000, 0.0000313200000000, -0.0514031300000000 ] - [ 0.0009965400000000, -0.0003251000000000, 0.0380576200000000 ] - [ -0.0000005900000000, -0.0003435500000000, 0.0380476900000000 ] - [ 0.0001899900000000, 0.0007102200000000, 0.0387139400000000 ] - [ 0.0008060000000000, 0.0007315900000000, 0.0387087300000000 ] - [ 0.0008054600000000, 0.0007285000000000, 0.0385532600000000 ] - [ 0.0001889500000000, 0.0007406600000000, 0.0385555700000000 ] - [ 0.0000632600000000, -0.0003247700000000, 0.0392161900000000 ] - [ 0.0009287600000000, -0.0003393300000000, 0.0392183800000000 ] - [ 0.0005029000000000, 0.0422020900000000, -0.0617960900000000 ] - [ 0.0004823800000000, 0.0002485400000000, -0.0376012700000000 ] - [ 0.0005014300000000, -0.0015411100000000, -0.0386637800000000 ] - [ 0.0004836600000000, 0.0015340100000000, -0.0369048300000000 ] - [ 0.0004816300000000, -0.0015338000000000, -0.0386317200000000 ] - [ 0.0005039700000000, 0.0015476700000000, -0.0403772600000000 ] - [ 0.0004870700000000, 0.0399412100000000, -0.0168661400000000 ] - [ 0.0005018100000000, 0.0002577600000000, -0.0396911000000000 ] - [ -0.0005081000000000, -0.0014600400000000, -0.0386412100000000 ] - [ -0.0004872400000000, -0.0006597900000000, -0.0386559100000000 ] - [ -0.0004885800000000, 0.0001922800000000, -0.0382644700000000 ] - [ -0.0005015500000000, 0.0003783100000000, -0.0382453300000000 ] - [ -0.0004889500000000, 0.0001003500000000, -0.0386333400000000 ] - [ -0.0005065500000000, 0.0001698700000000, -0.0386419800000000 ] - [ -0.0004939900000000, 0.0001949700000000, -0.0389870800000000 ] - [ -0.0005065800000000, 0.0003757700000000, -0.0390736900000000 ] - [ -0.0005078300000000, -0.0002175600000000, 0.0386322100000000 ] - [ -0.0004777200000000, -0.0002175100000000, 0.0386422100000000 ] - [ -0.0001476700000000, 0.0002620300000000, 0.0393919500000000 ] - [ -0.0008354000000000, 0.0002449400000000, 0.0393964300000000 ] - [ -0.0004953800000000, 0.0003952500000000, 0.0386400300000000 ] - [ -0.0004903400000000, 0.0003985400000000, 0.0386403700000000 ] - [ -0.0008270100000000, 0.0002377700000000, 0.0378879100000000 ] - [ -0.0001603900000000, 0.0002574200000000, 0.0378916700000000 ] - [ -0.0002420400000000, 0.0001865900000000, -0.0083682500000000 ] - [ -0.0002447400000000, 0.0001187400000000, -0.0084170900000000 ] - [ -0.0002160500000000, -0.0001635700000000, -0.0081581200000000 ] - [ -0.0002709900000000, 0.0001813500000000, -0.0082048100000000 ] - [ -0.0002459100000000, 0.0000827800000000, -0.0083379100000000 ] - [ -0.0002411700000000, -0.0001880400000000, -0.0084450100000000 ] - [ -0.0002714300000000, -0.0001694400000000, -0.0085477800000000 ] - [ -0.0002150900000000, 0.0002109800000000, -0.0086809500000000 ] - [ 0.0001949800000000, 0.0000893800000000, 0.0086328800000000 ] - [ 0.0002920300000000, 0.0000577200000000, 0.0085578500000000 ] - [ 0.0003332500000000, 0.0001496500000000, 0.0085569600000000 ] - [ 0.0001534300000000, 0.0001578100000000, 0.0085201900000000 ] - [ 0.0002067700000000, 0.0001635800000000, 0.0081935700000000 ] - [ 0.0002794600000000, 0.0001716100000000, 0.0082314600000000 ] - [ 0.0003437800000000, 0.0000733900000000, 0.0081611800000000 ] - [ 0.0001423900000000, 0.0000893600000000, 0.0081485500000000 ] - [ -0.0002245300000000, 0.0017289900000000, 0.0083547800000000 ] - [ -0.0002618400000000, 0.0017090000000000, 0.0084496200000000 ] - [ -0.0002259000000000, 0.0000822800000000, 0.0085806000000000 ] - [ -0.0002605600000000, 0.0000740800000000, 0.0086222000000000 ] - [ -0.0002859400000000, 0.0001819200000000, 0.0083908200000000 ] - [ -0.0002001000000000, 0.0002087000000000, 0.0084098400000000 ] - [ -0.0003048800000000, 0.0000897500000000, 0.0082161300000000 ] - [ -0.0001817300000000, 0.0000925100000000, 0.0081848300000000 ] - [ 0.0002159600000000, 0.0067619000000000, -0.0029269000000000 ] - [ 0.0002723300000000, 0.0000846400000000, -0.0080011800000000 ] - [ 0.0002426800000000, -0.0003969700000000, -0.0086568500000000 ] - [ 0.0002436600000000, -0.0000254700000000, -0.0079991400000000 ] - [ 0.0002401700000000, -0.0003811400000000, -0.0081607800000000 ] - [ 0.0002466300000000, -0.0000095100000000, -0.0086107800000000 ] - [ 0.0002118300000000, 0.0066093500000000, -0.0136298400000000 ] - [ 0.0002733500000000, 0.0001005600000000, -0.0086756900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007516500000000, 0.0000000000000000, -0.0000916500000000 ] - [ 0.0005857600000000, 0.0000000000000000, -0.0016655600000000 ] - [ -0.0001622900000000, 0.0004518200000000, 0.0014398100000000 ] - [ -0.0004375100000000, -0.0000234600000000, 0.0009838000000000 ] - [ -0.0001194000000000, 0.0000000000000000, -0.0012872500000000 ] - [ -0.0002204400000000, 0.0000000000000000, -0.0000531500000000 ] - [ -0.0001622900000000, -0.0004518200000000, 0.0014398100000000 ] - [ -0.0004375100000000, 0.0000234600000000, 0.0009838000000000 ] - [ 0.0006338200000000, -0.0017594500000000, -0.0008378600000000 ] - [ 0.0022157600000000, 0.0015296100000000, 0.0024352200000000 ] - [ -0.0008828500000000, 0.0009658500000000, 0.0010857600000000 ] - [ 0.0002656700000000, -0.0024421300000000, -0.0002573700000000 ] - [ -0.0008828500000000, -0.0009658500000000, 0.0010857600000000 ] - [ 0.0002656700000000, 0.0024421300000000, -0.0002573700000000 ] - [ 0.0006338200000000, 0.0017594500000000, -0.0008378600000000 ] - [ 0.0022157600000000, -0.0015296100000000, 0.0024352200000000 ] - [ 0.0005722700000000, 0.0000000000000000, -0.0005795300000000 ] - [ -0.0007789100000000, 0.0000000000000000, -0.0021642900000000 ] - [ 0.0000007300000000, 0.0004469300000000, 0.0009542100000000 ] - [ 0.0002727500000000, -0.0000157700000000, 0.0005107100000000 ] - [ -0.0000613200000000, 0.0000000000000000, -0.0017863000000000 ] - [ 0.0000332500000000, 0.0000000000000000, -0.0005393300000000 ] - [ 0.0000007300000000, -0.0004469300000000, 0.0009542100000000 ] - [ 0.0002727500000000, 0.0000157700000000, 0.0005107100000000 ] - [ -0.0020414300000000, 0.0015224900000000, 0.0029197800000000 ] - [ -0.0004588300000000, -0.0017559900000000, -0.0003510600000000 ] - [ -0.0000956500000000, -0.0024387700000000, 0.0002270700000000 ] - [ 0.0010594300000000, 0.0009627700000000, 0.0015723000000000 ] - [ -0.0000956500000000, 0.0024387700000000, 0.0002270700000000 ] - [ 0.0010594300000000, -0.0009627700000000, 0.0015723000000000 ] - [ -0.0020414300000000, -0.0015224900000000, 0.0029197800000000 ] - [ -0.0004588300000000, 0.0017559900000000, -0.0003510600000000 ] - [ 0.0003970500000000, 0.0000000000000000, 0.0032618000000000 ] - [ 0.0003934200000000, 0.0000000000000000, 0.0514942600000000 ] - [ 0.0003920000000000, -0.0027004300000000, 0.0299432200000000 ] - [ 0.0003922200000000, 0.0004238600000000, 0.0476184900000000 ] - [ 0.0003970700000000, 0.0000000000000000, 0.0608519200000000 ] - [ 0.0003940800000000, 0.0000000000000000, 0.0538593300000000 ] - [ 0.0003920000000000, 0.0027004300000000, 0.0299432200000000 ] - [ 0.0003922200000000, -0.0004238600000000, 0.0476184900000000 ] - [ -0.0003921600000000, -0.0004687000000000, 0.0505855200000000 ] - [ -0.0003964100000000, -0.0001235500000000, 0.0521980600000000 ] - [ -0.0003945400000000, 0.0001371800000000, 0.0498943600000000 ] - [ -0.0003930800000000, -0.0005120400000000, 0.0502012500000000 ] - [ -0.0003945400000000, -0.0001371800000000, 0.0498943600000000 ] - [ -0.0003930800000000, 0.0005120400000000, 0.0502012500000000 ] - [ -0.0003921600000000, 0.0004687000000000, 0.0505855200000000 ] - [ -0.0003964100000000, 0.0001235500000000, 0.0521980600000000 ] - [ 0.0019535900000000, 0.0000000000000000, -0.0505920000000000 ] - [ -0.0011641300000000, 0.0000000000000000, -0.0505928000000000 ] - [ -0.0005641800000000, 0.0006537700000000, -0.0508730900000000 ] - [ 0.0013513700000000, 0.0006571600000000, -0.0508709800000000 ] - [ 0.0003064300000000, 0.0000000000000000, -0.0511050200000000 ] - [ 0.0004817100000000, 0.0000000000000000, -0.0511009200000000 ] - [ -0.0005641800000000, -0.0006537700000000, -0.0508730900000000 ] - [ 0.0013513700000000, -0.0006571600000000, -0.0508709800000000 ] - [ 0.0005969500000000, 0.0005353800000000, -0.0502424400000000 ] - [ -0.0013861300000000, 0.0005298800000000, -0.0502421400000000 ] - [ -0.0003810000000000, -0.0005777600000000, -0.0500759800000000 ] - [ -0.0004070600000000, -0.0005742000000000, -0.0500785300000000 ] - [ -0.0003810000000000, 0.0005777600000000, -0.0500759800000000 ] - [ -0.0004070600000000, 0.0005742000000000, -0.0500785300000000 ] - [ 0.0005969500000000, -0.0005353800000000, -0.0502424400000000 ] - [ -0.0013861300000000, -0.0005298800000000, -0.0502421400000000 ] - [ -0.0012506600000000, -0.0029327900000000, 0.0396319400000000 ] - [ 0.0022459500000000, -0.0029363300000000, 0.0396269500000000 ] - [ 0.0016854400000000, 0.0014996100000000, 0.0384357200000000 ] - [ -0.0006911900000000, 0.0015026600000000, 0.0384315700000000 ] - [ 0.0016854400000000, -0.0014996100000000, 0.0384357200000000 ] - [ -0.0006911900000000, -0.0015026600000000, 0.0384315700000000 ] - [ -0.0012506600000000, 0.0029327900000000, 0.0396319400000000 ] - [ 0.0022459500000000, 0.0029363300000000, 0.0396269500000000 ] - [ 0.0004908300000000, -0.0189235200000000, -0.0188946200000000 ] - [ 0.0004933200000000, 0.0022727400000000, -0.0376773100000000 ] - [ 0.0004936000000000, 0.0008887800000000, -0.0364312800000000 ] - [ 0.0004962300000000, -0.0021179600000000, -0.0395584900000000 ] - [ 0.0004936000000000, -0.0008887800000000, -0.0364312800000000 ] - [ 0.0004962300000000, 0.0021179600000000, -0.0395584900000000 ] - [ 0.0004908300000000, 0.0189235200000000, -0.0188946200000000 ] - [ 0.0004933200000000, -0.0022727400000000, -0.0376773100000000 ] - [ -0.0004916800000000, 0.0000000000000000, -0.0375830300000000 ] - [ -0.0004886700000000, 0.0000000000000000, -0.0383021800000000 ] - [ -0.0005031900000000, 0.0002445400000000, -0.0391780800000000 ] - [ -0.0005056400000000, 0.0002840700000000, -0.0389216600000000 ] - [ -0.0004899600000000, 0.0000000000000000, -0.0362046000000000 ] - [ -0.0004904100000000, 0.0000000000000000, -0.0387251900000000 ] - [ -0.0005031900000000, -0.0002445400000000, -0.0391780800000000 ] - [ -0.0005056400000000, -0.0002840700000000, -0.0389216600000000 ] - [ 0.0003850500000000, 0.0000000000000000, 0.0411478600000000 ] - [ -0.0013534900000000, 0.0000000000000000, 0.0411409100000000 ] - [ -0.0004190000000000, 0.0003273900000000, 0.0371337800000000 ] - [ -0.0005853000000000, 0.0003231300000000, 0.0371356600000000 ] - [ -0.0006848100000000, 0.0000000000000000, 0.0400822700000000 ] - [ -0.0002884800000000, 0.0000000000000000, 0.0400744400000000 ] - [ -0.0004190000000000, -0.0003273900000000, 0.0371337800000000 ] - [ -0.0005853000000000, -0.0003231300000000, 0.0371356600000000 ] - [ -0.0002468300000000, 0.0000000000000000, -0.0103127800000000 ] - [ -0.0002449500000000, 0.0000000000000000, -0.0082550500000000 ] - [ -0.0002412800000000, -0.0001534100000000, -0.0077811400000000 ] - [ -0.0002394800000000, -0.0000814700000000, -0.0085631900000000 ] - [ -0.0002481100000000, 0.0000000000000000, -0.0083727000000000 ] - [ -0.0002437500000000, 0.0000000000000000, -0.0081774300000000 ] - [ -0.0002412800000000, 0.0001534100000000, -0.0077811400000000 ] - [ -0.0002394800000000, 0.0000814700000000, -0.0085631900000000 ] - [ 0.0000768900000000, 0.0004984500000000, 0.0079783100000000 ] - [ 0.0004103300000000, 0.0005017600000000, 0.0079822700000000 ] - [ 0.0002661700000000, -0.0006646800000000, 0.0083004100000000 ] - [ 0.0002202600000000, -0.0006695000000000, 0.0083071600000000 ] - [ 0.0002661700000000, 0.0006646800000000, 0.0083004100000000 ] - [ 0.0002202600000000, 0.0006695000000000, 0.0083071600000000 ] - [ 0.0000768900000000, -0.0004984500000000, 0.0079783100000000 ] - [ 0.0004103300000000, -0.0005017600000000, 0.0079822700000000 ] - [ -0.0034386300000000, 0.0000000000000000, 0.0097384300000000 ] - [ 0.0029481600000000, 0.0000000000000000, 0.0097334600000000 ] - [ -0.0000599100000000, 0.0002155700000000, 0.0085410400000000 ] - [ -0.0004210300000000, 0.0002159300000000, 0.0085321100000000 ] - [ -0.0003017500000000, 0.0000000000000000, 0.0075621600000000 ] - [ -0.0001913900000000, 0.0000000000000000, 0.0075560800000000 ] - [ -0.0000599100000000, -0.0002155700000000, 0.0085410400000000 ] - [ -0.0004210300000000, -0.0002159300000000, 0.0085321100000000 ] - [ 0.0002472900000000, 0.0048958300000000, -0.0029406600000000 ] - [ 0.0002416200000000, -0.0003295700000000, -0.0076787500000000 ] - [ 0.0002464800000000, 0.0007932700000000, -0.0071918000000000 ] - [ 0.0002401600000000, -0.0001686100000000, -0.0084661200000000 ] - [ 0.0002464800000000, -0.0007932700000000, -0.0071918000000000 ] - [ 0.0002401600000000, 0.0001686100000000, -0.0084661200000000 ] - [ 0.0002472900000000, -0.0048958300000000, -0.0029406600000000 ] - [ 0.0002416200000000, 0.0003295700000000, -0.0076787500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005480400000000, -0.0000000000000000, 0.0006707200000000 ] - [ -0.0008523200000000, -0.0000000000000000, 0.0022484100000000 ] - [ -0.0000268800000000, -0.0004476900000000, -0.0009564000000000 ] - [ 0.0002425600000000, 0.0000263300000000, -0.0004928600000000 ] - [ -0.0000192500000000, -0.0000000000000000, 0.0017963300000000 ] - [ 0.0000142900000000, -0.0000000000000000, 0.0005506200000000 ] - [ -0.0000268800000000, 0.0004476900000000, -0.0009564000000000 ] - [ 