# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f86171b1-f2ac-4636-8d4a-44e4d1b9c5d9/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 In3Sb5O12 / I-43m (217) / materials id 28617](https://mdr.nims.go.jp/datasets/76a34f10-1e3c-43c7-9be7-84210dccea9b) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.273505535000000, 5.273505535000000, 5.273505535000000 ] # a - [ 5.273505535000000, -5.273505535000000, 5.273505535000000 ] # b - [ 5.273505535000000, 5.273505535000000, -5.273505535000000 ] # c points: - symbol: O # 1 coordinates: [ 0.477121610000000, 0.274354280000000, 0.477121610000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.522878390000000, 0.797232670000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.202767330000000, 0.202767330000000, 0.725645720000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.202767330000000, 0.725645720000000, 0.202767330000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.797232670000000, 0.522878390000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.477121610000000, 0.477121610000000, 0.274354280000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.274354280000000, 0.477121610000000, 0.477121610000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.797232670000000, 0.522878390000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.797232670000000, 0.000000000000000, 0.522878390000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.725645720000000, 0.202767330000000, 0.202767330000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.522878390000000, 0.797232670000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.522878390000000, 0.000000000000000, 0.797232670000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.495379490000000, 0.495379490000000, 0.791287660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.704091830000000, 0.208712340000000, 0.704091830000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.295908170000000, 0.504620510000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.504620510000000, 0.295908170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.504620510000000, 0.295908170000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.208712340000000, 0.704091830000000, 0.704091830000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.504620510000000, 0.000000000000000, 0.295908170000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.295908170000000, 0.000000000000000, 0.504620510000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.295908170000000, 0.504620510000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.791287660000000, 0.495379490000000, 0.495379490000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.495379490000000, 0.791287660000000, 0.495379490000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.704091830000000, 0.704091830000000, 0.208712340000000 ] mass: 15.999400 - symbol: In # 25 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 114.818000 - symbol: In # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 28 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 29 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: Sb # 31 coordinates: [ 0.479559420000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 32 coordinates: [ 0.520440580000000, 0.520440580000000, 0.520440580000000 ] mass: 121.760000 - symbol: Sb # 33 coordinates: [ 0.000000000000000, 0.479559420000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.479559420000000 ] mass: 121.760000 - symbol: Sb # 35 coordinates: [ 0.000000000000000, 0.719474650000000, 0.719474650000000 ] mass: 121.760000 - symbol: Sb # 36 coordinates: [ 0.280525350000000, 0.280525350000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 37 coordinates: [ 0.280525350000000, 0.000000000000000, 0.280525350000000 ] mass: 121.760000 - symbol: Sb # 38 coordinates: [ 0.000000000000000, 0.280525350000000, 0.280525350000000 ] mass: 121.760000 - symbol: Sb # 39 coordinates: [ 0.719474650000000, 0.719474650000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 40 coordinates: [ 0.719474650000000, 0.000000000000000, 0.719474650000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.094813591581828, 0.094813591581828 ] # a* - [ 0.094813591581828, 0.000000000000000, 0.094813591581828 ] # b* - [ 0.094813591581828, 0.094813591581828, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.547011070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.547011070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.547011070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.137177140000000, 0.339944470000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.660055530000000, 0.137177140000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.362822860000000, 0.362822860000000, 0.839944470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.362822860000000, 0.839944470000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.660055530000000, 0.862822860000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.137177140000000, 0.137177140000000, 0.339944470000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.339944470000000, 0.137177140000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.862822860000000, 0.137177140000000, 0.660055530000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.362822860000000, 0.160055530000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.839944470000000, 0.362822860000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.137177140000000, 0.862822860000000, 0.660055530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.637177140000000, 0.160055530000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.395643830000000, 0.395643830000000, 0.099735660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.104356170000000, 0.599735660000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.400264340000000, 0.104356170000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.400264340000000, 0.895643830000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.895643830000000, 0.104356170000000, 0.400264340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.599735660000000, 0.104356170000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.395643830000000, 0.900264340000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.604356170000000, 0.900264340000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.104356170000000, 0.895643830000000, 0.400264340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.099735660000000, 0.395643830000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.395643830000000, 0.099735660000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.104356170000000, 