0.0002425600000000, -0.0000263300000000, -0.0004928600000000 ] - [ -0.0005210600000000, 0.0017703900000000, 0.0003177900000000 ] - [ -0.0020723100000000, -0.0014178200000000, -0.0029114400000000 ] - [ 0.0009650900000000, -0.0010634500000000, -0.0015794600000000 ] - [ -0.0000658600000000, 0.0026198200000000, -0.0001724200000000 ] - [ 0.0009650900000000, 0.0010634500000000, -0.0015794600000000 ] - [ -0.0000658600000000, -0.0026198200000000, -0.0001724200000000 ] - [ -0.0005210600000000, -0.0017703900000000, 0.0003177900000000 ] - [ -0.0020723100000000, 0.0014178200000000, -0.0029114400000000 ] - [ -0.0007163700000000, -0.0000000000000000, 0.0001835700000000 ] - [ 0.0006956400000000, -0.0000000000000000, 0.0017745200000000 ] - [ -0.0001532300000000, -0.0004421000000000, -0.0014463100000000 ] - [ -0.0004339400000000, 0.0000187600000000, -0.0009922500000000 ] - [ -0.0001476300000000, -0.0000000000000000, 0.0013191600000000 ] - [ -0.0001765700000000, -0.0000000000000000, 0.0000656300000000 ] - [ -0.0001532300000000, 0.0004421000000000, -0.0014463100000000 ] - [ -0.0004339400000000, -0.0000187600000000, -0.0009922500000000 ] - [ 0.0022474400000000, -0.0014113200000000, -0.0024238600000000 ] - [ 0.0006944600000000, 0.0017679000000000, 0.0008062100000000 ] - [ 0.0002413800000000, 0.0026162600000000, 0.0003179800000000 ] - [ -0.0007900300000000, -0.0010605300000000, -0.0010934700000000 ] - [ 0.0002413800000000, -0.0026162600000000, 0.0003179800000000 ] - [ -0.0007900300000000, 0.0010605300000000, -0.0010934700000000 ] - [ 0.0022474400000000, 0.0014113200000000, -0.0024238600000000 ] - [ 0.0006944600000000, -0.0017679000000000, 0.0008062100000000 ] - [ 0.0003929200000000, -0.0000000000000000, 0.0972935700000000 ] - [ 0.0003939400000000, -0.0000000000000000, 0.0502122800000000 ] - [ 0.0003958800000000, 0.0029026500000000, 0.0720278900000000 ] - [ 0.0003958400000000, -0.0004177600000000, 0.0541264800000000 ] - [ 0.0003906500000000, -0.0000000000000000, 0.0397445200000000 ] - [ 0.0003945000000000, -0.0000000000000000, 0.0478617500000000 ] - [ 0.0003958800000000, -0.0029026500000000, 0.0720278900000000 ] - [ 0.0003958400000000, 0.0004177600000000, 0.0541264800000000 ] - [ -0.0003942900000000, 0.0004947900000000, 0.0510086000000000 ] - [ -0.0003932300000000, 0.0001177700000000, 0.0495424300000000 ] - [ -0.0003923700000000, -0.0001297500000000, 0.0516895700000000 ] - [ -0.0003956700000000, 0.0004933900000000, 0.0514787900000000 ] - [ -0.0003923700000000, 0.0001297500000000, 0.0516895700000000 ] - [ -0.0003956700000000, -0.0004933900000000, 0.0514787900000000 ] - [ -0.0003942900000000, -0.0004947900000000, 0.0510086000000000 ] - [ -0.0003932300000000, -0.0001177700000000, 0.0495424300000000 ] - [ -0.0012651400000000, -0.0000000000000000, -0.0510672700000000 ] - [ 0.0020530200000000, -0.0000000000000000, -0.0510687500000000 ] - [ 0.0012322000000000, -0.0006638900000000, -0.0507241800000000 ] - [ -0.0004432100000000, -0.0006626200000000, -0.0507264100000000 ] - [ 0.0003044700000000, -0.0000000000000000, -0.0504438200000000 ] - [ 0.0004829300000000, -0.0000000000000000, -0.0504435800000000 ] - [ 0.0012322000000000, 0.0006638900000000, -0.0507241800000000 ] - [ -0.0004432100000000, 0.0006626200000000, -0.0507264100000000 ] - [ -0.0013787300000000, -0.0005761900000000, -0.0514717900000000 ] - [ 0.0005917600000000, -0.0005748500000000, -0.0514742700000000 ] - [ -0.0004311000000000, 0.0005614700000000, -0.0515487300000000 ] - [ -0.0003572200000000, 0.0005623400000000, -0.0515487400000000 ] - [ -0.0004311000000000, -0.0005614700000000, -0.0515487300000000 ] - [ -0.0003572200000000, -0.0005623400000000, -0.0515487400000000 ] - [ -0.0013787300000000, 0.0005761900000000, -0.0514717900000000 ] - [ 0.0005917600000000, 0.0005748500000000, -0.0514742700000000 ] - [ 0.0023665000000000, 0.0029297900000000, 0.0375872700000000 ] - [ -0.0013733800000000, 0.0029328300000000, 0.0375907100000000 ] - [ -0.0004738900000000, -0.0015464500000000, 0.0387038600000000 ] - [ 0.0014693900000000, -0.0015503700000000, 0.0387085500000000 ] - [ -0.0004738900000000, 0.0015464500000000, 0.0387038600000000 ] - [ 0.0014693900000000, 0.0015503700000000, 0.0387085500000000 ] - [ 0.0023665000000000, -0.0029297900000000, 0.0375872700000000 ] - [ -0.0013733800000000, -0.0029328300000000, 0.0375907100000000 ] - [ 0.0004966100000000, 0.0184503900000000, -0.0583522200000000 ] - [ 0.0004931200000000, -0.0023217600000000, -0.0396350600000000 ] - [ 0.0004925700000000, -0.0009850600000000, -0.0405331600000000 ] - [ 0.0004902500000000, 0.0022180800000000, -0.0376849000000000 ] - [ 0.0004925700000000, 0.0009850600000000, -0.0405331600000000 ] - [ 0.0004902500000000, -0.0022180800000000, -0.0376849000000000 ] - [ 0.0004966100000000, -0.0184503900000000, -0.0583522200000000 ] - [ 0.0004931200000000, 0.0023217600000000, -0.0396350600000000 ] - [ -0.0005041700000000, -0.0000000000000000, -0.0397080400000000 ] - [ -0.0005059100000000, -0.0000000000000000, -0.0391737000000000 ] - [ -0.0004923200000000, -0.0002470500000000, -0.0380511700000000 ] - [ -0.0004880900000000, -0.0002829000000000, -0.0384067700000000 ] - [ -0.0005060800000000, -0.0000000000000000, -0.0410529600000000 ] - [ -0.0005039900000000, -0.0000000000000000, -0.0386227000000000 ] - [ -0.0004923200000000, 0.0002470500000000, -0.0380511700000000 ] - [ -0.0004880900000000, 0.0002829000000000, -0.0384067700000000 ] - [ -0.0013208700000000, -0.0000000000000000, 0.0360836500000000 ] - [ 0.0003158900000000, -0.0000000000000000, 0.0360879300000000 ] - [ -0.0005344800000000, -0.0002892400000000, 0.0401756500000000 ] - [ -0.0004335200000000, -0.0002854400000000, 0.0401743600000000 ] - [ -0.0002576500000000, -0.0000000000000000, 0.0371536600000000 ] - [ -0.0007417800000000, -0.0000000000000000, 0.0371610700000000 ] - [ -0.0005344800000000, 0.0002892400000000, 0.0401756500000000 ] - [ -0.0004335200000000, 0.0002854400000000, 0.0401743600000000 ] - [ -0.0002416100000000, -0.0000000000000000, -0.0063565100000000 ] - [ -0.0002392600000000, -0.0000000000000000, -0.0086106800000000 ] - [ -0.0002469600000000, 0.0001456900000000, -0.0088705600000000 ] - [ -0.0002453000000000, 0.0001004200000000, -0.0082457300000000 ] - [ -0.0002393300000000, -0.0000000000000000, -0.0082588200000000 ] - [ -0.0002416400000000, -0.0000000000000000, -0.0086113300000000 ] - [ -0.0002469600000000, -0.0001456900000000, -0.0088705600000000 ] - [ -0.0002453000000000, -0.0001004200000000, -0.0082457300000000 ] - [ 0.0004339300000000, -0.0004961600000000, 0.0088352900000000 ] - [ 0.0000522600000000, -0.0005015900000000, 0.0088386200000000 ] - [ 0.0002393500000000, 0.0006482300000000, 0.0085013900000000 ] - [ 0.0002477000000000, 0.0006530300000000, 0.0085025200000000 ] - [ 0.0002393500000000, -0.0006482300000000, 0.0085013900000000 ] - [ 0.0002477000000000, -0.0006530300000000, 0.0085025200000000 ] - [ 0.0004339300000000, 0.0004961600000000, 0.0088352900000000 ] - [ 0.0000522600000000, 0.0005015900000000, 0.0088386200000000 ] - [ 0.0030417500000000, -0.0000000000000000, 0.0070590900000000 ] - [ -0.0035254500000000, -0.0000000000000000, 0.0070606800000000 ] - [ -0.0004347100000000, -0.0002282100000000, 0.0081875300000000 ] - [ -0.0000580400000000, -0.0002292800000000, 0.0081864700000000 ] - [ -0.0001595500000000, -0.0000000000000000, 0.0091716500000000 ] - [ -0.0003209200000000, -0.0000000000000000, 0.0091715700000000 ] - [ -0.0004347100000000, 0.0002282100000000, 0.0081875300000000 ] - [ -0.0000580400000000, 0.0002292800000000, 0.0081864700000000 ] - [ 0.0002415000000000, -0.0045588900000000, -0.0135564400000000 ] - [ 0.0002426000000000, 0.0003496500000000, -0.0091283000000000 ] - [ 0.0002438300000000, -0.0008994500000000, -0.0095644800000000 ] - [ 0.0002423400000000, 0.0001608600000000, -0.0083427000000000 ] - [ 0.0002438300000000, 0.0008994500000000, -0.0095644800000000 ] - [ 0.0002423400000000, -0.0001608600000000, -0.0083427000000000 ] - [ 0.0002415000000000, 0.0045588900000000, -0.0135564400000000 ] - [ 0.0002426000000000, -0.0003496500000000, -0.0091283000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005746000000000, 0.0000979500000000, -0.0000261000000000 ] - [ -0.0002542200000000, 0.0002110800000000, 0.0004727100000000 ] - [ 0.0005746000000000, -0.0000979500000000, -0.0000261000000000 ] - [ -0.0002542200000000, -0.0002110800000000, 0.0004727100000000 ] - [ -0.0000119400000000, 0.0002436800000000, 0.0000123200000000 ] - [ -0.0005192700000000, 0.0002520700000000, 0.0003494500000000 ] - [ -0.0000119400000000, -0.0002436800000000, 0.0000123200000000 ] - [ -0.0005192700000000, -0.0002520700000000, 0.0003494500000000 ] - [ 0.0891608900000000, 0.0000000000000000, 0.0709583500000000 ] - [ 0.0002585900000000, 0.0000000000000000, 0.0009231300000000 ] - [ 0.0000789400000000, 0.0014544400000000, 0.0003755200000000 ] - [ 0.0002765800000000, -0.0001752400000000, -0.0003643400000000 ] - [ 0.0005857600000000, 0.0000000000000000, -0.0009615600000000 ] - [ 0.0012812500000000, 0.0000000000000000, -0.0007467200000000 ] - [ 0.0000789400000000, -0.0014544400000000, 0.0003755200000000 ] - [ 0.0002765800000000, 0.0001752400000000, -0.0003643400000000 ] - [ -0.0002106800000000, -0.0002162700000000, -0.0003972100000000 ] - [ 0.0005568100000000, -0.0001167700000000, -0.0000276500000000 ] - [ -0.0002106800000000, 0.0002162700000000, -0.0003972100000000 ] - [ 0.0005568100000000, 0.0001167700000000, -0.0000276500000000 ] - [ -0.0005095800000000, -0.0002659800000000, -0.0003446200000000 ] - [ -0.0000625700000000, -0.0001833600000000, -0.0000937100000000 ] - [ -0.0005095800000000, 0.0002659800000000, -0.0003446200000000 ] - [ -0.0000625700000000, 0.0001833600000000, -0.0000937100000000 ] - [ 0.0861477100000000, 0.0000000000000000, -0.0677995200000000 ] - [ 0.0001495400000000, 0.0000000000000000, -0.0009386000000000 ] - [ 0.0001153300000000, -0.0013999100000000, -0.0002957900000000 ] - [ 0.0002703300000000, 0.0002275300000000, 0.0003400600000000 ] - [ 0.0005965100000000, 0.0000000000000000, 0.0009541100000000 ] - [ 0.0011826200000000, 0.0000000000000000, 0.0006001100000000 ] - [ 0.0001153300000000, 0.0013999100000000, -0.0002957900000000 ] - [ 0.0002703300000000, -0.0002275300000000, 0.0003400600000000 ] - [ -0.0006521300000000, 0.0004591300000000, 0.0490321300000000 ] - [ -0.0006765400000000, -0.0004699000000000, 0.0526513000000000 ] - [ -0.0006521300000000, -0.0004591300000000, 0.0490321300000000 ] - [ -0.0006765400000000, 0.0004699000000000, 0.0526513000000000 ] - [ 0.0007132300000000, 0.0003136400000000, 0.0519340000000000 ] - [ 0.0007125100000000, -0.0002852400000000, 0.0497727000000000 ] - [ 0.0007132300000000, -0.0003136400000000, 0.0519340000000000 ] - [ 0.0007125100000000, 0.0002852400000000, 0.0497727000000000 ] - [ -0.0004902400000000, 0.0000000000000000, 0.0516416100000000 ] - [ -0.0005164900000000, 0.0000000000000000, 0.0499534300000000 ] - [ -0.0002350200000000, -0.0003294300000000, 0.0509477500000000 ] - [ -0.0002569300000000, 0.0003421500000000, 0.0508133200000000 ] - [ -0.0005112300000000, 0.0000000000000000, 0.0505882900000000 ] - [ -0.0005105300000000, 0.0000000000000000, 0.0510291800000000 ] - [ -0.0002350200000000, 0.0003294300000000, 0.0509477500000000 ] - [ -0.0002569300000000, -0.0003421500000000, 0.0508133200000000 ] - [ 0.0104449400000000, 0.0000054200000000, -0.0507880300000000 ] - [ 0.0007791300000000, 0.0000015600000000, -0.0508336800000000 ] - [ 0.0104449400000000, -0.0000054200000000, -0.0507880300000000 ] - [ 0.0007791300000000, -0.0000015600000000, -0.0508336800000000 ] - [ 0.0004751700000000, 0.0000022800000000, -0.0508367100000000 ] - [ 0.0014872300000000, 0.0000032700000000, -0.0508266900000000 ] - [ 0.0004751700000000, -0.0000022800000000, -0.0508367100000000 ] - [ 0.0014872300000000, -0.0000032700000000, -0.0508266900000000 ] - [ -0.0005649200000000, 0.0000000000000000, -0.0508416900000000 ] - [ -0.0002370000000000, 0.0000000000000000, -0.0508172500000000 ] - [ -0.0009529800000000, -0.0000004000000000, -0.0508592700000000 ] - [ -0.0004048400000000, -0.0000179800000000, -0.0508892700000000 ] - [ -0.0000562200000000, 0.0000000000000000, -0.0508429400000000 ] - [ 0.0000307300000000, 0.0000000000000000, -0.0507695800000000 ] - [ -0.0009529800000000, 0.0000004000000000, -0.0508592700000000 ] - [ -0.0004048400000000, 0.0000179800000000, -0.0508892700000000 ] - [ -0.1768095900000000, 0.0000000000000000, 0.0355340800000000 ] - [ 0.0074584200000000, 0.0000000000000000, 0.0386028000000000 ] - [ -0.0021233900000000, -0.0000052800000000, 0.0386012000000000 ] - [ -0.0000776100000000, -0.0000240500000000, 0.0386520100000000 ] - [ 0.0008767000000000, 0.0000000000000000, 0.0386501600000000 ] - [ -0.0013749100000000, 0.0000000000000000, 0.0386542700000000 ] - [ -0.0021233900000000, 0.0000052800000000, 0.0386012000000000 ] - [ -0.0000776100000000, 0.0000240500000000, 0.0386520100000000 ] - [ -0.0146169600000000, 0.0000000000000000, -0.0269278800000000 ] - [ -0.0146250600000000, 0.0000000000000000, -0.0503601400000000 ] - [ 0.0015829400000000, 0.0000030900000000, -0.0388105900000000 ] - [ 0.0015984700000000, -0.0000644000000000, -0.0385276400000000 ] - [ -0.0015983900000000, 0.0000000000000000, -0.0397898300000000 ] - [ -0.0015911500000000, 0.0000000000000000, -0.0374277500000000 ] - [ 0.0015829400000000, -0.0000030900000000, -0.0388105900000000 ] - [ 0.0015984700000000, 