0.104356170000000, 0.599735660000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.637177140000000, 0.839944470000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.160055530000000, 0.637177140000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.862822860000000, 0.862822860000000, 0.339944470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.862822860000000, 0.339944470000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.160055530000000, 0.362822860000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.637177140000000, 0.637177140000000, 0.839944470000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.839944470000000, 0.637177140000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.362822860000000, 0.637177140000000, 0.160055530000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.862822860000000, 0.660055530000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.339944470000000, 0.862822860000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.637177140000000, 0.362822860000000, 0.160055530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.137177140000000, 0.660055530000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.895643830000000, 0.895643830000000, 0.599735660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.604356170000000, 0.099735660000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.900264340000000, 0.604356170000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.900264340000000, 0.395643830000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.395643830000000, 0.604356170000000, 0.900264340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.099735660000000, 0.604356170000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.895643830000000, 0.400264340000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.104356170000000, 0.400264340000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.604356170000000, 0.395643830000000, 0.900264340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.599735660000000, 0.895643830000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.895643830000000, 0.599735660000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.604356170000000, 0.604356170000000, 0.099735660000000 ] mass: 15.999400 reduced_to: 24 - symbol: In # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 50 - symbol: In # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 51 - symbol: In # 52 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 52 - symbol: In # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 54 - symbol: In # 55 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 50 - symbol: In # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 51 - symbol: In # 58 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 52 - symbol: In # 59 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 54 - symbol: Sb # 61 coordinates: [ 0.260220290000000, 0.739779710000000, 0.739779710000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.260220290000000, 0.260220290000000, 0.260220290000000 ] mass: 121.760000 reduced_to: 62 - symbol: Sb # 63 coordinates: [ 0.239779710000000, 0.760220290000000, 0.239779710000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 64 coordinates: [ 0.739779710000000, 0.739779710000000, 0.260220290000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 65 coordinates: [ 0.719474650000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.280525350000000 ] mass: 121.760000 reduced_to: 66 - symbol: Sb # 67 coordinates: [ 0.500000000000000, 0.780525350000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 68 coordinates: [ 0.280525350000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 68 - symbol: Sb # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.719474650000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.000000000000000, 0.719474650000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 70 - symbol: Sb # 71 coordinates: [ 0.760220290000000, 0.239779710000000, 0.239779710000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 72 coordinates: [ 0.760220290000000, 0.760220290000000, 0.760220290000000 ] mass: 121.760000 reduced_to: 62 - symbol: Sb # 73 coordinates: [ 0.739779710000000, 0.260220290000000, 0.739779710000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 74 coordinates: [ 0.239779710000000, 0.239779710000000, 0.760220290000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 75 coordinates: [ 0.219474650000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.780525350000000 ] mass: 121.760000 reduced_to: 66 - symbol: Sb # 77 coordinates: [ 0.000000000000000, 0.280525350000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 78 coordinates: [ 0.780525350000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 68 - symbol: Sb # 79 coordinates: [ 0.500000000000000, 0.500000000000000, 0.219474650000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.219474650000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 70supercell: lattice: - [ 10.547011070000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.547011070000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.547011070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.137177140000000, 0.339944470000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.660055530000000, 0.137177140000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.362822860000000, 0.362822860000000, 0.839944470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.362822860000000, 0.839944470000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.660055530000000, 0.862822860000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.137177140000000, 0.137177140000000, 0.339944470000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.339944470000000, 0.137177140000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.862822860000000, 0.137177140000000, 0.660055530000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.362822860000000, 0.160055530000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.839944470000000, 0.362822860000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.137177140000000, 0.862822860000000, 0.660055530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.637177140000000, 0.160055530000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.395643830000000, 0.395643830000000, 0.099735660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.104356170000000, 0.599735660000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.400264340000000, 0.104356170000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.400264340000000, 