0.0000644000000000, -0.0385276400000000 ] - [ -0.0023040600000000, -0.0003907400000000, -0.0389805200000000 ] - [ -0.0022649600000000, 0.0004347700000000, -0.0383036000000000 ] - [ -0.0023040600000000, 0.0003907400000000, -0.0389805200000000 ] - [ -0.0022649600000000, -0.0004347700000000, -0.0383036000000000 ] - [ -0.0002421300000000, 0.0002279500000000, -0.0387920000000000 ] - [ -0.0002007800000000, -0.0002439600000000, -0.0384717000000000 ] - [ -0.0002421300000000, -0.0002279500000000, -0.0387920000000000 ] - [ -0.0002007800000000, 0.0002439600000000, -0.0384717000000000 ] - [ 0.0009395700000000, 0.0000077800000000, 0.0386251300000000 ] - [ 0.0003630200000000, 0.0000081300000000, 0.0386481200000000 ] - [ 0.0009395700000000, -0.0000077800000000, 0.0386251300000000 ] - [ 0.0003630200000000, -0.0000081300000000, 0.0386481200000000 ] - [ -0.0000305500000000, 0.0000119200000000, 0.0386557800000000 ] - [ -0.0007934600000000, -0.0000149100000000, 0.0386649600000000 ] - [ -0.0000305500000000, -0.0000119200000000, 0.0386557800000000 ] - [ -0.0007934600000000, 0.0000149100000000, 0.0386649600000000 ] - [ 0.0021846400000000, 0.0013733200000000, -0.0061705000000000 ] - [ 0.0021913600000000, -0.0014113400000000, -0.0106286100000000 ] - [ 0.0021846400000000, -0.0013733200000000, -0.0061705000000000 ] - [ 0.0021913600000000, 0.0014113400000000, -0.0106286100000000 ] - [ -0.0002187400000000, -0.0000984100000000, -0.0081753400000000 ] - [ -0.0002225600000000, 0.0000891600000000, -0.0085785100000000 ] - [ -0.0002187400000000, 0.0000984100000000, -0.0081753400000000 ] - [ -0.0002225600000000, -0.0000891600000000, -0.0085785100000000 ] - [ 0.0015740100000000, 0.0000000000000000, 0.0083906100000000 ] - [ 0.0002755900000000, 0.0000000000000000, 0.0083686800000000 ] - [ 0.0008189000000000, 0.0000001800000000, 0.0083747800000000 ] - [ 0.0003159400000000, -0.0000022800000000, 0.0083898700000000 ] - [ 0.0001955000000000, 0.0000000000000000, 0.0083903300000000 ] - [ 0.0003413000000000, 0.0000000000000000, 0.0083831900000000 ] - [ 0.0008189000000000, -0.0000001800000000, 0.0083747800000000 ] - [ 0.0003159400000000, 0.0000022800000000, 0.0083898700000000 ] - [ -0.0007723500000000, -0.0000018800000000, 0.0083664500000000 ] - [ -0.0003609300000000, -0.0000043000000000, 0.0083925000000000 ] - [ -0.0007723500000000, 0.0000018800000000, 0.0083664500000000 ] - [ -0.0003609300000000, 0.0000043000000000, 0.0083925000000000 ] - [ -0.0008931900000000, -0.0000122700000000, 0.0083854300000000 ] - [ 0.0000188400000000, -0.0000009600000000, 0.0083839900000000 ] - [ -0.0008931900000000, 0.0000122700000000, 0.0083854300000000 ] - [ 0.0000188400000000, 0.0000009600000000, 0.0083839900000000 ] - [ -0.0004474200000000, 0.0000000000000000, -0.0083124300000000 ] - [ -0.0004668500000000, 0.0000000000000000, -0.0084295000000000 ] - [ 0.0003410100000000, 0.0002320700000000, -0.0083750300000000 ] - [ 0.0003270700000000, -0.0002313600000000, -0.0083886900000000 ] - [ 0.0002436000000000, 0.0000000000000000, -0.0087402300000000 ] - [ 0.0002279300000000, 0.0000000000000000, -0.0080279600000000 ] - [ 0.0003410100000000, -0.0002320700000000, -0.0083750300000000 ] - [ 0.0003270700000000, 0.0002313600000000, -0.0083886900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007281700000000, -0.0001202700000000, 0.0004568200000000 ] - [ 0.0000349900000000, -0.0002150500000000, 0.0000953300000000 ] - [ -0.0007281700000000, 0.0001202700000000, 0.0004568200000000 ] - [ 0.0000349900000000, 0.0002150500000000, 0.0000953300000000 ] - [ -0.0001094500000000, -0.0001918300000000, 0.0003933000000000 ] - [ 0.0003307300000000, -0.0002775700000000, 0.0001436600000000 ] - [ -0.0001094500000000, 0.0001918300000000, 0.0003933000000000 ] - [ 0.0003307300000000, 0.0002775700000000, 0.0001436600000000 ] - [ -0.0859768800000000, 0.0000000000000000, -0.0682722700000000 ] - [ 0.0000272800000000, 0.0000000000000000, -0.0014228000000000 ] - [ 0.0000488900000000, -0.0014019000000000, -0.0007824000000000 ] - [ -0.0000894500000000, 0.0002230900000000, -0.0001419200000000 ] - [ -0.0004139100000000, 0.0000000000000000, 0.0004645600000000 ] - [ -0.0010046800000000, 0.0000000000000000, 0.0001089200000000 ] - [ 0.0000488900000000, 0.0014019000000000, -0.0007824000000000 ] - [ -0.0000894500000000, -0.0002230900000000, -0.0001419200000000 ] - [ 0.0000806300000000, 0.0002131400000000, -0.0000119200000000 ] - [ -0.0007514300000000, 0.0000936000000000, -0.0005120400000000 ] - [ 0.0000806300000000, -0.0002131400000000, -0.0000119200000000 ] - [ -0.0007514300000000, -0.0000936000000000, -0.0005120400000000 ] - [ 0.0003466600000000, 0.0002407100000000, -0.0001388700000000 ] - [ -0.0001632600000000, 0.0002347800000000, -0.0004723600000000 ] - [ 0.0003466600000000, -0.0002407100000000, -0.0001388700000000 ] - [ -0.0001632600000000, -0.0002347800000000, -0.0004723600000000 ] - [ -0.0889873400000000, 0.0000000000000000, 0.0714563900000000 ] - [ -0.0000823700000000, 0.0000000000000000, 0.0014157200000000 ] - [ 0.0000985200000000, 0.0014516700000000, 0.0008646200000000 ] - [ -0.0001018300000000, -0.0001788800000000, 0.0001259900000000 ] - [ -0.0004215800000000, 0.0000000000000000, -0.0004806000000000 ] - [ -0.0011099000000000, 0.0000000000000000, -0.0002610800000000 ] - [ 0.0000985200000000, -0.0014516700000000, 0.0008646200000000 ] - [ -0.0001018300000000, 0.0001788800000000, 0.0001259900000000 ] - [ 0.0014665300000000, -0.0004689100000000, 0.0526481700000000 ] - [ 0.0014380000000000, 0.0004626200000000, 0.0490301200000000 ] - [ 0.0014665300000000, 0.0004689100000000, 0.0526481700000000 ] - [ 0.0014380000000000, -0.0004626200000000, 0.0490301200000000 ] - [ 0.0000775000000000, -0.0002863500000000, 0.0497722000000000 ] - [ 0.0000727800000000, 0.0003159300000000, 0.0519338500000000 ] - [ 0.0000775000000000, 0.0002863500000000, 0.0497722000000000 ] - [ 0.0000727800000000, -0.0003159300000000, 0.0519338500000000 ] - [ -0.0002651200000000, 0.0000000000000000, 0.0499714700000000 ] - [ -0.0003041200000000, 0.0000000000000000, 0.0516617900000000 ] - [ -0.0005273600000000, 0.0003402900000000, 0.0507981400000000 ] - [ -0.0005567800000000, -0.0003343300000000, 0.0509298700000000 ] - [ -0.0002737700000000, 0.0000000000000000, 0.0510420600000000 ] - [ -0.0002807500000000, 0.0000000000000000, 0.0506021800000000 ] - [ -0.0005273600000000, -0.0003402900000000, 0.0507981400000000 ] - [ -0.0005567800000000, 0.0003343300000000, 0.0509298700000000 ] - [ -0.0096591900000000, 0.0000034600000000, -0.0507940500000000 ] - [ 0.0000104700000000, 0.0000097500000000, -0.0508341000000000 ] - [ -0.0096591900000000, -0.0000034600000000, -0.0507940500000000 ] - [ 0.0000104700000000, -0.0000097500000000, -0.0508341000000000 ] - [ 0.0003102600000000, -0.0000018400000000, -0.0508342800000000 ] - [ -0.0006975100000000, 0.0000054900000000, -0.0508212700000000 ] - [ 0.0003102600000000, 0.0000018400000000, -0.0508342800000000 ] - [ -0.0006975100000000, -0.0000054900000000, -0.0508212700000000 ] - [ -0.0002254700000000, 0.0000000000000000, -0.0508570100000000 ] - [ -0.0005491500000000, 0.0000000000000000, -0.0508318900000000 ] - [ 0.0001624600000000, -0.0000060600000000, -0.0508497200000000 ] - [ -0.0003812200000000, -0.0000263100000000, -0.0508704100000000 ] - [ -0.0007352600000000, 0.0000000000000000, -0.0508611100000000 ] - [ -0.0008156500000000, 0.0000000000000000, -0.0507809500000000 ] - [ 0.0001624600000000, 0.0000060600000000, -0.0508497200000000 ] - [ -0.0003812200000000, 0.0000263100000000, -0.0508704100000000 ] - [ 0.1778235200000000, 0.0000000000000000, 0.0355121600000000 ] - [ -0.0064614400000000, 0.0000000000000000, 0.0385984400000000 ] - [ 0.0031172300000000, -0.0000063700000000, 0.0385995900000000 ] - [ 0.0010731700000000, -0.0000208000000000, 0.0386472300000000 ] - [ 0.0001183000000000, 0.0000000000000000, 0.0386544800000000 ] - [ 0.0023707500000000, 0.0000000000000000, 0.0386456600000000 ] - [ 0.0031172300000000, 0.0000063700000000, 0.0385995900000000 ] - [ 0.0010731700000000, 0.0000208000000000, 0.0386472300000000 ] - [ 0.0156101600000000, 0.0000000000000000, -0.0503583300000000 ] - [ 0.0156039300000000, 0.0000000000000000, -0.0269237000000000 ] - [ -0.0006153400000000, -0.0000634500000000, -0.0385298800000000 ] - [ -0.0005949400000000, 0.0000059400000000, -0.0388141100000000 ] - [ 0.0025754100000000, 0.0000000000000000, -0.0374194900000000 ] - [ 0.0025848600000000, 0.0000000000000000, -0.0397850000000000 ] - [ -0.0006153400000000, 0.0000634500000000, -0.0385298800000000 ] - [ -0.0005949400000000, -0.0000059400000000, -0.0388141100000000 ] - [ 0.0012675700000000, 0.0004377200000000, -0.0383009800000000 ] - [ 0.0013111900000000, -0.0003875600000000, -0.0389773100000000 ] - [ 0.0012675700000000, -0.0004377200000000, -0.0383009800000000 ] - [ 0.0013111900000000, 0.0003875600000000, -0.0389773100000000 ] - [ -0.0007981100000000, -0.0002374100000000, -0.0384733700000000 ] - [ -0.0007489300000000, 0.0002345800000000, -0.0387912200000000 ] - [ -0.0007981100000000, 0.0002374100000000, -0.0384733700000000 ] - [ -0.0007489300000000, -0.0002345800000000, -0.0387912200000000 ] - [ -0.0019263000000000, 0.0000063700000000, 0.0386247600000000 ] - [ -0.0013496900000000, 0.0000093800000000, 0.0386394200000000 ] - [ -0.0019263000000000, -0.0000063700000000, 0.0386247600000000 ] - [ -0.0013496900000000, -0.0000093800000000, 0.0386394200000000 ] - [ -0.0009549400000000, 0.0000213800000000, 0.0386636800000000 ] - [ -0.0001923300000000, -0.0000073100000000, 0.0386603600000000 ] - [ -0.0009549400000000, -0.0000213800000000, 0.0386636800000000 ] - [ -0.0001923300000000, 0.0000073100000000, 0.0386603600000000 ] - [ -0.0026810000000000, -0.0014108300000000, -0.0106267800000000 ] - [ -0.0026685500000000, 0.0013748200000000, -0.0061730800000000 ] - [ -0.0026810000000000, 0.0014108300000000, -0.0106267800000000 ] - [ -0.0026685500000000, -0.0013748200000000, -0.0061730800000000 ] - [ -0.0002625100000000, 0.0000885500000000, -0.0085737500000000 ] - [ -0.0002700200000000, -0.0000985200000000, -0.0081732900000000 ] - [ -0.0002625100000000, -0.0000885500000000, -0.0085737500000000 ] - [ -0.0002700200000000, 0.0000985200000000, -0.0081732900000000 ] - [ -0.0010878200000000, 0.0000000000000000, 0.0083968700000000 ] - [ 0.0002110500000000, 0.0000000000000000, 0.0083753600000000 ] - [ -0.0003328100000000, -0.0000025900000000, 0.0083827400000000 ] - [ 0.0001711700000000, -0.0000047400000000, 0.0083856200000000 ] - [ 0.0002904700000000, 0.0000000000000000, 0.0083896400000000 ] - [ 0.0001458600000000, 0.0000000000000000, 0.0083827100000000 ] - [ -0.0003328100000000, 0.0000025900000000, 0.0083827400000000 ] - [ 0.0001711700000000, 0.0000047400000000, 0.0083856200000000 ] - [ 0.0002827100000000, 0.0000010600000000, 0.0083604400000000 ] - [ -0.0001229600000000, 0.0000019100000000, 0.0083903900000000 ] - [ 0.0002827100000000, -0.0000010600000000, 0.0083604400000000 ] - [ -0.0001229600000000, -0.0000019100000000, 0.0083903900000000 ] - [ 0.0004038700000000, -0.0000137500000000, 0.0083819500000000 ] - [ -0.0005031900000000, -0.0000005000000000, 0.0083817500000000 ] - [ 0.0004038700000000, 0.0000137500000000, 0.0083819500000000 ] - [ -0.0005031900000000, 0.0000005000000000, 0.0083817500000000 ] - [ 0.0009534900000000, 0.0000000000000000, -0.0084371500000000 ] - [ 0.0009333400000000, 0.0000000000000000, -0.0083154500000000 ] - [ 0.0001593800000000, -0.0002329800000000, -0.0083902300000000 ] - [ 0.0001454400000000, 0.0002308900000000, -0.0083713900000000 ] - [ 0.0002590000000000, 0.0000000000000000, -0.0080318800000000 ] - [ 0.0002420300000000, 0.0000000000000000, -0.0087422700000000 ] - [ 0.0001593800000000, 0.0002329800000000, -0.0083902300000000 ] - [ 0.0001454400000000, -0.0002308900000000, -0.0083713900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000881200000000, 0.0000879400000000, 0.0003558800000000 ] - [ -0.0004348000000000, -0.0013586100000000, 0.0009745900000000 ] - [ -0.0000392800000000, 0.0001146400000000, 0.0000868300000000 ] - [ 0.0002417800000000, -0.0013716000000000, -0.0005147900000000 ] - [ -0.0000980200000000, 0.0005836400000000, 0.0005591700000000 ] - [ -0.0000135600000000, 0.0008291200000000, 0.0001872200000000 ] - [ -0.0000183600000000, 0.0006237400000000, -0.0000540400000000 ] - [ -0.0002041600000000, 0.0008024400000000, 0.0003095200000000 ] - [ -0.0000321800000000, 0.0050758200000000, -0.0004731600000000 ] - [ 0.0000643000000000, 0.0023965700000000, -0.0002426000000000 ] - [ 0.0016115200000000, -0.0005595700000000, -0.0018665600000000 ] - [ 0.0004654200000000, -0.0001001700000000, -0.0004957800000000 ] - [ 0.0001047300000000, 0.0002387300000000, -0.0002818700000000 ] - [ 0.0000931200000000, 0.0022707300000000, -0.0002531300000000 ] - [ -0.0013741700000000, -0.0006171400000000, 0.0013943100000000 ] - [ -0.0002862900000000, -0.0001268500000000, -0.0000166400000000 ] - [ 0.0002658600000000, -0.0013607200000000, 0.0004721900000000 ] - [ -0.0000878700000000, 0.0000900500000000, -0.0001144000000000 ] - [ -0.0004126400000000, -0.0013777000000000, -0.0010037400000000 ] - [ -0.0001419500000000, 0.0001213400000000, -0.0004002100000000 ] - [ -0.0001769500000000, 0.0008343500000000, -0.0002806900000000 ] - [ -0.0000503200000000, 0.0005776600000000, 0.0000597400000000 ] - [ 0.0000300200000000, 0.0008113400000000, -0.0001867200000000 ] - [ -0.0001665600000000, 0.0006143800000000, -0.0005387500000000 ] - [ 0.0002052900000000, 0.0050787300000000, 0.0000040200000000 ] - [ 0.0001111100000000, 0.0023937300000000, 0.0002540100000000 ] - [ -0.0014463800000000, -0.0005629600000000, -0.0013752000000000 ] - [ -0.0002843700000000, -0.0000984900000000, -0.0000093300000000 ] - [ 0.0000579400000000, 0.0002358900000000, 0.0002106800000000 ] - [ 0.0000929700000000, 0.0022728800000000, 0.0002285500000000 ] - [ 0.0015381800000000, -0.0006138600000000, 0.0018795900000000 ] - [ 0.0004738000000000, -0.0001320100000000, 0.0004679200000000 ] - [ 0.0019807000000000, -0.0003323300000000, 0.0479516700000000 ] - [ -0.0011951400000000, -0.0003274700000000, 0.0479501300000000 ] - [ -0.0012372000000000, -0.0003398300000000, 0.0538233700000000 ] - [ 0.0020267900000000, -0.0003430600000000, 0.0538295600000000 ] - [ -0.0000916600000000, 0.0007294300000000, 0.0492839500000000 ] - [ 0.0008788700000000, 0.0007343400000000, 0.0492814100000000 ] - [ 0.0008880300000000, 0.0007345100000000, 0.0523439800000000 ] - [ -0.0000990000000000, 0.0007284300000000, 0.0523422300000000 ] - [ -0.0003853200000000, -0.0002151700000000, 0.0508913600000000 ] - [ -0.0004033000000000, -0.0002213900000000, 0.0508880200000000 ] - [ -0.0007273800000000, 0.0002451100000000, 0.0505053500000000 ] - [ -0.0000586000000000, 0.0002347900000000, 0.0504978900000000 ] - [ -0.0003870400000000, 0.0003970400000000, 0.0508605500000000 ] - [ -0.0004010000000000, 0.0004076100000000, 0.0508575800000000 ] - [ -0.0000552400000000, 0.0002594800000000, 0.0511115100000000 ] - [ -0.0007351400000000, 0.0002589000000000, 0.0511148200000000 ] - [ 0.0003897800000000, 0.0399376800000000, -0.0328603600000000 ] - [ 0.0003981200000000, 0.0002365500000000, -0.0531711000000000 ] - [ 0.0003915500000000, 0.0422081800000000, -0.0702972400000000 ] - [ 0.0003971800000000, 0.0002697500000000, -0.0485595900000000 ] - [ 0.0003919800000000, -0.0015385000000000, -0.0498164900000000 ] - [ 0.0003956900000000, 0.0015434200000000, -0.0530035900000000 ] - [ 0.0003913800000000, -0.0015366000000000, -0.0517116400000000 ] - [ 0.0003971800000000, 0.0015340700000000, -0.0486556800000000 ] - [ -0.0003971000000000, -0.0014621800000000, -0.0507737800000000 ] - [ -0.0003904600000000, -0.0006597200000000, -0.0508556200000000 ] - [ -0.0003938100000000, 0.0001968100000000, -0.0506375900000000 ] - [ -0.0003921400000000, 0.0003769600000000, -0.0505780600000000 ] - [ -0.0003948100000000, 0.0001053300000000, -0.0507618000000000 ] - [ -0.0003934200000000, 0.0001648800000000, -0.0508449500000000 ] - [ -0.0003980600000000, 0.0001813900000000, -0.0511317300000000 ] - [ -0.0003921700000000, 0.0003805000000000, -0.0511463700000000 ] - [ 0.0005041600000000, -0.1023661300000000, 0.0403109100000000 ] - [ 0.0004923900000000, -0.0028667000000000, 0.0386845800000000 ] - [ 0.0004981900000000, 0.0053126500000000, 0.0363491100000000 ] - [ 0.0004977600000000, -0.0007386500000000, 0.0414590200000000 ] - [ 0.0004959500000000, 0.0002401100000000, 0.0385971700000000 ] - [ 0.0005005200000000, -0.0028937300000000, 0.0386218200000000 ] - [ 0.0004970100000000, 0.0055415000000000, 0.0407945800000000 ] - [ 0.0004963400000000, -0.0007051600000000, 0.0358505600000000 ] - [ 0.0004778300000000, 0.0006860200000000, -0.0386055600000000 ] - [ 0.0005085300000000, 0.0006863400000000, -0.0386089000000000 ] - [ 0.0005323800000000, -0.0003950500000000, -0.0389392500000000 ] - [ 0.0004551700000000, -0.0004021400000000, -0.0389346600000000 ] - [ 0.0004966300000000, -0.0029525100000000, -0.0385870800000000 ] - [ 0.0004890700000000, -0.0029522400000000, -0.0385854200000000 ] - [ 0.0004514800000000, -0.0002955800000000, -0.0383266700000000 ] - [ 0.0005317200000000, -0.0002899200000000, -0.0383255400000000 ] - [ -0.0009074700000000, 0.0003833200000000, -0.0393593800000000 ] - [ -0.0000913300000000, 0.0003842100000000, -0.0393595800000000 ] - [ -0.0000830400000000, 0.0004309800000000, -0.0378925600000000 ] - [ -0.0009089900000000, 0.0004222600000000, -0.0378941300000000 ] - [ -0.0002760400000000, -0.0010980700000000, -0.0384420200000000 ] - [ -0.0007271200000000, -0.0010912600000000, -0.0384305400000000 ] - [ -0.0007336500000000, -0.0011244800000000, -0.0388390700000000 ] - [ -0.0002537200000000, -0.0011080900000000, -0.0388454500000000 ] - [ -0.0004906800000000, 0.0027802700000000, 0.0379910900000000 ] - [ -0.0004962100000000, 0.0001023200000000, 0.0381455300000000 ] - [ -0.0004931400000000, 0.0027612400000000, 0.0392890100000000 ] - [ -0.0004922700000000, 0.0000722800000000, 0.0391916600000000 ] - [ -0.0005027300000000, -0.0005703900000000, 0.0381392600000000 ] - [ -0.0004916700000000, -0.0010143900000000, 0.0385095100000000 ] - [ -0.0004864600000000, -0.0005525000000000, 0.0391024800000000 ] - [ -0.0004891900000000, -0.0010682700000000, 0.0388024600000000 ] - [ 0.0013614700000000, 0.0004981500000000, -0.0091583800000000 ] - [ -0.0018444000000000, 0.0005020900000000, -0.0091763700000000 ] - [ -0.0018926600000000, 0.0005168600000000, -0.0075982800000000 ] - [ 0.0014018700000000, 0.0005090700000000, -0.0075995800000000 ] - [ -0.0003281900000000, -0.0003285200000000, -0.0082772900000000 ] - [ -0.0001569900000000, -0.0003328100000000, -0.0082616800000000 ] - [ -0.0001575100000000, -0.0003494900000000, -0.0084851300000000 ] - [ -0.0003309300000000, -0.0003439300000000, -0.0085041900000000 ] - [ 0.0002494500000000, -0.0017252300000000, 0.0083692000000000 ] - [ 0.0002374200000000, -0.0001286800000000, 0.0083901400000000 ] - [ 0.0002353500000000, 0.0017802000000000, 0.0074682900000000 ] - [ 0.0002516300000000, -0.0000869400000000, 0.0084587000000000 ] - [ 0.0002351700000000, 0.0000495900000000, 0.0083406800000000 ] - [ 0.0002514400000000, -0.0002365500000000, 0.0084080000000000 ] - [ 0.0002501900000000, 0.0017703900000000, 0.0093011500000000 ] - [ 0.0002362000000000, -0.0000964600000000, 0.0083485800000000 ] - [ -0.0002448500000000, 0.0012665600000000, 0.0061314400000000 ] - [ -0.0002404900000000, -0.0001766300000000, 0.0086122500000000 ] - [ -0.0002446500000000, 0.0012505000000000, 0.0106841700000000 ] - [ -0.0002429400000000, -0.0001574400000000, 0.0081680000000000 ] - [ -0.0002498300000000, 0.0001092300000000, 0.0086671100000000 ] - [ -0.0002350300000000, -0.0002526400000000, 0.0087714000000000 ] - [ -0.0002543900000000, 0.0000901100000000, 0.0081098600000000 ] - [ -0.0002341300000000, -0.0002502400000000, 0.0079513500000000 ] - [ 0.0002538300000000, 0.0002257500000000, -0.0083956700000000 ] - [ 0.0002324700000000, 0.0002252200000000, -0.0083873500000000 ] - [ 0.0002244000000000, -0.0004138800000000, -0.0083800800000000 ] - [ 0.0002615900000000, -0.0004253500000000, -0.0083831300000000 ] - [ 0.0002588700000000, -0.0003278900000000, -0.0083793100000000 ] - [ 0.0002277100000000, -0.0003174100000000, -0.0083710300000000 ] - [ 0.0002866500000000, -0.0004144800000000, -0.0083875400000000 ] - [ 0.0002005400000000, -0.0004103500000000, -0.0083625800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004781000000000, -0.0000192000000000, -0.0002024700000000 ] - [ 0.0007262400000000, 0.0000326700000000, -0.0010809000000000 ] - [ 0.0004781000000000, 0.0000192000000000, -0.0002024700000000 ] - [ 0.0007262400000000, -0.0000326700000000, -0.0010809000000000 ] - [ -0.0001394800000000, -0.0004300300000000, 0.0006289300000000 ] - [ -0.0006286400000000, 0.0001090200000000, 0.0013475900000000 ] - [ -0.0001394800000000, 0.0004300300000000, 0.0006289300000000 ] - [ -0.0006286400000000, -0.0001090200000000, 0.0013475900000000 ] - [ 0.0676791100000000, 0.0000000000000000, 0.0629402000000000 ] - [ -0.0016306300000000, 0.0000000000000000, -0.0006167600000000 ] - [ 0.0004429100000000, 0.0013716500000000, -0.0017594800000000 ] - [ 0.0010331800000000, 0.0002903600000000, -0.0008158800000000 ] - [ -0.0025437900000000, 0.0000000000000000, 0.0030927500000000 ] - [ -0.0011975000000000, 0.0000000000000000, 0.0012230600000000 ] - [ 0.0004429100000000, -0.0013716500000000, -0.0017594800000000 ] - [ 0.0010331800000000, -0.0002903600000000, -0.0008158800000000 ] - [ -0.0008976900000000, 0.0000328700000000, -0.0015649400000000 ] - [ -0.0006511500000000, -0.0000179600000000, -0.0006866900000000 ] - [ -0.0008976900000000, -0.0000328700000000, -0.0015649400000000 ] - [ -0.0006511500000000, 0.0000179600000000, -0.0006866900000000 ] - [ 0.0004507900000000, 0.0001152700000000, 0.0008560300000000 ] - [ -0.0000336200000000, -0.0004372600000000, 0.0001447200000000 ] - [ 0.0004507900000000, -0.0001152700000000, 0.0008560300000000 ] - [ -0.0000336200000000, 0.0004372600000000, 0.0001447200000000 ] - [ -0.0675224100000000, 0.0000000000000000, 0.0634357000000000 ] - [ 0.0018081400000000, 0.0000000000000000, -0.0001317200000000 ] - [ -0.0002645300000000, 0.0013712000000000, -0.0012747900000000 ] - [ -0.0008623300000000, 0.0002916800000000, -0.0003282200000000 ] - [ 0.0027157600000000, 0.0000000000000000, 0.0035752000000000 ] - [ 0.0013713300000000, 0.0000000000000000, 0.0017078400000000 ] - [ -0.0002645300000000, -0.0013712000000000, -0.0012747900000000 ] - [ -0.0008623300000000, -0.0002916800000000, -0.0003282200000000 ] - [ 0.0006136100000000, -0.0005597200000000, 0.0518664800000000 ] - [ 0.0001751100000000, -0.0005628100000000, 0.0518639300000000 ] - [ 0.0006136100000000, 0.0005597200000000, 0.0518664800000000 ] - [ 0.0001751100000000, 0.0005628100000000, 0.0518639300000000 ] - [ 0.0007451400000000, -0.0000887800000000, 0.0507009400000000 ] - [ 0.0000408600000000, -0.0000917300000000, 0.0506974300000000 ] - [ 0.0007451400000000, 0.0000887800000000, 0.0507009400000000 ] - [ 0.0000408600000000, 0.0000917300000000, 0.0506974300000000 ] - [ -0.0004676300000000, 0.0000000000000000, 0.0533924000000000 ] - [ -0.0003196800000000, 0.0000000000000000, 0.0533970000000000 ] - [ -0.0000311100000000, -0.0007669100000000, 0.0493398600000000 ] - [ -0.0007566000000000, -0.0007671000000000, 0.0493359500000000 ] - [ -0.0002363300000000, 0.0000000000000000, 0.0522942900000000 ] - [ -0.0005534300000000, 0.0000000000000000, 0.0523001300000000 ] - [ -0.0000311100000000, 0.0007669100000000, 0.0493398600000000 ] - [ -0.0007566000000000, 0.0007671000000000, 0.0493359500000000 ] - [ 0.0003942000000000, 0.0220292200000000, -0.0313094600000000 ] - [ 0.0003924800000000, -0.0010523200000000, -0.0498822100000000 ] - [ 0.0003942000000000, -0.0220292200000000, -0.0313094600000000 ] - [ 0.0003924800000000, 0.0010523200000000, -0.0498822100000000 ] - [ 0.0003946000000000, -0.0000062900000000, -0.0487562900000000 ] - [ 0.0003931400000000, 0.0017448300000000, -0.0517887100000000 ] - [ 0.0003946000000000, 0.0000062900000000, -0.0487562900000000 ] - [ 0.0003931400000000, -0.0017448300000000, -0.0517887100000000 ] - [ -0.0003936900000000, 0.0000000000000000, -0.0497848800000000 ] - [ -0.0003911600000000, 0.0000000000000000, -0.0503846900000000 ] - [ -0.0003949100000000, 0.0003763600000000, -0.0514052700000000 ] - [ -0.0003936600000000, 0.0004155900000000, -0.0511223100000000 ] - [ -0.0003981500000000, 0.0000000000000000, -0.0484383900000000 ] - [ -0.0003917200000000, 0.0000000000000000, -0.0508736300000000 ] - [ -0.0003949100000000, -0.0003763600000000, -0.0514052700000000 ] - [ -0.0003936600000000, -0.0004155900000000, -0.0511223100000000 ] - [ 0.0005037200000000, 0.0000000000000000, -0.1333812800000000 ] - [ 0.0005011900000000, 0.0000000000000000, 0.0370737500000000 ] - [ 0.0004985000000000, 0.0021531700000000, 0.0410949900000000 ] - [ 0.0004986600000000, -0.0028306100000000, 0.0402062600000000 ] - [ 0.0004953500000000, 0.0000000000000000, 0.0354481000000000 ] - [ 0.0005007500000000, 0.0000000000000000, 0.0384422500000000 ] - [ 0.0004985000000000, -0.0021531700000000, 0.0410949900000000 ] - [ 0.0004986600000000, 0.0028306100000000, 0.0402062600000000 ] - [ 0.0122049600000000, 0.0000000000000000, -0.0470741400000000 ] - [ -0.0112163100000000, 0.0000000000000000, -0.0470728100000000 ] - [ 0.0003525000000000, -0.0003210700000000, -0.0387267400000000 ] - [ 0.0006303500000000, -0.0003236500000000, -0.0387265300000000 ] - [ -0.0006710300000000, 0.0000000000000000, -0.0400752100000000 ] - [ 0.0016608700000000, 0.0000000000000000, -0.0400747100000000 ] - [ 0.0003525000000000, 0.0003210700000000, -0.0387267400000000 ] - [ 0.0006303500000000, 0.0003236500000000, -0.0387265300000000 ] - [ -0.0008280100000000, -0.0007309900000000, -0.0375707100000000 ] - [ -0.0001702600000000, -0.0007291000000000, -0.0375703100000000 ] - [ -0.0008280100000000, 0.0007309900000000, -0.0375707100000000 ] - [ -0.0001702600000000, 0.0007291000000000, -0.0375703100000000 ] - [ -0.0006537400000000, 0.0001997700000000, -0.0393771000000000 ] - [ -0.0003399300000000, 0.0002040600000000, -0.0393783400000000 ] - [ -0.0006537400000000, -0.0001997700000000, -0.0393771000000000 ] - [ -0.0003399300000000, -0.0002040600000000, -0.0393783400000000 ] - [ -0.0004928700000000, 0.0006626600000000, 0.0398561100000000 ] - [ -0.0004972400000000, 0.0005205600000000, 0.0386843900000000 ] - [ -0.0004928700000000, -0.0006626600000000, 0.0398561100000000 ] - [ -0.0004972400000000, -0.0005205600000000, 0.0386843900000000 ] - [ -0.0004884700000000, 0.0004727900000000, 0.0374683700000000 ] - [ -0.0004937800000000, 0.0001467500000000, 0.0388752500000000 ] - [ -0.0004884700000000, -0.0004727900000000, 0.0374683700000000 ] - [ -0.0004937800000000, -0.0001467500000000, 