0.895643830000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.895643830000000, 0.104356170000000, 0.400264340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.599735660000000, 0.104356170000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.395643830000000, 0.900264340000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.604356170000000, 0.900264340000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.104356170000000, 0.895643830000000, 0.400264340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.099735660000000, 0.395643830000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.395643830000000, 0.099735660000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.104356170000000, 0.104356170000000, 0.599735660000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.637177140000000, 0.839944470000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.160055530000000, 0.637177140000000, 0.362822860000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 27 coordinates: [ 0.862822860000000, 0.862822860000000, 0.339944470000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 28 coordinates: [ 0.862822860000000, 0.339944470000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 29 coordinates: [ 0.160055530000000, 0.362822860000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 30 coordinates: [ 0.637177140000000, 0.637177140000000, 0.839944470000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 31 coordinates: [ 0.839944470000000, 0.637177140000000, 0.637177140000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 32 coordinates: [ 0.362822860000000, 0.637177140000000, 0.160055530000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 33 coordinates: [ 0.862822860000000, 0.660055530000000, 0.137177140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 34 coordinates: [ 0.339944470000000, 0.862822860000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.637177140000000, 0.362822860000000, 0.160055530000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 36 coordinates: [ 0.137177140000000, 0.660055530000000, 0.862822860000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 37 coordinates: [ 0.895643830000000, 0.895643830000000, 0.599735660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 38 coordinates: [ 0.604356170000000, 0.099735660000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 39 coordinates: [ 0.900264340000000, 0.604356170000000, 0.395643830000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 40 coordinates: [ 0.900264340000000, 0.395643830000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 41 coordinates: [ 0.395643830000000, 0.604356170000000, 0.900264340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 42 coordinates: [ 0.099735660000000, 0.604356170000000, 0.604356170000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 43 coordinates: [ 0.895643830000000, 0.400264340000000, 0.104356170000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 44 coordinates: [ 0.104356170000000, 0.400264340000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 45 coordinates: [ 0.604356170000000, 0.395643830000000, 0.900264340000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 46 coordinates: [ 0.599735660000000, 0.895643830000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 47 coordinates: [ 0.895643830000000, 0.599735660000000, 0.895643830000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 48 coordinates: [ 0.604356170000000, 0.604356170000000, 0.099735660000000 ] mass: 15.999400 reduced_to: 24 - symbol: In # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 50 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 50 - symbol: In # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 51 - symbol: In # 52 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 52 - symbol: In # 53 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 54 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 54 - symbol: In # 55 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 49 - symbol: In # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 50 - symbol: In # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 51 - symbol: In # 58 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 52 - symbol: In # 59 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 53 - symbol: In # 60 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 54 - symbol: Sb # 61 coordinates: [ 0.260220290000000, 0.739779710000000, 0.739779710000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 62 coordinates: [ 0.260220290000000, 0.260220290000000, 0.260220290000000 ] mass: 121.760000 reduced_to: 62 - symbol: Sb # 63 coordinates: [ 0.239779710000000, 0.760220290000000, 0.239779710000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 64 coordinates: [ 0.739779710000000, 0.739779710000000, 0.260220290000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 65 coordinates: [ 0.719474650000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.280525350000000 ] mass: 121.760000 reduced_to: 66 - symbol: Sb # 67 coordinates: [ 0.500000000000000, 0.780525350000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 68 coordinates: [ 0.280525350000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 68 - symbol: Sb # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.719474650000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.000000000000000, 0.719474650000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 70 - symbol: Sb # 71 coordinates: [ 0.760220290000000, 0.239779710000000, 0.239779710000000 ] mass: 121.760000 reduced_to: 61 - symbol: Sb # 72 coordinates: [ 0.760220290000000, 0.760220290000000, 0.760220290000000 ] mass: 121.760000 reduced_to: 62 - symbol: Sb # 73 coordinates: [ 0.739779710000000, 0.260220290000000, 0.739779710000000 ] mass: 121.760000 reduced_to: 63 - symbol: Sb # 74 coordinates: [ 0.239779710000000, 0.239779710000000, 0.760220290000000 ] mass: 121.760000 reduced_to: 64 - symbol: Sb # 75 coordinates: [ 0.219474650000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 65 - symbol: Sb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.780525350000000 ] mass: 121.760000 reduced_to: 66 - symbol: Sb # 77 coordinates: [ 0.000000000000000, 0.280525350000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 67 - symbol: Sb # 78 coordinates: [ 0.780525350000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 68 - symbol: Sb # 79 coordinates: [ 0.500000000000000, 0.500000000000000, 0.219474650000000 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 80 coordinates: [ 0.500000000000000, 0.219474650000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 70displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1171215100000000, 0.0235593200000000, -0.0761229300000000 ] - [ 0.0013544200000000, 0.0009933100000000, -0.0003242500000000 ] - [ -0.0008215700000000, -0.0000780200000000, -0.0014400700000000 ] - [ -0.0005316000000000, -0.0009165600000000, -0.0000821700000000 ] - [ 0.0010204300000000, 0.0002218400000000, -0.0004639200000000 ] - [ -0.0080636900000000, -0.0022045700000000, -0.0017725000000000 ] - [ 0.0044870200000000, -0.0082347300000000, -0.0022150600000000 ] - [ 0.0000556900000000, 0.0009541600000000, 0.0009661200000000 ] - [ -0.0016584500000000, 0.0001620900000000, 0.0020083100000000 ] - [ 0.0014821600000000, 0.0003959800000000, -0.0016047100000000 ] - [ -0.0009143300000000, 0.0004646800000000, 0.0005219400000000 ] - [ 0.0030921700000000, 0.0003814600000000, -0.0020044900000000 ] - [ 0.0166056500000000, 0.0041111300000000, 0.0014222000000000 ] - [ -0.0035673500000000, -0.0044502500000000, 0.0011821800000000 ] - [ 0.0001948200000000, -0.0002500900000000, -0.0017611900000000 ] - [ 0.0000209200000000, -0.0016609800000000, -0.0007694400000000 ] - [ -0.0010390100000000, 0.0003147100000000, 0.0001395400000000 ] - [ 0.0027411800000000, -0.0003230300000000, -0.0006622100000000 ] - [ 0.0001110600000000, -0.0007413200000000, 0.0006267400000000 ] - [ 0.0008392700000000, -0.0007027700000000, 0.0001375500000000 ] - [ -0.0005812900000000, -0.0004023700000000, -0.0000223500000000 ] - [ -0.0057110800000000, 0.0001097100000000, -0.0041219800000000 ] - [ 0.0051015700000000, -0.0067939900000000, 0.0056827200000000 ] - [ -0.0007218300000000, -0.0001376100000000, 0.0009563700000000 ] - [ 0.0008544000000000, -0.0001456900000000, 0.0007028800000000 ] - [ -0.0010703500000000, -0.0003993000000000, -0.0000772400000000 ] - [ 0.0000577900000000, -0.0003194900000000, 0.0000387400000000 ] - [ 0.0094314900000000, -0.0059322900000000, 0.0110613500000000 ] - [ -0.0013528000000000, 0.0001841000000000, 0.0009150600000000 ] - [ 0.0009211900000000, 0.0000983100000000, 0.0000324200000000 ] - [ 0.0001936600000000, -0.0004129300000000, 0.0000970200000000 ] - [ -0.0008275900000000, 0.0016191100000000, 0.0001156500000000 ] - [ 0.0009310400000000, -0.0020892100000000, -0.0008418300000000 ] - [ 0.0002012700000000, -0.0009943400000000, -0.0009576500000000 ] - [ 0.0061504700000000, -0.0009306500000000, -0.0008206700000000 ] - [ -0.0013196200000000, -0.0008655100000000, 0.0008460000000000 ] - [ 0.0001113100000000, 0.0003106300000000, 0.0005567800000000 ] - [ 0.0016277200000000, -0.0003116800000000, 0.0013939200000000 ] - [ 0.0000915200000000, -0.0005964400000000, -0.0003513600000000 ] - [ 0.0001551700000000, -0.0002251800000000, 0.0011208400000000 ] - [ 0.0002677500000000, 0.0002404800000000, -0.0010092900000000 ] - [ -0.0012620500000000, -0.0000400800000000, 0.0006366600000000 ] - [ 0.0265039000000000, -0.0053051000000000, 0.0073482000000000 ] - [ -0.0055538900000000, -0.0027344900000000, 0.0059927700000000 ] - [ 0.0025615200000000, 0.0000455100000000, -0.0004117300000000 ] - [ 0.0009891700000000, 0.0003291200000000, 0.0000419700000000 ] - [ -0.0006031400000000, -0.0024391000000000, 0.0005046500000000 ] - [ 0.0024538000000000, 0.0008693200000000, -0.0014739800000000 ] - [ 0.0013861700000000, -0.0012455100000000, -0.0003564300000000 ] - [ 0.0023989800000000, 0.0018585600000000, -0.0021124400000000 ] - [ -0.0038827900000000, 0.0029425200000000, 0.0004398600000000 ] - [ -0.0046790800000000, 0.0012273500000000, 0.0038150100000000 ] - [ 0.0069944800000000, -0.0051849500000000, 0.0064315100000000 ] - [ 0.0027439900000000, 0.0075783600000000, 0.0069062100000000 ] - [ -0.0010419800000000, -0.0002012800000000, 0.0008748900000000 ] - [ -0.0066073400000000, 0.0049270400000000, -0.0016020800000000 ] - [ 0.0009605700000000, 0.0023492200000000, -0.0027014500000000 ] - [ 0.0006409700000000, 0.0003325700000000, -0.0002750300000000 ] - [ -0.0011073500000000, -0.0000679000000000, -0.0004929200000000 ] - [ -0.0009911700000000, 0.0001569400000000, -0.0003763500000000 ] - [ 0.0017241200000000, 0.0007248600000000, -0.0000429100000000 ] - [ 0.0596074000000000, -0.0119300000000000, 0.0418744300000000 ] - [ 0.0024374700000000, 0.0002613300000000, -0.0000567400000000 ] - [ -0.0018614200000000, 0.0007912100000000, 0.0008824500000000 ] - [ -0.0018586500000000, -0.0005462000000000, 0.0008934400000000 ] - [ 0.0021824800000000, 0.0008459700000000, 0.0008497700000000 ] - [ -0.0007070000000000, 0.0003873700000000, -0.0006237800000000 ] - [ 0.0013178400000000, 0.0038923700000000, 0.0043775500000000 ] - [ 0.0009390000000000, -0.0006924500000000, -0.0013678500000000 ] - [ 0.0005514300000000, 0.0011371900000000, -0.0000839600000000 ] - [ -0.0055512100000000, -0.0030960100000000, 0.0027936900000000 ] - [ -0.0012628400000000, 0.0007464900000000, -0.0004840700000000 ] - [ -0.0047132400000000, -0.0041410300000000, -0.0037404800000000 ] - [ 0.0034185000000000, -0.0012971700000000, -0.0008526000000000 ] - [ 0.0030722000000000, -0.0000431800000000, -0.0013398200000000 ] - [ -0.0012732100000000, 0.0001544700000000, 0.0000050400000000 ] - [ 0.0178354000000000, 0.0160721300000000, 0.0054476200000000 ] - [ -0.0009000400000000, 0.0011085400000000, 0.0003055300000000 ] - [ -0.0052650900000000, -0.0038337800000000, -0.0013578900000000 ] - [ -0.0043969700000000, 0.0000577800000000, -0.0037677000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1165756600000000, -0.0222015800000000, 0.0754800100000000 ] - [ -0.0013305800000000, -0.0010261600000000, 0.0003548000000000 ] - [ 0.0008471300000000, 0.0001103400000000, 0.0014102900000000 ] - [ 0.0005594200000000, 0.0008958100000000, 0.0001160500000000 ] - [ -0.0009951500000000, -0.0001857500000000, 0.0004317200000000 ] - [ 0.0079951900000000, 0.0022141600000000, 0.0016939800000000 ] - [ -0.0044511400000000, 0.0081181200000000, 0.0022034400000000 ] - [ -0.0000184800000000, -0.0009903900000000, -0.0009460900000000 ] - [ 0.0016888200000000, -0.0001405700000000, -0.0020433900000000 ] - [ -0.0015028100000000, -0.0003603800000000, 0.0016567700000000 ] - [ 0.0008791900000000, -0.0004311500000000, -0.0005009300000000 ] - [ -0.0031319500000000, -0.0003617400000000, 0.0020476700000000 ] - [ -0.0162725100000000, -0.0040043800000000, -0.0014347800000000 ] - [ 0.0036211900000000, 0.0043620400000000, -0.0011712100000000 ] - [ -0.0002088000000000, 0.0002349600000000, 0.0017655700000000 ] - [ -0.0000343500000000, 0.0016616600000000, 0.0007594300000000 ] - [ 0.0010529300000000, -0.0003315600000000, -0.0001471400000000 ] - [ -0.0027284600000000, 0.0003057600000000, 0.0006485800000000 ] - [ -0.0001024500000000, 0.0007323800000000, -0.0006395500000000 ] - [ -0.0008509600000000, 0.0006934500000000, -0.0001230200000000 ] - [ 0.0005799500000000, 0.0004217900000000, 0.0000128700000000 ] - [ 0.0057276700000000, -0.0001256800000000, 0.0040280300000000 ] - [ -0.0050975300000000, 0.0067872200000000, -0.0056734000000000 ] - [ 0.0007149700000000, 0.0001240700000000, -0.0009552900000000 ] - [ -0.0008881700000000, 0.0001245000000000, -0.0007382200000000 ] - [ 0.0010874800000000, 0.0003567200000000, 0.0001108800000000 ] - [ -0.0000162900000000, 0.0003599800000000, -0.0000596400000000 ] - [ -0.0093577300000000, 0.0058938000000000, -0.0110130100000000 ] - [ 0.0013621000000000, -0.0001396900000000, -0.0009618800000000 ] - [ -0.0009534300000000, -0.0001300900000000, -0.0000569800000000 ] - [ -0.0002103800000000, 0.0003790200000000, -0.0001310500000000 ] - [ 0.0008412200000000, -0.0016427900000000, -0.0000942000000000 ] - [ -0.0008788500000000, 0.0021304000000000, 0.0008084500000000 ] - [ -0.0002256300000000, 0.0010247900000000, 0.0009864100000000 ] - [ -0.0061892100000000, 0.0009466600000000, 0.0008634800000000 ] - [ 0.0012820300000000, 0.0008830800000000, -0.0008045000000000 ] - [ -0.0001033800000000, -0.0002980900000000, -0.0005463500000000 ] - [ -0.0016347100000000, 0.0003144800000000, -0.0014025300000000 ] - [ -0.0000930200000000, 0.0005808800000000, 0.0003580300000000 ] - [ -0.0001571700000000, 0.0002356200000000, -0.0011270600000000 ] - [ -0.0002632200000000, -0.0002516000000000, 0.0009930000000000 ] - [ 0.0012687100000000, 0.0000217600000000, -0.0006511400000000 ] - [ -0.0271282700000000, 0.0054583600000000, -0.0075306500000000 ] - [ 0.0056470600000000, 0.0027354100000000, -0.0059275300000000 ] - [ -0.0025742500000000, -0.0000351500000000, 0.0003803200000000 ] - [ -0.0009781800000000, -0.0003160700000000, -0.0000361700000000 ] - [ 0.0006297400000000, 0.0024621900000000, -0.0005069200000000 ] - [ -0.0024599800000000, -0.0008581000000000, 0.0014820400000000 ] - [ -0.0014100200000000, 0.0012368100000000, 0.0003643100000000 ] - [ -0.0023880300000000, -0.0018690600000000, 0.0021253200000000 ] - [ 0.0038826000000000, -0.0029398300000000, -0.0004521000000000 ] - [ 0.0046729200000000, -0.0012064700000000, -0.0037972300000000 ] - [ -0.0068368200000000, 0.0053374500000000, -0.0065644700000000 ] - [ -0.0029494400000000, -0.0074291300000000, -0.0068139000000000 ] - [ 0.0010462600000000, 0.0001943500000000, -0.0008686800000000 ] - [ 0.0066166400000000, -0.0049519300000000, 0.0016480400000000 ] - [ -0.0009692300000000, -0.0023324500000000, 0.0026930300000000 ] - [ -0.0006472000000000, -0.0003309700000000, 0.0002770300000000 ] - [ 0.0011035000000000, 0.0000695800000000, 0.0004917900000000 ] - [ 0.0009922100000000, -0.0001563500000000, 0.0003796200000000 ] - [ -0.0016904000000000, -0.0007439100000000, 0.0000214200000000 ] - [ -0.0579304800000000, 0.0106571100000000, -0.0397529600000000 ] - [ -0.0024406500000000, -0.0002312300000000, 0.0000295900000000 ] - [ 0.0018309600000000, -0.0008212300000000, -0.0008699200000000 ] - [ 0.0018538000000000, 0.0005505500000000, -0.0008891500000000 ] - [ -0.0022131400000000, -0.0008612200000000, -0.0008567500000000 ] - [ 0.0007098100000000, -0.0003880700000000, 0.0006239200000000 ] - [ -0.0013063900000000, -0.0038866600000000, -0.0043666200000000 ] - [ -0.0009432900000000, 0.0006939000000000, 0.0013708100000000 ] - [ -0.0005827800000000, -0.0011364300000000, 0.0000678700000000 ] - [ 0.0055890400000000, 0.0031045000000000, -0.0028518100000000 ] - [ 0.0012814800000000, -0.0007254400000000, 0.0005110100000000 ] - [ 0.0046708200000000, 0.0041514900000000, 0.0037086200000000 ] - [ -0.0034270900000000, 0.0012657100000000, 0.0008796600000000 ] - [ -0.0030333800000000, 0.0000536100000000, 0.0013520500000000 ] - [ 0.0012780400000000, -0.0001580900000000, 0.0000037700000000 ] - [ -0.0188401600000000, -0.0165373700000000, -0.0066160400000000 ] - [ 0.0008931300000000, -0.0011133200000000, -0.0003136200000000 ] - [ 0.0052675100000000, 0.0038003400000000, 0.0013366500000000 ] - [ 0.0043963500000000, -0.0000347600000000, 0.0037595500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0226171000000000, -0.0634306000000000, 0.0226171000000000 ] - [ 0.0002533400000000, 0.0001987700000000, -0.0000338600000000 ] - [ 0.0001207500000000, -0.0010630700000000, -0.0005571800000000 ] - [ 0.0009288000000000, 0.0010117900000000, 0.0009288000000000 ] - [ -0.0000485900000000, 0.0010257900000000, -0.0005293800000000 ] - [ -0.0017443300000000, 0.0044240400000000, -0.0080786200000000 ] - [ -0.0080786200000000, 0.0044240400000000, -0.0017443300000000 ] - [ -0.0000338600000000, 0.0001987700000000, 0.0002533400000000 ] - [ 0.0001682600000000, -0.0003388000000000, -0.0003887700000000 ] - [ -0.0005571800000000, -0.0010630700000000, 0.0001207500000000 ] - [ -0.0005293800000000, 0.0010257900000000, -0.0000485900000000 ] - [ -0.0003887700000000, -0.0003388000000000, 0.0001682600000000 ] - [ 0.0068608400000000, -0.0030287600000000, 0.0013841300000000 ] - [ -0.0060972900000000, 0.0216001500000000, -0.0060972900000000 ] - [ 0.0000128700000000, 0.0000554500000000, 0.0008220600000000 ] - [ -0.0000786100000000, 0.0020790100000000, -0.0000297800000000 ] - [ 0.0008220600000000, 0.0000554500000000, 0.0000128700000000 ] - [ -0.0012576000000000, 0.0000337200000000, 0.0002599800000000 ] - [ -0.0000183500000000, 0.0006597300000000, 0.0000234200000000 ] - [ 0.0000234200000000, 0.0006597300000000, -0.0000183500000000 ] - [ -0.0000297800000000, 0.0020790100000000, -0.0000786100000000 ] - [ 0.0013841300000000, -0.0030287600000000, 0.0068608400000000 ] - [ -0.0011705200000000, 0.0002936400000000, -0.0011705200000000 ] - [ 0.0002599800000000, 0.0000337200000000, -0.0012576000000000 ] - [ -0.0001526800000000, 0.0003911100000000, -0.0001526800000000 ] - [ 0.0005602600000000, 0.0014758000000000, 0.0014522400000000 ] - [ 0.0009699800000000, 0.0013566900000000, -0.0002496500000000 ] - [ 0.0059420600000000, -0.0068767300000000, 0.0059420600000000 ] - [ 0.0006357500000000, -0.0013381800000000, 0.0008264700000000 ] - [ 0.0000262500000000, 0.0001826500000000, -0.0001878400000000 ] - [ -0.0001878400000000, 0.0001826500000000, 0.0000262500000000 ] - [ 0.0014522400000000, 0.0014758000000000, 0.0005602600000000 ] - [ -0.0021037400000000, 0.0008369800000000, 0.0008614200000000 ] - [ -0.0002496500000000, 0.0013566900000000, 0.0009699800000000 ] - [ 0.0008264700000000, -0.0013381800000000, 0.0006357500000000 ] - [ 0.0008614200000000, 0.0008369800000000, -0.0021037400000000 ] - [ 0.0002710600000000, 0.0005805700000000, 0.0002434500000000 ] - [ 0.0001124000000000, 0.0004077900000000, 0.0001124000000000 ] - [ -0.0007775900000000, 0.0002182700000000, 0.0007690700000000 ] - [ -0.0005034300000000, -0.0002775400000000, 0.0008245600000000 ] - [ 0.0007690700000000, 0.0002182700000000, -0.0007775900000000 ] - [ -0.0000037900000000, 0.0002852900000000, 0.0001552200000000 ] - [ -0.0114617800000000, -0.0033936000000000, -0.0044819500000000 ] - [ -0.0044819500000000, -0.0033936000000000, -0.0114617800000000 ] - [ 0.0008245600000000, -0.0002775400000000, -0.0005034300000000 ] - [ 0.0002434500000000, 0.0005805700000000, 0.0002710600000000 ] - [ -0.0012408300000000, -0.0010319900000000, -0.0012408300000000 ] - [ 0.0001552200000000, 0.0002852900000000, -0.0000037900000000 ] - [ -0.0000657200000000, 0.0028938300000000, 0.0007051700000000 ] - [ 0.0011887600000000, -0.0021178500000000, 0.0018045000000000 ] - [ 0.0018045000000000, -0.0021178500000000, 0.0011887600000000 ] - [ 0.0007051700000000, 0.0028938300000000, -0.0000657200000000 ] - [ -0.0066080600000000, -0.0007700100000000, 0.0075822200000000 ] - [ 0.0075822200000000, -0.0007700100000000, -0.0066080600000000 ] - [ -0.0002074900000000, -0.0014061300000000, 0.0003817500000000 ] - [ 0.0009956400000000, 0.0004645800000000, 0.0021537400000000 ] - [ 0.0021537400000000, 0.0004645800000000, 0.0009956400000000 ] - [ 0.0003817500000000, -0.0014061300000000, -0.0002074900000000 ] - [ -0.0002460200000000, -0.0005220900000000, -0.0000590800000000 ] - [ -0.0000590800000000, -0.0005220900000000, -0.0002460200000000 ] - [ -0.0011510400000000, -0.0019571700000000, 0.0007831300000000 ] - [ -0.0180725000000000, 0.0292405300000000, -0.0180725000000000 ] - [ -0.0019691800000000, -0.0039397200000000, -0.0019691800000000 ] - [ 0.0007831300000000, -0.0019571700000000, -0.0011510400000000 ] - [ -0.0005911300000000, -0.0010745900000000, 0.0002631900000000 ] - [ -0.0030720000000000, -0.0038071700000000, 0.0004100700000000 ] - [ -0.0002383800000000, -0.0005181300000000, -0.0002383800000000 ] - [ 0.0004100700000000, -0.0038071700000000, -0.0030720000000000 ] - [ 0.0002631900000000, -0.0010745900000000, -0.0005911300000000 ] - [ 0.0040697000000000, -0.0020896900000000, 0.0040697000000000 ] - [ 0.0000656000000000, 0.0026323900000000, -0.0007564500000000 ] - [ 0.0005202300000000, -0.0008310800000000, 0.0005202300000000 ] - [ -0.0015022700000000, -0.0012696200000000, -0.0015022700000000 ] - [ -0.0007564500000000, 0.0026323900000000, 0.0000656000000000 ] - [ -0.0013169300000000, -0.0005284800000000, -0.0015582500000000 ] - [ -0.0005600000000000, 0.0004032900000000, 0.0002660100000000 ] - [ 0.0104431300000000, 0.0299720400000000, 0.0104431300000000 ] - [ 0.0002660100000000, 0.0004032900000000, -0.0005600000000000 ] - [ -0.0015582500000000, -0.0005284800000000, -0.0013169300000000 ] - [ 0.0004360400000000, 0.0007037100000000, 0.0004360400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0231338300000000, 0.0628072800000000, -0.0231338300000000 ] - [ -0.0002289700000000, -0.0002278300000000, 0.0000641100000000 ] - [ -0.0000891400000000, 0.0010940600000000, 0.0005345300000000 ] - [ -0.0008845900000000, -0.0010300000000000, -0.0008845900000000 ] - [ 0.0000729800000000, -0.0009906500000000, 0.0004938800000000 ] - [ 0.0017226600000000, -0.0045132700000000, 0.0081863200000000 ] - [ 0.0081863200000000, -0.0045132700000000, 0.0017226600000000 ] - [ 0.0000641100000000, -0.0002278300000000, -0.0002289700000000 ] - [ -0.0001351900000000, 0.0003642200000000, 0.0003546400000000 ] - [ 0.0005345300000000, 0.0010940600000000, -0.0000891400000000 ] - [ 0.0004938800000000, -0.0009906500000000, 0.0000729800000000 ] - [ 0.0003546400000000, 0.0003642200000000, -0.0001351900000000 ] - [ -0.0068505800000000, 0.0029893300000000, -0.0013785400000000 ] - [ 0.0059884100000000, -0.0211756800000000, 0.0059884100000000 ] - [ -0.0000208200000000, -0.0000655500000000, -0.0008192000000000 ] - [ 0.0000721000000000, -0.0020700500000000, 0.0000189000000000 ] - [ -0.0008192000000000, -0.0000655500000000, -0.0000208200000000 ] - [ 0.0012776100000000, -0.0000488200000000, -0.0002713500000000 ] - [ 0.0000287800000000, -0.0006655200000000, -0.0000383400000000 ] - [ -0.0000383400000000, -0.0006655200000000, 0.0000287800000000 ] - [ 0.0000189000000000, -0.0020700500000000, 0.0000721000000000 ] - [ -0.0013785400000000, 0.0029893300000000, -0.0068505800000000 ] - [ 0.0011630600000000, -0.0002534400000000, 0.0011630600000000 ] - [ -0.0002713500000000, -0.0000488200000000, 0.0012776100000000 ] - [ 0.0001178400000000, -0.0004133300000000, 0.0001178400000000 ] - [ -0.0005318600000000, -0.0015088900000000, -0.0013988700000000 ] - [ -0.0009427600000000, -0.0013290500000000, 0.0002324300000000 ] - [ -0.0058851400000000, 0.0068232100000000, -0.0058851400000000 ] - [ -0.0006159400000000, 0.0013764000000000, -0.0008577000000000 ] - [ -0.0000626200000000, -0.0002212200000000, 0.0001658700000000 ] - [ 0.0001658700000000, -0.0002212200000000, -0.0000626200000000 ] - [ -0.0013988700000000, -0.0015088900000000, -0.0005318600000000 ] - [ 0.0021153300000000, -0.0008194400000000, -0.0008872300000000 ] - [ 0.0002324300000000, -0.0013290500000000, -0.0009427600000000 ] - [ -0.0008577000000000, 0.0013764000000000, -0.0006159400000000 ] - [ -0.0008872300000000, -0.0008194400000000, 0.0021153300000000 ] - [ -0.0002620500000000, -0.0005681400000000, -0.0002291300000000 ] - [ -0.0001256000000000, -0.0003938500000000, -0.0001256000000000 ] - [ 0.0007674800000000, -0.0002403600000000, -0.0007608500000000 ] - [ 0.0004940200000000, 0.0002857200000000, -0.0008298800000000 ] - [ -0.0007608500000000, -0.0002403600000000, 0.0007674800000000 ] - [ 0.0000155400000000, -0.0003056800000000, -0.0001651000000000 ] - [ 0.0114803000000000, 0.0033233200000000, 0.0044890500000000 ] - [ 0.0044890500000000, 0.0033233200000000, 0.0114803000000000 ] - [ -0.0008298800000000, 0.0002857200000000, 0.0004940200000000 ] - [ -0.0002291300000000, -0.0005681400000000, -0.0002620500000000 ] - [ 0.0012425700000000, 0.0010176200000000, 0.0012425700000000 ] - [ -0.0001651000000000, -0.0003056800000000, 0.0000155400000000 ] - [ 0.0000723700000000, -0.0029082500000000, -0.0007107800000000 ] - [ -0.0012057700000000, 0.0021150400000000, -0.0018104200000000 ] - [ -0.0018104200000000, 0.0021150400000000, -0.0012057700000000 ] - [ -0.0007107800000000, -0.0029082500000000, 0.0000723700000000 ] - [ 0.0067326600000000, 0.0009937900000000, -0.0077203500000000 ] - [ -0.0077203500000000, 0.0009937900000000, 0.0067326600000000 ] - [ 0.0002014800000000, 0.0014087400000000, -0.0003780400000000 ] - [ -0.0010070700000000, -0.0004437400000000, -0.0021568300000000 ] - [ -0.0021568300000000, -0.0004437400000000, -0.0010070700000000 ] - [ -0.0003780400000000, 0.0014087400000000, 0.0002014800000000 ] - [ 0.0002500000000000, 0.0005173700000000, 0.0000555200000000 ] - [ 0.0000555200000000, 0.0005173700000000, 0.0002500000000000 ] - [ 0.0011708400000000, 0.0019322700000000, -0.0007974900000000 ] - [ 0.0187007400000000, -0.0292888300000000, 0.0187007400000000 ] - [ 0.0019273600000000, 0.0039475700000000, 0.0019273600000000 ] - [ -0.0007974900000000, 0.0019322700000000, 0.0011708400000000 ] - [ 0.0005881900000000, 0.0010699000000000, -0.0002584900000000 ] - [ 0.0030938100000000, 0.0038190000000000, -0.0004153700000000 ] - [ 0.0002354900000000, 0.0005195200000000, 0.0002354900000000 ] - [ -0.0004153700000000, 0.0038190000000000, 0.0030938100000000 ] - [ -0.0002584900000000, 0.0010699000000000, 0.0005881900000000 ] - [ -0.0040353500000000, 0.0020983300000000, -0.0040353500000000 ] - [ -0.0000470900000000, -0.0026656400000000, 0.0007372600000000 ] - [ -0.0004940700000000, 0.0008553700000000, -0.0004940700000000 ] - [ 0.0014617600000000, 0.0012758100000000, 0.0014617600000000 ] - [ 0.0007372600000000, -0.0026656400000000, -0.0000470900000000 ] - [ 0.0013154800000000, 0.0005422300000000, 0.0015486600000000 ] - [ 0.0005595600000000, -0.0003980500000000, -0.0002633600000000 ] - [ -0.0106161800000000, -0.0297703300000000, -0.0106161800000000 ] - [ -0.0002633600000000, -0.0003980500000000, 0.0005595600000000 ] - [ 0.0015486600000000, 0.0005422300000000, 0.0013154800000000 ] - [ -0.0004276500000000, -0.0007016600000000, -0.0004276500000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0162530100000000, 0.0067783200000000, -0.0040538900000000 ] - [ 0.0002378300000000, -0.0002636300000000, -0.0005716300000000 ] - [ -0.0035452000000000, 0.0011982300000000, 0.0060460000000000 ] - [ -0.0005624200000000, 0.0000134100000000, -0.0007471800000000 ] - [ 0.0003055300000000, 0.0008805700000000, 0.0000177700000000 ] - [ 0.0050942100000000, 0.0056676800000000, -0.0011754800000000 ] - [ -0.0029909300000000, 0.0040654800000000, 0.0000996300000000 ] - [ 0.0008636100000000, -0.0006532400000000, 0.0000404300000000 ] - [ -0.0007010100000000, 0.0002764100000000, 0.0006389600000000 ] - [ 0.0020701100000000, 0.0004319000000000, 0.0016911800000000 ] - [ 0.0000941800000000, -0.0001161400000000, 0.0000356900000000 ] - [ -0.0010684400000000, -0.0008143600000000, 0.0017883700000000 ] - [ -0.1319295600000000, 0.0082155800000000, -0.0504687900000000 ] - [ 0.0022335200000000, -0.0026368100000000, 0.0004330800000000 ] - [ -0.0006187800000000, 0.0004411800000000, 0.0002870200000000 ] - [ -0.0008993400000000, 0.0003204200000000, 0.0002895600000000 ] - [ 0.0019098600000000, -0.0007006400000000, 0.0008724600000000 ] - [ 0.0003585800000000, -0.0020294500000000, -0.0002771700000000 ] - [ -0.0005082800000000, 0.0005496600000000, 0.0000201900000000 ] - [ -0.0006652400000000, 0.0002771700000000, 0.0002555400000000 ] - [ 0.0005547700000000, 0.0006929400000000, 0.0000422300000000 ] - [ 0.0013002900000000, -0.0012400300000000, -0.0014107800000000 ] - [ -0.0021690600000000, 0.0018734300000000, -0.0012383400000000 ] - [ 0.0006169800000000, 0.0002820700000000, -0.0002951200000000 ] - [ 0.0000872500000000, 0.0002557000000000, 0.0000186300000000 ] - [ 0.0000740000000000, -0.0003372900000000, -0.0002257400000000 ] - [ 0.0016483300000000, 0.0014162700000000, -0.0001297300000000 ] - [ 0.0025762000000000, -0.0008358700000000, 0.0011339600000000 ] - [ 0.0000564800000000, -0.0001136900000000, 0.0002974800000000 ] - [ -0.0006369800000000, 0.0004855900000000, -0.0012526100000000 ] - [ 0.0005622800000000, 0.0002886600000000, 0.0003055800000000 ] - [ -0.0055506800000000, -0.0074636200000000, -0.0044937900000000 ] - [ 0.0024693000000000, 0.0001753300000000, -0.0006581300000000 ] - [ -0.0002935200000000, -0.0000210500000000, 0.0002489400000000 ] - [ 0.0271024900000000, -0.0060101800000000, 0.0115913900000000 ] - [ 0.0002545200000000, -0.0007556200000000, 0.0003726300000000 ] - [ 0.0003717700000000, 0.0000985700000000, 0.0002092100000000 ] - [ -0.0006652200000000, 0.0001969800000000, -0.0000999100000000 ] - [ 0.0010361900000000, -0.0000990000000000, 0.0000780400000000 ] - [ 0.0010110100000000, -0.0000187900000000, 0.0005098500000000 ] - [ -0.0043158900000000, -0.0020855800000000, 0.0020879900000000 ] - [ 0.0003687600000000, -0.0002532800000000, -0.0000784700000000 ] - [ 0.0046224300000000, -0.0010608400000000, -0.0003210400000000 ] - [ 0.0022369500000000, 0.0001330600000000, 0.0020063600000000 ] - [ 0.0040201800000000, 0.0020772000000000, -0.0085891500000000 ] - [ -0.0004260200000000, -0.0000480300000000, -0.0004425100000000 ] - [ 0.0010043700000000, 0.0000500500000000, -0.0000504700000000 ] - [ 0.0043489200000000, 0.0072723100000000, -0.0007933400000000 ] - [ -0.0021254100000000, 0.0001065500000000, 0.0004360700000000 ] - [ 0.0000818400000000, -0.0010488200000000, 0.0009147000000000 ] - [ 0.0025493400000000, -0.0000487600000000, -0.0007415700000000 ] - [ 0.0207850200000000, -0.0174512600000000, -0.0092062700000000 ] - [ 0.0285684200000000, -0.0144862400000000, 0.0146527800000000 ] - [ -0.0035248500000000, 0.0016797800000000, 0.0015428300000000 ] - [ 0.0033226800000000, -0.0015268900000000, 0.0014625800000000 ] - [ -0.0054804800000000, -0.0011537800000000, 0.0028482700000000 ] - [ -0.0014491400000000, 0.0008050100000000, -0.0010853000000000 ] - [ -0.0008876100000000, -0.0000389200000000, -0.0000165800000000 ] - [ -0.0001655300000000, 0.0001709700000000, -0.0004723000000000 ] - [ 0.0008948400000000, -0.0001844900000000, 0.0002581100000000 ] - [ 0.0000973700000000, 0.0004526600000000, -0.0005458700000000 ] - [ -0.0016857600000000, -0.0099531500000000, 0.0067241400000000 ] - [ -0.0006372800000000, 0.0011657000000000, 0.0006177400000000 ] - [ -0.0026444000000000, -0.0019613000000000, -0.0017431600000000 ] - [ -0.0007803800000000, 0.0005297500000000, 0.0014393800000000 ] - [ -0.0032850900000000, -0.0018106900000000, -0.0000969700000000 ] - [ 0.0009960000000000, -0.0008686200000000, 0.0000682200000000 ] - [ 0.0002522400000000, -0.0009642000000000, -0.0009995000000000 ] - [ -0.0008520200000000, -0.0000775900000000, -0.0001924200000000 ] - [ -0.0022523500000000, 0.0007479300000000, -0.0003971500000000 ] - [ -0.0051445500000000, 0.0064176800000000, -0.0058595500000000 ] - [ -0.0005908100000000, -0.0001496200000000, 