0.0388752500000000 ] - [ -0.0002025900000000, -0.0008980000000000, -0.0091160700000000 ] - [ -0.0002809800000000, -0.0009002100000000, -0.0091156100000000 ] - [ -0.0002025900000000, 0.0008980000000000, -0.0091160700000000 ] - [ -0.0002809800000000, 0.0009002100000000, -0.0091156100000000 ] - [ -0.0006168000000000, 0.0001131200000000, -0.0086928900000000 ] - [ 0.0001299100000000, 0.0001108600000000, -0.0086912400000000 ] - [ -0.0006168000000000, -0.0001131200000000, -0.0086928900000000 ] - [ 0.0001299100000000, -0.0001108600000000, -0.0086912400000000 ] - [ 0.0002398500000000, 0.0000000000000000, 0.0176070800000000 ] - [ 0.0002430000000000, 0.0000000000000000, 0.0079084100000000 ] - [ 0.0002437400000000, -0.0003432400000000, 0.0084133300000000 ] - [ 0.0002430400000000, -0.0003331600000000, 0.0079338200000000 ] - [ 0.0002431400000000, 0.0000000000000000, 0.0070441500000000 ] - [ 0.0002431100000000, 0.0000000000000000, 0.0084944800000000 ] - [ 0.0002437400000000, 0.0003432400000000, 0.0084133300000000 ] - [ 0.0002430400000000, 0.0003331600000000, 0.0079338200000000 ] - [ -0.0002409300000000, -0.0011480800000000, 0.0132314900000000 ] - [ -0.0002436400000000, 0.0005424100000000, 0.0080995300000000 ] - [ -0.0002409300000000, 0.0011480800000000, 0.0132314900000000 ] - [ -0.0002436400000000, -0.0005424100000000, 0.0080995300000000 ] - [ -0.0002426400000000, 0.0000598500000000, 0.0076837300000000 ] - [ -0.0002433900000000, -0.0001422300000000, 0.0079800600000000 ] - [ -0.0002426400000000, -0.0000598500000000, 0.0076837300000000 ] - [ -0.0002433900000000, 0.0001422300000000, 0.0079800600000000 ] - [ 0.0002752000000000, 0.0000000000000000, -0.0077575600000000 ] - [ 0.0002115300000000, 0.0000000000000000, -0.0077579100000000 ] - [ 0.0003721700000000, -0.0001424000000000, -0.0083383100000000 ] - [ 0.0001146400000000, -0.0001422900000000, -0.0083409200000000 ] - [ -0.0000102200000000, 0.0000000000000000, -0.0086640400000000 ] - [ 0.0004969200000000, 0.0000000000000000, -0.0086626700000000 ] - [ 0.0003721700000000, 0.0001424000000000, -0.0083383100000000 ] - [ 0.0001146400000000, 0.0001422900000000, -0.0083409200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0006481200000000, 0.0000338400000000, 0.0006768700000000 ] - [ -0.0008579400000000, -0.0000471500000000, 0.0015150600000000 ] - [ -0.0006481200000000, -0.0000338400000000, 0.0006768700000000 ] - [ -0.0008579400000000, 0.0000471500000000, 0.0015150600000000 ] - [ -0.0000506900000000, 0.0004454600000000, -0.0001267200000000 ] - [ 0.0004471200000000, -0.0001054900000000, -0.0008648000000000 ] - [ -0.0000506900000000, -0.0004454600000000, -0.0001267200000000 ] - [ 0.0004471200000000, 0.0001054900000000, -0.0008648000000000 ] - [ -0.0654234500000000, 0.0000000000000000, -0.0618710700000000 ] - [ 0.0017524800000000, 0.0000000000000000, 0.0001734100000000 ] - [ -0.0002395400000000, -0.0013105000000000, 0.0012685700000000 ] - [ -0.0008822100000000, -0.0002833400000000, 0.0003808600000000 ] - [ 0.0027054900000000, 0.0000000000000000, -0.0035395000000000 ] - [ 0.0013347600000000, 0.0000000000000000, -0.0016659400000000 ] - [ -0.0002395400000000, 0.0013105000000000, 0.0012685700000000 ] - [ -0.0008822100000000, 0.0002833400000000, 0.0003808600000000 ] - [ 0.0006836800000000, -0.0000464300000000, 0.0010227300000000 ] - [ 0.0004701500000000, 0.0000315800000000, 0.0001891600000000 ] - [ 0.0006836800000000, 0.0000464300000000, 0.0010227300000000 ] - [ 0.0004701500000000, -0.0000315800000000, 0.0001891600000000 ] - [ -0.0006171400000000, -0.0001107500000000, -0.0013489000000000 ] - [ -0.0001261400000000, 0.0004515000000000, -0.0006151700000000 ] - [ -0.0006171400000000, 0.0001107500000000, -0.0013489000000000 ] - [ -0.0001261400000000, -0.0004515000000000, -0.0006151700000000 ] - [ 0.0656118400000000, 0.0000000000000000, -0.0613892000000000 ] - [ -0.0015782300000000, 0.0000000000000000, 0.0006598800000000 ] - [ 0.0004112000000000, -0.0013098300000000, 0.0017570800000000 ] - [ 0.0010592600000000, -0.0002850200000000, 0.0008678200000000 ] - [ -0.0025238100000000, 0.0000000000000000, -0.0030523500000000 ] - [ -0.0011640400000000, 0.0000000000000000, -0.0011721700000000 ] - [ 0.0004112000000000, 0.0013098300000000, 0.0017570800000000 ] - [ 0.0010592600000000, 0.0002850200000000, 0.0008678200000000 ] - [ 0.0001838300000000, 0.0006036800000000, 0.0498225900000000 ] - [ 0.0006033400000000, 0.0006019300000000, 0.0498257400000000 ] - [ 0.0001838300000000, -0.0006036800000000, 0.0498225900000000 ] - [ 0.0006033400000000, -0.0006019300000000, 0.0498257400000000 ] - [ 0.0000312700000000, 0.0000804700000000, 0.0509704100000000 ] - [ 0.0007595300000000, 0.0000851300000000, 0.0509722700000000 ] - [ 0.0000312700000000, -0.0000804700000000, 0.0509704100000000 ] - [ 0.0007595300000000, -0.0000851300000000, 0.0509722700000000 ] - [ -0.0003314900000000, 0.0000000000000000, 0.0483266700000000 ] - [ -0.0004572100000000, 0.0000000000000000, 0.0483239900000000 ] - [ -0.0007612400000000, 0.0007478800000000, 0.0523906500000000 ] - [ -0.0000268800000000, 0.0007461700000000, 0.0523918800000000 ] - [ -0.0005499200000000, 0.0000000000000000, 0.0493703100000000 ] - [ -0.0002360300000000, 0.0000000000000000, 0.0493650900000000 ] - [ -0.0007612400000000, -0.0007478800000000, 0.0523906500000000 ] - [ -0.0000268800000000, -0.0007461700000000, 0.0523918800000000 ] - [ 0.0003936400000000, -0.0228771100000000, -0.0707642100000000 ] - [ 0.0003958500000000, 0.0010422300000000, -0.0518417000000000 ] - [ 0.0003936400000000, 0.0228771100000000, -0.0707642100000000 ] - [ 0.0003958500000000, -0.0010422300000000, -0.0518417000000000 ] - [ 0.0003926200000000, 0.0000233200000000, -0.0528696600000000 ] - [ 0.0003957900000000, -0.0017204100000000, -0.0499079300000000 ] - [ 0.0003926200000000, -0.0000233200000000, -0.0528696600000000 ] - [ 0.0003957900000000, 0.0017204100000000, -0.0499079300000000 ] - [ -0.0003948000000000, 0.0000000000000000, -0.0519188700000000 ] - [ -0.0003961400000000, 0.0000000000000000, -0.0512616300000000 ] - [ -0.0003924900000000, -0.0003391100000000, -0.0502796100000000 ] - [ -0.0003945000000000, -0.0004115400000000, -0.0506068900000000 ] - [ -0.0003903600000000, 0.0000000000000000, -0.0533044900000000 ] - [ -0.0003955400000000, 0.0000000000000000, -0.0507599400000000 ] - [ -0.0003924900000000, 0.0003391100000000, -0.0502796100000000 ] - [ -0.0003945000000000, 0.0004115400000000, -0.0506068900000000 ] - [ 0.0004827300000000, 0.0000000000000000, 0.2082073400000000 ] - [ 0.0004931300000000, 0.0000000000000000, 0.0401649600000000 ] - [ 0.0004974200000000, -0.0022993900000000, 0.0360624400000000 ] - [ 0.0004958500000000, 0.0027818200000000, 0.0370450700000000 ] - [ 0.0004992500000000, 0.0000000000000000, 0.0417373500000000 ] - [ 0.0004942400000000, 0.0000000000000000, 0.0387884300000000 ] - [ 0.0004974200000000, 0.0022993900000000, 0.0360624400000000 ] - [ 0.0004958500000000, -0.0027818200000000, 0.0370450700000000 ] - [ -0.0112329400000000, 0.0000000000000000, -0.0302568200000000 ] - [ 0.0122158200000000, 0.0000000000000000, -0.0302617300000000 ] - [ 0.0006394000000000, 0.0002869100000000, -0.0385297700000000 ] - [ 0.0003490700000000, 0.0002898000000000, -0.0385301000000000 ] - [ 0.0016859000000000, 0.0000000000000000, -0.0371937600000000 ] - [ -0.0007041900000000, 0.0000000000000000, -0.0371968000000000 ] - [ 0.0006394000000000, -0.0002869100000000, -0.0385297700000000 ] - [ 0.0003490700000000, -0.0002898000000000, -0.0385301000000000 ] - [ -0.0001468300000000, 0.0007371100000000, -0.0396969500000000 ] - [ -0.0008443500000000, 0.0007341700000000, -0.0396981700000000 ] - [ -0.0001468300000000, -0.0007371100000000, -0.0396969500000000 ] - [ -0.0008443500000000, -0.0007341700000000, -0.0396981700000000 ] - [ -0.0003319600000000, -0.0001963200000000, -0.0379091000000000 ] - [ -0.0006637400000000, -0.0002020000000000, -0.0379078500000000 ] - [ -0.0003319600000000, 0.0001963200000000, -0.0379091000000000 ] - [ -0.0006637400000000, 0.0002020000000000, -0.0379078500000000 ] - [ -0.0004929800000000, -0.0006397500000000, 0.0374739300000000 ] - [ -0.0004890800000000, -0.0005234800000000, 0.0386244300000000 ] - [ -0.0004929800000000, 0.0006397500000000, 0.0374739300000000 ] - [ -0.0004890800000000, 0.0005234800000000, 0.0386244300000000 ] - [ -0.0004979900000000, -0.0004957100000000, 0.0398408100000000 ] - [ -0.0004916100000000, -0.0001497900000000, 0.0383928600000000 ] - [ -0.0004979900000000, 0.0004957100000000, 0.0398408100000000 ] - [ -0.0004916100000000, 0.0001497900000000, 0.0383928600000000 ] - [ -0.0003162800000000, 0.0008706700000000, -0.0076457600000000 ] - [ -0.0001732600000000, 0.0008724800000000, -0.0076491200000000 ] - [ -0.0003162800000000, -0.0008706700000000, -0.0076457600000000 ] - [ -0.0001732600000000, -0.0008724800000000, -0.0076491200000000 ] - [ 0.0001261600000000, -0.0001177300000000, -0.0080620300000000 ] - [ -0.0006124900000000, -0.0001161800000000, -0.0080625500000000 ] - [ 0.0001261600000000, 0.0001177300000000, -0.0080620300000000 ] - [ -0.0006124900000000, 0.0001161800000000, -0.0080625500000000 ] - [ 0.0002489500000000, 0.0000000000000000, -0.0010200700000000 ] - [ 0.0002416700000000, 0.0000000000000000, 0.0088766500000000 ] - [ 0.0002442100000000, 0.0003430000000000, 0.0083677900000000 ] - [ 0.0002424100000000, 0.0003302600000000, 0.0088436000000000 ] - [ 0.0002441500000000, 0.0000000000000000, 0.0097307300000000 ] - [ 0.0002430300000000, 0.0000000000000000, 0.0082675200000000 ] - [ 0.0002442100000000, -0.0003430000000000, 0.0083677900000000 ] - [ 0.0002424100000000, -0.0003302600000000, 0.0088436000000000 ] - [ -0.0002454600000000, 0.0011439300000000, 0.0035959500000000 ] - [ -0.0002427200000000, -0.0005531200000000, 0.0086744500000000 ] - [ -0.0002454600000000, -0.0011439300000000, 0.0035959500000000 ] - [ -0.0002427200000000, 0.0005531200000000, 0.0086744500000000 ] - [ -0.0002426100000000, -0.0000646500000000, 0.0090865900000000 ] - [ -0.0002444000000000, 0.0001443400000000, 0.0087771500000000 ] - [ -0.0002426100000000, 0.0000646500000000, 0.0090865900000000 ] - [ -0.0002444000000000, -0.0001443400000000, 0.0087771500000000 ] - [ 0.0002050100000000, 0.0000000000000000, -0.0090173700000000 ] - [ 0.0002815400000000, 0.0000000000000000, -0.0090133900000000 ] - [ 0.0001131200000000, 0.0001383700000000, -0.0084265000000000 ] - [ 0.0003734600000000, 0.0001387900000000, -0.0084236700000000 ] - [ 0.0005035400000000, 0.0000000000000000, -0.0081165500000000 ] - [ -0.0000168900000000, 0.0000000000000000, -0.0081199100000000 ] - [ 0.0001131200000000, -0.0001383700000000, -0.0084265000000000 ] - [ 0.0003734600000000, -0.0001387900000000, -0.0084236700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001378000000000, 0.0000000000000000, -0.0001352400000000 ] - [ 0.0000437300000000, 0.0000000000000000, 0.0002386300000000 ] - [ 0.0000090000000000, -0.0000459600000000, 0.0001414100000000 ] - [ -0.0002827500000000, 0.0000097000000000, 0.0004753800000000 ] - [ -0.0000594200000000, 0.0000000000000000, 0.0001372700000000 ] - [ -0.0002061800000000, 0.0000000000000000, 0.0004278000000000 ] - [ 0.0000090000000000, 0.0000459600000000, 0.0001414100000000 ] - [ -0.0002827500000000, -0.0000097000000000, 0.0004753800000000 ] - [ -0.0002004500000000, 0.0002631800000000, 0.0006952500000000 ] - [ 0.0027148800000000, -0.0045044800000000, -0.0047402200000000 ] - [ 0.0000050600000000, -0.0002421800000000, -0.0000532200000000 ] - [ 0.0003426100000000, 0.0000405200000000, -0.0005612800000000 ] - [ 0.0000050600000000, 0.0002421800000000, -0.0000532200000000 ] - [ 0.0003426100000000, -0.0000405200000000, -0.0005612800000000 ] - [ -0.0002004500000000, -0.0002631800000000, 0.0006952500000000 ] - [ 0.0027148800000000, 0.0045044800000000, -0.0047402200000000 ] - [ -0.0001319000000000, 0.0000000000000000, 0.0001403000000000 ] - [ 0.0000500900000000, 0.0000000000000000, -0.0002390700000000 ] - [ 0.0000149600000000, 0.0000432400000000, -0.0001407300000000 ] - [ -0.0002874700000000, -0.0000059300000000, -0.0004768800000000 ] - [ -0.0000653000000000, 0.0000000000000000, -0.0001329400000000 ] - [ -0.0002101000000000, 0.0000000000000000, -0.0004383400000000 ] - [ 0.0000149600000000, -0.0000432400000000, -0.0001407300000000 ] - [ -0.0002874700000000, 0.0000059300000000, -0.0004768800000000 ] - [ 0.0027791400000000, 0.0045914400000000, 0.0048314300000000 ] - [ -0.0002008400000000, -0.0002479800000000, -0.0006950900000000 ] - [ 0.0003404300000000, -0.0000236400000000, 0.0005618900000000 ] - [ 0.0000084300000000, 0.0002424400000000, 0.0000464600000000 ] - [ 0.0003404300000000, 0.0000236400000000, 0.0005618900000000 ] - [ 0.0000084300000000, -0.0002424400000000, 0.0000464600000000 ] - [ 0.0027791400000000, -0.0045914400000000, 0.0048314300000000 ] - [ -0.0002008400000000, 0.0002479800000000, -0.0006950900000000 ] - [ 0.0002897400000000, 0.0000000000000000, 0.0508288500000000 ] - [ 0.0002171800000000, 0.0000000000000000, 0.0508499600000000 ] - [ 0.0005658500000000, -0.0000021000000000, 0.0508918300000000 ] - [ 0.0000165200000000, 0.0000006000000000, 0.0508637500000000 ] - [ 0.0005036600000000, 0.0000000000000000, 0.0508325300000000 ] - [ 0.0003432900000000, 0.0000000000000000, 0.0508532500000000 ] - [ 0.0005658500000000, 0.0000021000000000, 0.0508918300000000 ] - [ 0.0000165200000000, -0.0000006000000000, 0.0508637500000000 ] - [ 0.0001996800000000, 0.0000010700000000, 0.0508446500000000 ] - [ -0.0005228900000000, 0.0000001300000000, 0.0508562100000000 ] - [ -0.0003704600000000, 0.0000047400000000, 0.0508554100000000 ] - [ -0.0004005700000000, -0.0000001300000000, 0.0508533400000000 ] - [ -0.0003704600000000, -0.0000047400000000, 0.0508554100000000 ] - [ -0.0004005700000000, 0.0000001300000000, 0.0508533400000000 ] - [ 0.0001996800000000, -0.0000010700000000, 0.0508446500000000 ] - [ -0.0005228900000000, -0.0000001300000000, 0.0508562100000000 ] - [ 0.0052838500000000, 0.0000000000000000, -0.0541180400000000 ] - [ 0.0048628400000000, 0.0000000000000000, -0.0476342300000000 ] - [ 0.0004884200000000, 0.0000522400000000, -0.0506813800000000 ] - [ 0.0004914700000000, -0.0000507700000000, -0.0510452700000000 ] - [ 0.0003734000000000, 0.0000000000000000, -0.0509278500000000 ] - [ 0.0003803300000000, 0.0000000000000000, -0.0507827600000000 ] - [ 0.0004884200000000, -0.0000522400000000, -0.0506813800000000 ] - [ 0.0004914700000000, 0.0000507700000000, -0.0510452700000000 ] - [ -0.0004035000000000, -0.0000801300000000, -0.0510328300000000 ] - [ -0.0004060200000000, 0.0000760900000000, -0.0506803900000000 ] - [ -0.0004216900000000, 0.0000614100000000, -0.0508365200000000 ] - [ -0.0004251400000000, -0.0000606500000000, -0.0508701300000000 ] - [ -0.0004216900000000, -0.0000614100000000, -0.0508365200000000 ] - [ -0.0004251400000000, 0.0000606500000000, -0.0508701300000000 ] - [ -0.0004035000000000, 0.0000801300000000, -0.0510328300000000 ] - [ -0.0004060200000000, -0.0000760900000000, -0.0506803900000000 ] - [ 0.0029636500000000, 0.0016553900000000, 0.0387104000000000 ] - [ 0.0028964900000000, -0.0016085800000000, 0.0385977600000000 ] - [ 0.0005227500000000, 0.0000895900000000, 0.0382724300000000 ] - [ 0.0005187200000000, -0.0000985000000000, 0.0390106900000000 ] - [ 0.0005227500000000, -0.0000895900000000, 0.0382724300000000 ] - [ 0.0005187200000000, 0.0000985000000000, 0.0390106900000000 ] - [ 0.0029636500000000, -0.0016553900000000, 0.0387104000000000 ] - [ 0.0028964900000000, 0.0016085800000000, 0.0385977600000000 ] - [ -0.0000318700000000, -0.0000061500000000, -0.0386747400000000 ] - [ 0.0003728300000000, -0.0000079400000000, -0.0386388300000000 ] - [ -0.0001538800000000, -0.0000006300000000, -0.0386440700000000 ] - [ 0.0007531900000000, 0.0000010700000000, -0.0386390000000000 ] - [ -0.0001538800000000, 0.0000006300000000, -0.0386440700000000 ] - [ 0.0007531900000000, -0.0000010700000000, -0.0386390000000000 ] - [ -0.0000318700000000, 0.0000061500000000, -0.0386747400000000 ] - [ 0.0003728300000000, 0.0000079400000000, -0.0386388300000000 ] - [ 0.0008346700000000, 0.0000000000000000, -0.0386237400000000 ] - [ -0.0004654400000000, 0.0000000000000000, -0.0386449100000000 ] - [ 0.0000795500000000, -0.0000039300000000, -0.0386370200000000 ] - [ -0.0004248000000000, -0.0000004200000000, -0.0386413600000000 ] - [ -0.0005440500000000, 0.0000000000000000, -0.0386448800000000 ] - [ -0.0003988500000000, 0.0000000000000000, -0.0386377200000000 ] - [ 0.0000795500000000, 0.0000039300000000, -0.0386370200000000 ] - [ -0.0004248000000000, 0.0000004200000000, -0.0386413600000000 ] - [ -0.0011948100000000, 0.0000000000000000, 0.0386750600000000 ] - [ -0.0011915500000000, 0.0000000000000000, 0.0386058900000000 ] - [ -0.0004023900000000, 0.0000241000000000, 0.0387740200000000 ] - [ -0.0004009700000000, -0.0000223300000000, 0.0385129200000000 ] - [ -0.0005023200000000, 0.0000000000000000, 0.0383856200000000 ] - [ -0.0004968500000000, 0.0000000000000000, 0.0388977900000000 ] - [ -0.0004023900000000, -0.0000241000000000, 0.0387740200000000 ] - [ -0.0004009700000000, 0.0000223300000000, 0.0385129200000000 ] - [ -0.0323202500000000, 0.0000000000000000, -0.0085024200000000 ] - [ 0.0019520700000000, 0.0000000000000000, -0.0083932200000000 ] - [ -0.0011001100000000, -0.0000237000000000, -0.0083842400000000 ] - [ -0.0003221600000000, 0.0000000900000000, -0.0083899000000000 ] - [ -0.0001601200000000, 0.0000000000000000, -0.0083858300000000 ] - [ -0.0002432100000000, 0.0000000000000000, -0.0083876700000000 ] - [ -0.0011001100000000, 0.0000237000000000, -0.0083842400000000 ] - [ -0.0003221600000000, -0.0000000900000000, -0.0083899000000000 ] - [ 0.0006380200000000, 0.0006442400000000, 0.0076948100000000 ] - [ 0.0006291500000000, -0.0006370000000000, 0.0090635800000000 ] - [ 0.0003294900000000, 0.0000755500000000, 0.0083652700000000 ] - [ 0.0003270700000000, -0.0000737900000000, 0.0084053100000000 ] - [ 0.0003294900000000, -0.0000755500000000, 0.0083652700000000 ] - [ 0.0003270700000000, 0.0000737900000000, 0.0084053100000000 ] - [ 0.0006380200000000, -0.0006442400000000, 0.0076948100000000 ] - [ 0.0006291500000000, 0.0006370000000000, 0.0090635800000000 ] - [ 0.0001149700000000, 0.0000000000000000, 0.0089773100000000 ] - [ 0.0001130400000000, 0.0000000000000000, 0.0078036900000000 ] - [ -0.0001429600000000, 0.0001265200000000, 0.0084635200000000 ] - [ -0.0001406000000000, -0.0001255700000000, 0.0083105800000000 ] - [ -0.0003301300000000, 0.0000000000000000, 0.0084518000000000 ] - [ -0.0003313200000000, 0.0000000000000000, 0.0083250400000000 ] - [ -0.0001429600000000, -0.0001265200000000, 0.0084635200000000 ] - [ -0.0001406000000000, 0.0001255700000000, 0.0083105800000000 ] - [ 0.0003251500000000, 0.0000009200000000, -0.0083863500000000 ] - [ 0.0000470800000000, 0.0000015800000000, -0.0083810500000000 ] - [ 0.0002763900000000, 0.0000007600000000, -0.0083873200000000 ] - [ 0.0001988900000000, -0.0000000800000000, -0.0083814500000000 ] - [ 0.0002763900000000, -0.0000007600000000, -0.0083873200000000 ] - [ 0.0001988900000000, 0.0000000800000000, -0.0083814500000000 ] - [ 0.0003251500000000, -0.0000009200000000, -0.0083863500000000 ] - [ 0.0000470800000000, -0.0000015800000000, -0.0083810500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000405600000000, 0.0000000000000000, 0.0006237100000000 ] - [ -0.0002285300000000, 0.0000000000000000, 0.0002488700000000 ] - [ -0.0001881200000000, 0.0000414700000000, 0.0003457000000000 ] - [ 0.0001081900000000, -0.0000061500000000, 0.0000078500000000 ] - [ -0.0001047100000000, 0.0000000000000000, 0.0003543600000000 ] - [ 0.0000287400000000, 0.0000000000000000, 0.0000452600000000 ] - [ -0.0001881200000000, -0.0000414700000000, 0.0003457000000000 ] - [ 0.0001081900000000, 0.0000061500000000, 0.0000078500000000 ] - [ 0.0003772100000000, -0.0002466300000000, -0.0011802300000000 ] - [ -0.0026061900000000, 0.0045898200000000, 0.0043394000000000 ] - [ 0.0001698300000000, 0.0002402500000000, -0.0004389800000000 ] - [ -0.0001674700000000, -0.0000280100000000, 0.0000748200000000 ] - [ 0.0001698300000000, -0.0002402500000000, -0.0004389800000000 ] - [ -0.0001674700000000, 0.0000280100000000, 0.0000748200000000 ] - [ 0.0003772100000000, 0.0002466300000000, -0.0011802300000000 ] - [ -0.0026061900000000, -0.0045898200000000, 0.0043394000000000 ] - [ -0.0000315200000000, 0.0000000000000000, -0.0006272900000000 ] - [ -0.0002206700000000, 0.0000000000000000, -0.0002463400000000 ] - [ -0.0001804400000000, -0.0000475700000000, -0.0003469800000000 ] - [ 0.0001089200000000, 0.0000094300000000, -0.0000133300000000 ] - [ -0.0001106800000000, 0.0000000000000000, -0.0003528100000000 ] - [ 0.0000297900000000, 0.0000000000000000, -0.0000597600000000 ] - [ -0.0001804400000000, 0.0000475700000000, -0.0003469800000000 ] - [ 0.0001089200000000, -0.0000094300000000, -0.0000133300000000 ] - [ -0.0025423100000000, -0.0045062700000000, -0.0042571500000000 ] - [ 0.0003760400000000, 0.0002642600000000, 0.0011830400000000 ] - [ -0.0001681200000000, 0.0000363800000000, -0.0000756100000000 ] - [ 0.0001670800000000, -0.0002438800000000, 0.0004366300000000 ] - [ -0.0001681200000000, -0.0000363800000000, -0.0000756100000000 ] - [ 0.0001670800000000, 0.0002438800000000, 0.0004366300000000 ] - [ -0.0025423100000000, 0.0045062700000000, -0.0042571500000000 ] - [ 0.0003760400000000, -0.0002642600000000, 0.0011830400000000 ] - [ 0.0004987800000000, 0.0000000000000000, 0.0508339000000000 ] - [ 0.0005710600000000, 0.0000000000000000, 0.0508536100000000 ] - [ 0.0002222600000000, -0.0000036400000000, 0.0508845400000000 ] - [ 0.0007718400000000, -0.0000004800000000, 0.0508550200000000 ] - [ 0.0002852000000000, 0.0000000000000000, 0.0508400100000000 ] - [ 0.0004444500000000, 0.0000000000000000, 0.0508526800000000 ] - [ 0.0002222600000000, 0.0000036400000000, 0.0508845400000000 ] - [ 0.0007718400000000, 0.0000004800000000, 0.0508550200000000 ] - [ -0.0009875100000000, -0.0000002600000000, 0.0508514100000000 ] - [ -0.0002650200000000, -0.0000024900000000, 0.0508587100000000 ] - [ -0.0004169800000000, 0.0000039000000000, 0.0508577200000000 ] - [ -0.0003878400000000, -0.0000028500000000, 0.0508562500000000 ] - [ -0.0004169800000000, -0.0000039000000000, 0.0508577200000000 ] - [ -0.0003878400000000, 0.0000028500000000, 0.0508562500000000 ] - [ -0.0009875100000000, 0.0000002600000000, 0.0508514100000000 ] - [ -0.0002650200000000, 0.0000024900000000, 0.0508587100000000 ] - [ -0.0040949500000000, 0.0000000000000000, -0.0476346000000000 ] - [ -0.0044754700000000, 0.0000000000000000, -0.0541202200000000 ] - [ 0.0002963100000000, -0.0000518200000000, -0.0510378200000000 ] - [ 0.0002994200000000, 0.0000488400000000, -0.0506727500000000 ] - [ 0.0004073200000000, 0.0000000000000000, -0.0507879500000000 ] - [ 0.0004146200000000, 0.0000000000000000, -0.0509357600000000 ] - [ 0.0002963100000000, 0.0000518200000000, -0.0510378200000000 ] - [ 0.0002994200000000, -0.0000488400000000, -0.0506727500000000 ] - [ -0.0003832500000000, 0.0000742200000000, -0.0506809100000000 ] - [ -0.0003837200000000, -0.0000813300000000, -0.0510345200000000 ] - [ -0.0003635300000000, -0.0000606900000000, -0.0508694600000000 ] - [ -0.0003659800000000, 0.0000578100000000, -0.0508378000000000 ] - [ -0.0003635300000000, 0.0000606900000000, -0.0508694600000000 ] - [ -0.0003659800000000, -0.0000578100000000, -0.0508378000000000 ] - [ -0.0003832500000000, -0.0000742200000000, -0.0506809100000000 ] - [ -0.0003837200000000, 0.0000813300000000, -0.0510345200000000 ] - [ -0.0019062400000000, -0.0016134100000000, 0.0385933400000000 ] - [ -0.0019641100000000, 0.0016504300000000, 0.0387077900000000 ] - [ 0.0004758100000000, -0.0000970500000000, 0.0390118100000000 ] - [ 0.0004723700000000, 0.0000902400000000, 0.0382709500000000 ] - [ 0.0004758100000000, 0.0000970500000000, 0.0390118100000000 ] - [ 0.0004723700000000, -0.0000902400000000, 0.0382709500000000 ] - [ -0.0019062400000000, 0.0016134100000000, 0.0385933400000000 ] - [ -0.0019641100000000, -0.0016504300000000, 0.0387077900000000 ] - [ 0.0010191700000000, -0.0000082800000000, -0.0386726000000000 ] - [ 0.0006121100000000, -0.0000087900000000, -0.0386395800000000 ] - [ 0.0011396300000000, 0.0000012600000000, -0.0386437500000000 ] - [ 0.0002328400000000, 0.0000030100000000, -0.0386387100000000 ] - [ 0.0011396300000000, -0.0000012600000000, -0.0386437500000000 ] - [ 0.0002328400000000, -0.0000030100000000, -0.0386387100000000 ] - [ 0.0010191700000000, 0.0000082800000000, -0.0386726000000000 ] - [ 0.0006121100000000, 0.0000087900000000, -0.0386395800000000 ] - [ -0.0018287000000000, 0.0000000000000000, -0.0386160500000000 ] - [ -0.0005304500000000, 0.0000000000000000, -0.0386475800000000 ] - [ -0.0010750100000000, -0.0000025900000000, -0.0386360300000000 ] - [ -0.0005698700000000, -0.0000020400000000, -0.0386442300000000 ] - [ -0.0004507900000000, 0.0000000000000000, -0.0386454900000000 ] - [ -0.0005962300000000, 0.0000000000000000, -0.0386353900000000 ] - [ -0.0010750100000000, 0.0000025900000000, -0.0386360300000000 ] - [ -0.0005698700000000, 0.0000020400000000, -0.0386442300000000 ] - [ 0.0002036600000000, 0.0000000000000000, 0.0386064400000000 ] - [ 0.0002102100000000, 0.0000000000000000, 0.0386759300000000 ] - [ -0.0005844400000000, -0.0000208800000000, 0.0385151500000000 ] - [ -0.0005838400000000, 0.0000234400000000, 0.0387742600000000 ] - [ -0.0004883700000000, 0.0000000000000000, 0.0389012900000000 ] - [ -0.0004836200000000, 0.0000000000000000, 0.0383857600000000 ] - [ -0.0005844400000000, 0.0000208800000000, 0.0385151500000000 ] - [ -0.0005838400000000, -0.0000234400000000, 0.0387742600000000 ] - [ 0.0318286500000000, 0.0000000000000000, -0.0085008500000000 ] - [ -0.0024340900000000, 0.0000000000000000, -0.0083872700000000 ] - [ 0.0006108300000000, -0.0000229000000000, -0.0083840500000000 ] - [ -0.0001616000000000, -0.0000016500000000, -0.0083836100000000 ] - [ -0.0003294600000000, 0.0000000000000000, -0.0083874800000000 ] - [ -0.0002404300000000, 0.0000000000000000, -0.0083810900000000 ] - [ 0.0006108300000000, 0.0000229000000000, -0.0083840500000000 ] - [ -0.0001616000000000, 0.0000016500000000, -0.0083836100000000 ] - [ -0.0001420400000000, -0.0006368600000000, 0.0090590500000000 ] - [ -0.0001520000000000, 0.0006443500000000, 0.0077009900000000 ] - [ 0.0001562900000000, -0.0000728100000000, 0.0084015200000000 ] - [ 0.0001604200000000, 0.0000739400000000, 0.0083716900000000 ] - [ 0.0001562900000000, 0.0000728100000000, 0.0084015200000000 ] - [ 0.0001604200000000, -0.0000739400000000, 0.0083716900000000 ] - [ -0.0001420400000000, 0.0006368600000000, 0.0090590500000000 ] - [ -0.0001520000000000, -0.0006443500000000, 0.0077009900000000 ] - [ -0.0006004000000000, 0.0000000000000000, 0.0078094300000000 ] - [ -0.0006011300000000, 0.0000000000000000, 0.0089724300000000 ] - [ -0.0003459000000000, -0.0001269700000000, 0.0083144300000000 ] - [ -0.0003439600000000, 0.0001238700000000, 0.0084597100000000 ] - [ -0.0001549000000000, 0.0000000000000000, 0.0083314000000000 ] - [ -0.0001570800000000, 0.0000000000000000, 0.0084453300000000 ] - [ -0.0003459000000000, 0.0001269700000000, 0.0083144300000000 ] - [ -0.0003439600000000, -0.0001238700000000, 0.0084597100000000 ] - [ 0.0001641600000000, -0.0000000700000000, -0.0083892000000000 ] - [ 0.0004371100000000, 0.0000001600000000, -0.0083871600000000 ] - [ 0.0002146700000000, 0.0000006100000000, -0.0083868500000000 ] - [ 0.0002831200000000, -0.0000010700000000, -0.0083877200000000 ] - [ 0.0002146700000000, -0.0000006100000000, -0.0083868500000000 ] - [ 0.0002831200000000, 0.0000010700000000, -0.0083877200000000 ] - [ 0.0001641600000000, 0.0000000700000000, -0.0083892000000000 ] - [ 0.0004371100000000, -0.0000001600000000, -0.0083871600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000316000000000, -0.0003056200000000, 0.0003122500000000 ] - [ 0.0001522800000000, 0.0000729300000000, 0.0003430400000000 ] - [ -0.0002829600000000, -0.0000695300000000, 0.0003692700000000 ] - [ 0.0001016500000000, 0.0001942400000000, 0.0003214200000000 ] - [ -0.0003188100000000, -0.0000842900000000, 0.0001201000000000 ] - [ -0.0000414400000000, 0.0003525400000000, 0.0002356000000000 ] - [ -0.0000320600000000, -0.0000597300000000, 0.0000986100000000 ] - [ -0.0000700400000000, 0.0001687800000000, 0.0002245200000000 ] - [ -0.0002188000000000, -0.0000623200000000, 0.0002938100000000 ] - [ -0.0050652300000000, 0.0052606600000000, 0.0052342700000000 ] - [ 0.0000773900000000, 0.0000619800000000, -0.0004011900000000 ] - [ 0.0008050200000000, -0.0000009000000000, -0.0006079200000000 ] - [ -0.0000428200000000, 0.0000567900000000, -0.0001118900000000 ] - [ -0.0006146600000000, -0.0000103500000000, 0.0000885300000000 ] - [ 0.0002603100000000, -0.0000715800000000, -0.0008353400000000 ] - [ 0.0051986600000000, 0.0051640400000000, -0.0055299800000000 ] - [ -0.0001783300000000, -0.0003183600000000, -0.0001970700000000 ] - [ -0.0002912800000000, 0.0000847000000000, -0.0001224000000000 ] - [ 0.0000933600000000, -0.0000546200000000, -0.0001437000000000 ] - [ -0.0002598300000000, 0.0001799300000000, -0.0001386600000000 ] - [ 0.0000030900000000, -0.0000850200000000, -0.0002965000000000 ] - [ 0.0000089900000000, 0.0003520400000000, -0.0003214500000000 ] - [ -0.0002270200000000, -0.0000632000000000, -0.0003509900000000 ] - [ -0.0000209600000000, 0.0001721900000000, -0.0003011600000000 ] - [ 0.0052831000000000, 0.0052589500000000, 0.0056873300000000 ] - [ 0.0003550000000000, -0.0000574500000000, 0.0008191800000000 ] - [ -0.0006295700000000, 0.0000078500000000, -0.0001282000000000 ] - [ 0.0000937100000000, 0.0000527400000000, 0.0000913700000000 ] - [ 0.0008099600000000, -0.0000137200000000, 0.0005789900000000 ] - [ 0.0001981800000000, 0.0000595400000000, 0.0003725200000000 ] - [ -0.0050590800000000, 0.0051655400000000, -0.0050292600000000 ] - [ -0.0000559000000000, -0.0000699300000000, -0.0003656000000000 ] - [ 0.0003895700000000, 0.0001550100000000, 0.0508430100000000 ] - [ 0.0003991100000000, 0.0001040800000000, 0.0508588500000000 ] - [ 0.0003885700000000, -0.0001681300000000, 0.0510288800000000 ] - [ 0.0003997900000000, 0.0002110800000000, 0.0509530800000000 ] - [ 0.0003964800000000, 0.0000786400000000, 0.0508315300000000 ] - [ 0.0003917000000000, -0.0001978300000000, 0.0508433500000000 ] - [ 0.0003936600000000, -0.0001311000000000, 0.0507211600000000 ] - [ 0.0003940800000000, 0.0002040100000000, 0.0507562000000000 ] - [ -0.0004134900000000, 0.0067516900000000, 0.0459982700000000 ] - [ -0.0003744100000000, 0.0000725000000000, 0.0511774100000000 ] - [ -0.0004099000000000, -0.0004150900000000, 0.0500207700000000 ] - [ -0.0003770100000000, -0.0000402500000000, 0.0510304900000000 ] - [ -0.0004126800000000, -0.0003714300000000, 0.0517426900000000 ] - [ -0.0003756900000000, -0.0000081100000000, 0.0507168600000000 ] - [ -0.0004090000000000, 0.0066293300000000, 0.0554507900000000 ] - [ -0.0003795200000000, 0.0001285500000000, 0.0505109800000000 ] - [ 0.0003685200000000, 0.0017322100000000, -0.0508354200000000 ] - [ 0.0004192700000000, 0.0016988500000000, -0.0508495200000000 ] - [ 0.0001546900000000, 0.0000873300000000, -0.0506305500000000 ] - [ 0.0006330400000000, 0.0001043900000000, -0.0506410700000000 ] - [ 0.0003706800000000, 0.0001972200000000, -0.0508485200000000 ] - [ 0.0004172700000000, 0.0001949800000000, -0.0508527100000000 ] - [ 0.0005893000000000, 0.0000682200000000, -0.0510953900000000 ] - [ 0.0001990000000000, 0.0000849500000000, -0.0510949500000000 ] - [ -0.0002295300000000, 0.0000937900000000, -0.0503886000000000 ] - [ -0.0005582100000000, 0.0000873100000000, -0.0503876700000000 ] - [ -0.0003331800000000, 0.0001605300000000, -0.0515128600000000 ] - [ -0.0004546000000000, 0.0002168500000000, -0.0515123600000000 ] - [ -0.0003947400000000, 0.0001742600000000, -0.0501812100000000 ] - [ -0.0003938100000000, 0.0001464900000000, -0.0501651500000000 ] - [ -0.0004957400000000, 0.0000461200000000, -0.0513692100000000 ] - [ -0.0002926100000000, 0.0000234800000000, -0.0513675900000000 ] - [ 0.0019088900000000, 0.0005170900000000, 0.0377602400000000 ] - [ -0.0009142400000000, 0.0005083100000000, 0.0377517700000000 ] - [ 0.0006110900000000, -0.0003516200000000, 0.0385266000000000 ] - [ 0.0003832600000000, -0.0003403200000000, 0.0385247400000000 ] - [ 0.0004232400000000, -0.0003419200000000, 0.0387647000000000 ] - [ 0.0005697200000000, -0.0003366100000000, 0.0387530000000000 ] - [ -0.0008828300000000, 0.0005102500000000, 0.0395419900000000 ] - [ 0.0018752200000000, 0.0004987400000000, 0.0395401000000000 ] - [ 0.0004904000000000, 0.0012597900000000, -0.0375049800000000 ] - [ 0.0004929200000000, -0.0001608800000000, -0.0391700200000000 ] - [ 0.0004915700000000, 0.0000857500000000, -0.0385921300000000 ] - [ 0.0004946600000000, -0.0002446600000000, -0.0387786000000000 ] - [ 0.0004940200000000, 0.0001244100000000, -0.0387008900000000 ] - [ 0.0004945900000000, -0.0002564800000000, -0.0384793700000000 ] - [ 0.0004869300000000, 0.0012534500000000, -0.0398032600000000 ] - [ 0.0005034700000000, -0.0001665000000000, -0.0380803700000000 ] - [ -0.0004816100000000, -0.0017083600000000, -0.0386044600000000 ] - [ -0.0005115500000000, -0.0001124900000000, -0.0386448000000000 ] - [ -0.0004802300000000, 0.0017533000000000, -0.0389551700000000 ] - [ -0.0005162800000000, -0.0001255000000000, -0.0389838000000000 ] - [ -0.0005035200000000, 0.0000384500000000, -0.0386437400000000 ] - [ -0.0004925300000000, -0.0002457200000000, -0.0386735200000000 ] - [ -0.0004921500000000, 0.0017900000000000, -0.0383019500000000 ] - [ -0.0005041300000000, -0.0000627500000000, -0.0383510500000000 ] - [ -0.0005128300000000, 0.0002290000000000, 0.0386653500000000 ] - [ -0.0004759200000000, 0.0002012700000000, 0.0386781000000000 ] - [ -0.0007391500000000, -0.0004151800000000, 0.0387878300000000 ] - [ -0.0002467000000000, -0.0003789700000000, 0.0387927200000000 ] - [ -0.0005106500000000, -0.0003157100000000, 0.0386104500000000 ] - [ -0.0004744300000000, -0.0003003900000000, 0.0386311000000000 ] - [ -0.0002792300000000, -0.0004266900000000, 0.0384921200000000 ] - [ -0.0007061100000000, -0.0004517600000000, 0.0384994900000000 ] - [ -0.0002467800000000, -0.0588783800000000, -0.0084176600000000 ] - [ -0.0002396300000000, -0.0003408400000000, -0.0085734700000000 ] - [ -0.0002353800000000, 0.0090420200000000, -0.0086079000000000 ] - [ -0.0002501600000000, 0.0001964600000000, -0.0087248000000000 ] - [ -0.0002413000000000, 0.0000960100000000, -0.0082480900000000 ] - [ -0.0002452000000000, -0.0001639200000000, -0.0084290800000000 ] - [ -0.0002545700000000, 0.0089432100000000, -0.0079858900000000 ] - [ -0.0002334000000000, 0.0001961000000000, -0.0082540900000000 ] - [ 0.0009652800000000, -0.0000027200000000, 0.0081886200000000 ] - [ -0.0004796100000000, -0.0000071400000000, 0.0081539700000000 ] - [ 0.0003902100000000, 0.0000132300000000, 0.0084438600000000 ] - [ 0.0000946500000000, 0.0000502500000000, 0.0083870500000000 ] - [ 0.0002407700000000, 0.0000576000000000, 0.0084212400000000 ] - [ 0.0002463200000000, 0.0000411000000000, 0.0083111500000000 ] - [ -0.0003177800000000, 0.0000230700000000, 0.0086660600000000 ] - [ 0.0008048800000000, 0.0000082300000000, 0.0086646200000000 ] - [ -0.0003083200000000, -0.0003164600000000, 0.0082789900000000 ] - [ -0.0001783400000000, -0.0003359900000000, 0.0083161800000000 ] - [ -0.0001594300000000, 0.0001717300000000, 0.0084233900000000 ] - [ -0.0003267400000000, 0.0001877800000000, 0.0084674400000000 ] - [ -0.0002648200000000, -0.0002000500000000, 0.0083236000000000 ] - [ -0.0002214300000000, -0.0001988700000000, 0.0084844900000000 ] - [ -0.0004130900000000, 0.0001621700000000, 0.0082384900000000 ] - [ -0.0000733100000000, 0.0001650100000000, 0.0083242900000000 ] - [ 0.0002367500000000, -0.0001696400000000, -0.0086803600000000 ] - [ 0.0002511000000000, -0.0000420200000000, -0.0082164000000000 ] - [ 0.0001933800000000, -0.0000074800000000, -0.0084639100000000 ] - [ 0.0002933200000000, 0.0000521300000000, -0.0084368700000000 ] - [ 0.0001693900000000, -0.0000072200000000, -0.0084578400000000 ] - [ 0.0003188900000000, 0.0000313100000000, -0.0081703100000000 ] - [ 0.0002117500000000, -0.0001951900000000, -0.0082553900000000 ] - [ 0.0002758000000000, -0.0000575500000000, -0.0082845800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000640500000000, -0.0000000000000000, 0.0001441300000000 ] - [ -0.0000378400000000, -0.0000000000000000, 0.0001550100000000 ] - [ 0.0000189200000000, -0.0002213900000000, 0.0003769700000000 ] - [ -0.0001128300000000, 0.0001989600000000, 0.0002157500000000 ] - [ -0.0006369100000000, -0.0000000000000000, 0.0009204600000000 ] - [ -0.0002282200000000, -0.0000000000000000, 0.0004323000000000 ] - [ 0.0000189200000000, 0.0002213900000000, 0.0003769700000000 ] - [ -0.0001128300000000, -0.0001989600000000, 0.0002157500000000 ] - [ -0.0004304400000000, 0.0004098500000000, 0.0000052700000000 ] - [ -0.0030626700000000, 0.0043914100000000, 0.0040973200000000 ] - [ -0.0001937500000000, -0.0002569900000000, 0.0003337600000000 ] - [ -0.0001357100000000, -0.0000117000000000, 0.0003192300000000 ] - [ -0.0001937500000000, 0.0002569900000000, 0.0003337600000000 ] - [ -0.0001357100000000, 0.0000117000000000, 0.0003192300000000 ] - [ -0.0004304400000000, -0.0004098500000000, 0.0000052700000000 ] - [ -0.0030626700000000, -0.0043914100000000, 0.0040973200000000 ] - [ -0.0002416900000000, -0.0000000000000000, -0.0003365400000000 ] - [ -0.0001295000000000, -0.0000000000000000, -0.0003354500000000 ] - [ -0.0001943900000000, -0.0002234800000000, -0.0001097000000000 ] - [ -0.0000623600000000, 0.0001997400000000, -0.0002722300000000 ] - [ 0.0004566600000000, -0.0000000000000000, 0.0004374900000000 ] - [ 0.0000602800000000, -0.0000000000000000, -0.0000584800000000 ] - [ -0.0001943900000000, 0.0002234800000000, -0.0001097000000000 ] - [ -0.0000623600000000, -0.0001997400000000, -0.0002722300000000 ] - [ 0.0032436700000000, 0.0043915900000000, 0.0045867400000000 ] - [ 0.0005989700000000, 0.0004135100000000, 0.0004920800000000 ] - [ 0.0003097000000000, -0.0000128500000000, 0.0008068000000000 ] - [ 0.0003696900000000, -0.0002553500000000, 0.0008202400000000 ] - [ 0.0003097000000000, 0.0000128500000000, 0.0008068000000000 ] - [ 0.0003696900000000, 0.0002553500000000, 0.0008202400000000 ] - [ 0.0032436700000000, -0.0043915900000000, 0.0045867400000000 ] - [ 0.0005989700000000, -0.0004135100000000, 0.0004920800000000 ] - [ 0.0003959700000000, -0.0000000000000000, 0.0488538200000000 ] - [ 0.0003914400000000, -0.0000000000000000, 0.0510391300000000 ] - [ 0.0003950200000000, -0.0001819800000000, 0.0514177700000000 ] - [ 0.0003939000000000, -0.0002440400000000, 0.0507009300000000 ] - [ 0.0003932300000000, -0.0000000000000000, 0.0508049900000000 ] - [ 0.0003951600000000, -0.0000000000000000, 0.0510538700000000 ] - [ 0.0003950200000000, 0.0001819800000000, 0.0514177700000000 ] - [ 0.0003939000000000, 0.0002440400000000, 0.0507009300000000 ] - [ -0.0003942800000000, -0.0052141700000000, 0.0560128000000000 ] - [ -0.0003939600000000, -0.0003200900000000, 0.0515822200000000 ] - [ -0.0003951700000000, 0.0002361300000000, 0.0520232100000000 ] - [ -0.0003934300000000, -0.0002870100000000, 0.0508054400000000 ] - [ -0.0003951700000000, -0.0002361300000000, 0.0520232100000000 ] - [ -0.0003934300000000, 0.0002870100000000, 0.0508054400000000 ] - [ -0.0003942800000000, 0.0052141700000000, 0.0560128000000000 ] - [ -0.0003939600000000, 0.0003200900000000, 0.0515822200000000 ] - [ -0.0025129000000000, -0.0000000000000000, -0.0495167600000000 ] - [ 0.0032970900000000, -0.0000000000000000, -0.0495193000000000 ] - [ 0.0002815000000000, 0.0002007400000000, -0.0506823800000000 ] - [ 0.0005066000000000, 0.0002034800000000, -0.0506822300000000 ] - [ 0.0003349000000000, -0.0000000000000000, -0.0516613200000000 ] - [ 0.0004533000000000, -0.0000000000000000, -0.0516612400000000 ] - [ 0.0002815000000000, -0.0002007400000000, -0.0506823800000000 ] - [ 0.0005066000000000, -0.0002034800000000, -0.0506822300000000 ] - [ -0.0002580900000000, 0.0002101300000000, -0.0512841000000000 ] - [ -0.0005297400000000, 0.0002071200000000, -0.0512823600000000 ] - [ -0.0002686800000000, 0.0001641200000000, -0.0509522400000000 ] - [ -0.0005195000000000, 0.0001688100000000, -0.0509500200000000 ] - [ -0.0002686800000000, -0.0001641200000000, -0.0509522400000000 ] - [ -0.0005195000000000, -0.0001688100000000, -0.0509500200000000 ] - [ -0.0002580900000000, -0.0002101300000000, -0.0512841000000000 ] - [ -0.0005297400000000, -0.0002071200000000, -0.0512823600000000 ] - [ 0.0027262500000000, -0.0007893600000000, 0.0379197000000000 ] - [ -0.0017289900000000, -0.0007904000000000, 0.0379182700000000 ] - [ 0.0006960000000000, -0.0001146100000000, 0.0383262700000000 ] - [ 0.0002975100000000, -0.0001148800000000, 0.0383280800000000 ] - [ 0.0006960000000000, 0.0001146100000000, 0.0383262700000000 ] - [ 0.0002975100000000, 0.0001148800000000, 0.0383280800000000 ] - [ 0.0027262500000000, 0.0007893600000000, 0.0379197000000000 ] - [ -0.0017289900000000, 0.0007904000000000, 0.0379182700000000 ] - [ 0.0004920200000000, 0.0023186000000000, -0.0337712300000000 ] - [ 0.0004929800000000, -0.0002287200000000, -0.0389239000000000 ] - [ 0.0004927900000000, 0.0002852400000000, -0.0393431300000000 ] - [ 0.0004934200000000, 0.0004018300000000, -0.0390322900000000 ] - [ 0.0004927900000000, -0.0002852400000000, -0.0393431300000000 ] - [ 0.0004934200000000, -0.0004018300000000, -0.0390322900000000 ] - [ 0.0004920200000000, -0.0023186000000000, -0.0337712300000000 ] - [ 0.0004929800000000, 0.0002287200000000, -0.0389239000000000 ] - [ -0.0004998100000000, -0.0000000000000000, -0.0294371600000000 ] - [ -0.0005009900000000, -0.0000000000000000, -0.0391298900000000 ] - [ -0.0004982600000000, -0.0009400100000000, -0.0386104900000000 ] - [ -0.0004965300000000, 0.0000681100000000, -0.0390959700000000 ] - [ -0.0004987000000000, -0.0000000000000000, -0.0399664000000000 ] - [ -0.0004954500000000, -0.0000000000000000, -0.0385312500000000 ] - [ -0.0004982600000000, 0.0009400100000000, -0.0386104900000000 ] - [ -0.0004965300000000, -0.0000681100000000, -0.0390959700000000 ] - [ -0.0004334000000000, -0.0000000000000000, 0.0392587300000000 ] - [ -0.0005561400000000, -0.0000000000000000, 0.0392615300000000 ] - [ -0.0004834500000000, 0.0000041300000000, 0.0386806800000000 ] - [ -0.0005008100000000, 0.0000028400000000, 0.0386845200000000 ] - [ -0.0008463000000000, -0.0000000000000000, 0.0383692200000000 ] - [ -0.0001408700000000, -0.0000000000000000, 0.0383663800000000 ] - [ -0.0004834500000000, -0.0000041300000000, 0.0386806800000000 ] - [ -0.0005008100000000, -0.0000028400000000, 0.0386845200000000 ] - [ -0.0002420800000000, -0.0000000000000000, -0.0572638300000000 ] - [ -0.0002437700000000, -0.0000000000000000, -0.0088351700000000 ] - [ -0.0002445500000000, 0.0002493700000000, -0.0096714100000000 ] - [ -0.0002423500000000, 0.0001997700000000, -0.0086236200000000 ] - [ -0.0002457400000000, -0.0000000000000000, -0.0086261500000000 ] - [ -0.0002402800000000, -0.0000000000000000, -0.0086011900000000 ] - [ -0.0002445500000000, -0.0002493700000000, -0.0096714100000000 ] - [ -0.0002423500000000, -0.0001997700000000, -0.0086236200000000 ] - [ -0.0004321900000000, -0.0002627200000000, 0.0089972900000000 ] - [ 0.0009205700000000, -0.0002635700000000, 0.0089966300000000 ] - [ 0.0002276000000000, 0.0000031100000000, 0.0084779200000000 ] - [ 0.0002591500000000, 0.0000051800000000, 0.0084786900000000 ] - [ 0.0002276000000000, -0.0000031100000000, 0.0084779200000000 ] - [ 0.0002591500000000, -0.0000051800000000, 0.0084786900000000 ] - [ -0.0004321900000000, 0.0002627200000000, 0.0089972900000000 ] - [ 0.0009205700000000, 0.0002635700000000, 0.0089966300000000 ] - [ 0.0003428100000000, -0.0000000000000000, 0.0091650600000000 ] - [ -0.0008283900000000, -0.0000000000000000, 0.0091714700000000 ] - [ -0.0001689600000000, 0.0001204700000000, 0.0086723100000000 ] - [ -0.0003182600000000, 0.0001225800000000, 0.0086717800000000 ] - [ -0.0001811000000000, -0.0000000000000000, 0.0083491900000000 ] - [ -0.0003053400000000, -0.0000000000000000, 0.0083540100000000 ] - [ -0.0001689600000000, -0.0001204700000000, 0.0086723100000000 ] - [ -0.0003182600000000, -0.0001225800000000, 0.0086717800000000 ] - [ 0.0002419200000000, 0.0002475800000000, -0.0081873800000000 ] - [ 0.0002446700000000, -0.0000063700000000, -0.0084263400000000 ] - [ 0.0002406400000000, 0.0000054800000000, -0.0085724400000000 ] - [ 0.0002461300000000, 0.0001418200000000, -0.0086035400000000 ] - [ 0.0002406400000000, -0.0000054800000000, -0.0085724400000000 ] - [ 0.0002461300000000, -0.0001418200000000, -0.0086035400000000 ] - [ 0.0002419200000000, -0.0002475800000000, -0.0081873800000000 ] - [ 0.0002446700000000, 0.0000063700000000, -0.0084263400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002313600000000, 0.0000000000000000, 0.0003453500000000 ] - [ -0.0001358300000000, 0.0000000000000000, 0.0003323300000000 ] - [ -0.0001908000000000, 0.0002300400000000, 0.0001097000000000 ] - [ -0.0000556400000000, -0.0001993500000000, 0.0002669100000000 ] - [ 0.0004687800000000, 0.0000000000000000, -0.0004481500000000 ] - [ 0.0000621300000000, 0.0000000000000000, 0.0000427000000000 ] - [ -0.0001908000000000, -0.0002300400000000, 0.0001097000000000 ] - [ -0.0000556400000000, 0.0001993500000000, 0.0002669100000000 ] - [ 0.0006053600000000, -0.0004093600000000, -0.0005084800000000 ] - [ 0.0031279500000000, -0.0042468600000000, -0.0044772100000000 ] - [ 0.0003712500000000, 0.0002600700000000, -0.0008180500000000 ] - [ 0.0003040300000000, 0.0000212300000000, -0.0008110900000000 ] - [ 0.0003712500000000, -0.0002600700000000, -0.0008180500000000 ] - [ 0.0003040300000000, -0.0000212300000000, -0.0008110900000000 ] - [ 0.0006053600000000, 0.0004093600000000, -0.0005084800000000 ] - [ 0.0031279500000000, 0.0042468600000000, -0.0044772100000000 ] - [ 0.0000546900000000, 0.0000000000000000, -0.0001445200000000 ] - [ -0.0000402600000000, 0.0000000000000000, -0.0001550900000000 ] - [ 0.0000188800000000, 0.0002323700000000, -0.0003781200000000 ] - [ -0.0001192500000000, -0.0002005800000000, -0.0002190400000000 ] - [ -0.0006433100000000, 0.0000000000000000, -0.0009346800000000 ] - [ -0.0002368500000000, 0.0000000000000000, -0.0004453800000000 ] - [ 0.0000188800000000, -0.0002323700000000, -0.0003781200000000 ] - [ -0.0001192500000000, 0.0002005800000000, -0.0002190400000000 ] - [ -0.0029566400000000, -0.0042481900000000, -0.0039940700000000 ] - [ -0.0004285400000000, -0.0004117800000000, -0.0000196300000000 ] - [ -0.0001300400000000, 0.0000226400000000, -0.0003234300000000 ] - [ -0.0001973000000000, 0.0002583100000000, -0.0003316300000000 ] - [ -0.0001300400000000, -0.0000226400000000, -0.0003234300000000 ] - [ -0.0001973000000000, -0.0002583100000000, -0.0003316300000000 ] - [ -0.0029566400000000, 0.0042481900000000, -0.0039940700000000 ] - [ -0.0004285400000000, 0.0004117800000000, -0.0000196300000000 ] - [ 0.0003947800000000, 0.0000000000000000, 0.0528086200000000 ] - [ 0.0003941300000000, 0.0000000000000000, 0.0506877900000000 ] - [ 0.0003945400000000, 0.0001859400000000, 0.0503159600000000 ] - [ 0.0003929800000000, 0.0002503400000000, 0.0510240900000000 ] - [ 0.0003958900000000, 0.0000000000000000, 0.0509071300000000 ] - [ 0.0003921700000000, 0.0000000000000000, 0.0506355900000000 ] - [ 0.0003945400000000, -0.0001859400000000, 0.0503159600000000 ] - [ 0.0003929800000000, -0.0002503400000000, 0.0510240900000000 ] - [ -0.0003933400000000, 0.0054918000000000, 0.0454025900000000 ] - [ -0.0003940700000000, 0.0003293400000000, 0.0501215000000000 ] - [ -0.0003929300000000, -0.0002350100000000, 0.0496545900000000 ] - [ -0.0003944800000000, 0.0002922800000000, 0.0509186000000000 ] - [ -0.0003929300000000, 0.0002350100000000, 0.0496545900000000 ] - [ -0.0003944800000000, -0.0002922800000000, 0.0509186000000000 ] - [ -0.0003933400000000, -0.0054918000000000, 0.0454025900000000 ] - [ -0.0003940700000000, -0.0003293400000000, 0.0501215000000000 ] - [ 0.0033072300000000, 0.0000000000000000, -0.0521965700000000 ] - [ -0.0025154300000000, 0.0000000000000000, -0.0521959500000000 ] - [ 0.0005060700000000, -0.0001987500000000, -0.0510324300000000 ] - [ 0.0002816600000000, -0.0001987900000000, -0.0510317900000000 ] - [ 0.0004469700000000, 0.0000000000000000, -0.0500505500000000 ] - [ 0.0003407200000000, 0.0000000000000000, -0.0500482000000000 ] - [ 0.0005060700000000, 0.0001987500000000, -0.0510324300000000 ] - [ 0.0002816600000000, 0.0001987900000000, -0.0510317900000000 ] - [ -0.0005328100000000, -0.0002124200000000, -0.0504257700000000 ] - [ -0.0002557800000000, -0.0002132400000000, -0.0504253600000000 ] - [ -0.0005194100000000, -0.0001668600000000, -0.0507519600000000 ] - [ -0.0002683900000000, -0.0001660800000000, -0.0507526400000000 ] - [ -0.0005194100000000, 0.0001668600000000, -0.0507519600000000 ] - [ -0.0002683900000000, 0.0001660800000000, -0.0507526400000000 ] - [ -0.0005328100000000, 0.0002124200000000, -0.0504257700000000 ] - [ -0.0002557800000000, 0.0002132400000000, -0.0504253600000000 ] - [ -0.0017316000000000, 0.0007807900000000, 0.0393846600000000 ] - [ 0.0027237000000000, 0.0007837000000000, 0.0393825500000000 ] - [ 0.0002985400000000, 0.0001102200000000, 0.0389547100000000 ] - [ 0.0006973200000000, 0.0001120600000000, 0.0389522100000000 ] - [ 0.0002985400000000, -0.0001102200000000, 0.0389547100000000 ] - [ 0.0006973200000000, -0.0001120600000000, 0.0389522100000000 ] - [ -0.0017316000000000, -0.0007807900000000, 0.0393846600000000 ] - [ 0.0027237000000000, -0.0007837000000000, 0.0393825500000000 ] - [ 0.0004934400000000, -0.0022539900000000, -0.0434056300000000 ] - [ 0.0004933900000000, 0.0002278200000000, -0.0383568500000000 ] - [ 0.0004923200000000, -0.0002976000000000, -0.0379392800000000 ] - [ 0.0004939900000000, -0.0003961700000000, -0.0382410400000000 ] - [ 0.0004923200000000, 0.0002976000000000, -0.0379392800000000 ] - [ 0.0004939900000000, 0.0003961700000000, -0.0382410400000000 ] - [ 0.0004934400000000, 0.0022539900000000, -0.0434056300000000 ] - [ 0.0004933900000000, -0.0002278200000000, -0.0383568500000000 ] - [ -0.0004934100000000, 0.0000000000000000, -0.0480707000000000 ] - [ -0.0004962900000000, 0.0000000000000000, -0.0381528400000000 ] - [ -0.0004967800000000, 0.0009243800000000, -0.0386568800000000 ] - [ -0.0004985000000000, -0.0000710000000000, -0.0381844100000000 ] - [ -0.0004965600000000, 0.0000000000000000, -0.0372811900000000 ] - [ -0.0005001800000000, 0.0000000000000000, -0.0387575400000000 ] - [ -0.0004967800000000, -0.0009243800000000, -0.0386568800000000 ] - [ -0.0004985000000000, 0.0000710000000000, -0.0381844100000000 ] - [ -0.0005512400000000, 0.0000000000000000, 0.0380137100000000 ] - [ -0.0004310500000000, 0.0000000000000000, 0.0380122100000000 ] - [ -0.0005055600000000, -0.0000052000000000, 0.0386077700000000 ] - [ -0.0004820900000000, -0.0000032800000000, 0.0386067700000000 ] - [ -0.0001341700000000, 0.0000000000000000, 0.0389230000000000 ] - [ -0.0008498100000000, 0.0000000000000000, 0.0389227500000000 ] - [ -0.0005055600000000, 0.0000052000000000, 0.0386077700000000 ] - [ -0.0004820900000000, 0.0000032800000000, 0.0386067700000000 ] - [ -0.0002450800000000, 0.0000000000000000, 0.0406769400000000 ] - [ -0.0002425400000000, 0.0000000000000000, -0.0079404300000000 ] - [ -0.0002438700000000, -0.0003068200000000, -0.0071137900000000 ] - [ -0.0002423000000000, -0.0002033000000000, -0.0081541000000000 ] - [ -0.0002441400000000, 0.0000000000000000, -0.0081505500000000 ] - [ -0.0002430700000000, 0.0000000000000000, -0.0081807500000000 ] - [ -0.0002438700000000, 0.0003068200000000, -0.0071137900000000 ] - [ -0.0002423000000000, 0.0002033000000000, -0.0081541000000000 ] - [ 0.0009271900000000, 0.0002637000000000, 0.0077621400000000 ] - [ -0.0004424100000000, 0.0002646800000000, 0.0077617000000000 ] - [ 0.0002589300000000, -0.0000044500000000, 0.0082849100000000 ] - [ 0.0002276500000000, -0.0000043500000000, 0.0082857800000000 ] - [ 0.0002589300000000, 0.0000044500000000, 0.0082849100000000 ] - [ 0.0002276500000000, 0.0000043500000000, 0.0082857800000000 ] - [ 0.0009271900000000, -0.0002637000000000, 0.0077621400000000 ] - [ -0.0004424100000000, -0.0002646800000000, 0.0077617000000000 ] - [ -0.0008208500000000, 0.0000000000000000, 0.0076155000000000 ] - [ 0.0003330400000000, 0.0000000000000000, 0.0076145800000000 ] - [ -0.0003158600000000, -0.0001214800000000, 0.0081046700000000 ] - [ -0.0001703000000000, -0.0001216900000000, 0.0081023200000000 ] - [ -0.0003002300000000, 0.0000000000000000, 0.0084244700000000 ] - [ -0.0001868100000000, 0.0000000000000000, 0.0084230900000000 ] - [ -0.0003158600000000, 0.0001214800000000, 0.0081046700000000 ] - [ -0.0001703000000000, 0.0001216900000000, 0.0081023200000000 ] - [ 0.0002433800000000, -0.0002416000000000, -0.0085743000000000 ] - [ 0.0002436100000000, 0.0000127300000000, -0.0083446700000000 ] - [ 0.0002438100000000, -0.0000074600000000, -0.0081881500000000 ] - [ 0.0002427000000000, -0.0001430900000000, -0.0081606900000000 ] - [ 0.0002438100000000, 0.0000074600000000, -0.0081881500000000 ] - [ 0.0002427000000000, 0.0001430900000000, -0.0081606900000000 ] - [ 0.0002433800000000, 0.0002416000000000, -0.0085743000000000 ] - [ 0.0002436100000000, -0.0000127300000000, -0.0083446700000000 ]