0.0001456600000000 ] - [ -0.0019343700000000, 0.0007672200000000, 0.0007348800000000 ] - [ -0.0005477000000000, -0.0016493000000000, -0.0011808200000000 ] - [ 0.0005455100000000, 0.0011808100000000, 0.0006768100000000 ] - [ 0.0049267600000000, -0.0012661100000000, 0.0021476000000000 ] - [ -0.0062168900000000, -0.0000649200000000, -0.0036451600000000 ] - [ -0.0009306100000000, -0.0005772900000000, -0.0009421700000000 ] - [ 0.0472069800000000, 0.0240433200000000, 0.0385945700000000 ] - [ 0.0027109000000000, 0.0003575400000000, -0.0001844900000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0166262300000000, -0.0069384300000000, 0.0040992600000000 ] - [ -0.0002248600000000, 0.0002287700000000, 0.0006090800000000 ] - [ 0.0036468200000000, -0.0011593700000000, -0.0060385000000000 ] - [ 0.0005990700000000, -0.0000348400000000, 0.0007832600000000 ] - [ -0.0002859100000000, -0.0008456200000000, -0.0000464200000000 ] - [ -0.0051056900000000, -0.0056888100000000, 0.0011589800000000 ] - [ 0.0030311500000000, -0.0040489800000000, -0.0001387500000000 ] - [ -0.0008290100000000, 0.0006158200000000, -0.0000189400000000 ] - [ 0.0007366700000000, -0.0002550700000000, -0.0006719800000000 ] - [ -0.0020788300000000, -0.0003925000000000, -0.0016323400000000 ] - [ -0.0001225300000000, 0.0001464200000000, -0.0000137200000000 ] - [ 0.0010233900000000, 0.0008290900000000, -0.0017413500000000 ] - [ 0.1317213200000000, -0.0097366800000000, 0.0502944600000000 ] - [ -0.0022877700000000, 0.0026942200000000, -0.0004404100000000 ] - [ 0.0006164200000000, -0.0004334300000000, -0.0002573100000000 ] - [ 0.0008850900000000, -0.0003031500000000, -0.0002994000000000 ] - [ -0.0018917500000000, 0.0006774300000000, -0.0008736900000000 ] - [ -0.0003574000000000, 0.0020121800000000, 0.0002665900000000 ] - [ 0.0005179100000000, -0.0005604000000000, -0.0000327300000000 ] - [ 0.0006521100000000, -0.0002900400000000, -0.0002407200000000 ] - [ -0.0005570900000000, -0.0006831900000000, -0.0000543200000000 ] - [ -0.0012637700000000, 0.0012460200000000, 0.0014195600000000 ] - [ 0.0021710800000000, -0.0018671200000000, 0.0012488200000000 ] - [ -0.0006239800000000, -0.0002975300000000, 0.0003055100000000 ] - [ -0.0001267500000000, -0.0002795700000000, -0.0000572200000000 ] - [ -0.0000496400000000, 0.0003081000000000, 0.0002620700000000 ] - [ -0.0016142200000000, -0.0013813200000000, 0.0001078400000000 ] - [ -0.0025622200000000, 0.0008191400000000, -0.0011152200000000 ] - [ -0.0000269600000000, 0.0001468400000000, -0.0003314600000000 ] - [ 0.0005946300000000, -0.0005254100000000, 0.0012315400000000 ] - [ -0.0005846200000000, -0.0003217700000000, -0.0003405900000000 ] - [ 0.0056523200000000, 0.0074151500000000, 0.0044812200000000 ] - [ -0.0024456600000000, -0.0001459100000000, 0.0006317100000000 ] - [ 0.0002701000000000, 0.0000621700000000, -0.0002104600000000 ] - [ -0.0265305800000000, 0.0059101000000000, -0.0113580700000000 ] - [ -0.0002787600000000, 0.0007779600000000, -0.0003401400000000 ] - [ -0.0003641700000000, -0.0000873000000000, -0.0001980900000000 ] - [ 0.0006519900000000, -0.0001907100000000, 0.0000883700000000 ] - [ -0.0010472900000000, 0.0000879700000000, -0.0000663100000000 ] - [ -0.0010240000000000, 0.0000340800000000, -0.0005181600000000 ] - [ 0.0043499300000000, 0.0020621300000000, -0.0020895900000000 ] - [ -0.0003551000000000, 0.0002411400000000, 0.0000671800000000 ] - [ -0.0046130900000000, 0.0010603100000000, 0.0003017600000000 ] - [ -0.0022853900000000, -0.0001490200000000, -0.0020377300000000 ] - [ -0.0040151000000000, -0.0020697000000000, 0.0085175200000000 ] - [ 0.0004303400000000, 0.0000590700000000, 0.0004493600000000 ] - [ -0.0009969700000000, -0.0000337500000000, 0.0000558400000000 ] - [ -0.0043246900000000, -0.0072154500000000, 0.0008318500000000 ] - [ 0.0021133300000000, -0.0001051600000000, -0.0004378500000000 ] - [ -0.0000844800000000, 0.0010476800000000, -0.0009126600000000 ] - [ -0.0025368400000000, 0.0000480700000000, 0.0007460800000000 ] - [ -0.0205938200000000, 0.0167849700000000, 0.0087474300000000 ] - [ -0.0297045400000000, 0.0155194200000000, -0.0156482400000000 ] - [ 0.0035293900000000, -0.0016968200000000, -0.0015706800000000 ] - [ -0.0033087100000000, 0.0015296000000000, -0.0014569000000000 ] - [ 0.0054845600000000, 0.0011378100000000, -0.0028238500000000 ] - [ 0.0014500900000000, -0.0008162200000000, 0.0011018600000000 ] - [ 0.0008856500000000, 0.0000377300000000, 0.0000164100000000 ] - [ 0.0001672300000000, -0.0001648200000000, 0.0004688900000000 ] - [ -0.0008855100000000, 0.0001824500000000, -0.0002629500000000 ] - [ -0.0000872400000000, -0.0004759400000000, 0.0005206800000000 ] - [ 0.0016498200000000, 0.0100380200000000, -0.0067704500000000 ] - [ 0.0005931200000000, -0.0011517300000000, -0.0006326600000000 ] - [ 0.0026257800000000, 0.0019343300000000, 0.0017578600000000 ] - [ 0.0007878800000000, -0.0005268400000000, -0.0014375400000000 ] - [ 0.0032656200000000, 0.0018123900000000, 0.0000919900000000 ] - [ -0.0009932200000000, 0.0008762300000000, -0.0000704000000000 ] - [ -0.0002536600000000, 0.0009480500000000, 0.0009855200000000 ] - [ 0.0008474500000000, 0.0000814800000000, 0.0001929300000000 ] - [ 0.0022574800000000, -0.0007624000000000, 0.0004108300000000 ] - [ 0.0051699600000000, -0.0063983200000000, 0.0057933500000000 ] - [ 0.0006213100000000, 0.0001714400000000, -0.0001198800000000 ] - [ 0.0019201000000000, -0.0007345300000000, -0.0007530000000000 ] - [ 0.0004983900000000, 0.0016214500000000, 0.0012062800000000 ] - [ -0.0005505700000000, -0.0011762300000000, -0.0006761000000000 ] - [ -0.0049114800000000, 0.0012694400000000, -0.0021575900000000 ] - [ 0.0062412600000000, 0.0000705100000000, 0.0036866900000000 ] - [ 0.0009397000000000, 0.0005662800000000, 0.0009316400000000 ] - [ -0.0464895600000000, -0.0228088000000000, -0.0371535000000000 ] - [ -0.0026987600000000, -0.0003585800000000, 0.0001776300000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014583800000000, 0.0013935100000000, -0.0057476200000000 ] - [ -0.0007670700000000, 0.0009843800000000, 0.0001138500000000 ] - [ 0.0043976400000000, 0.0043976400000000, 0.0212137900000000 ] - [ -0.0000039900000000, 0.0000646800000000, 0.0000382400000000 ] - [ 0.0000170500000000, 0.0015005600000000, -0.0012871500000000 ] - [ -0.0068382700000000, -0.0068382700000000, 0.0002651400000000 ] - [ 0.0013935100000000, 0.0014583800000000, -0.0057476200000000 ] - [ -0.0006815900000000, 0.0007194300000000, 0.0006710000000000 ] - [ -0.0009361600000000, 0.0012713300000000, 0.0027139800000000 ] - [ 0.0000646800000000, -0.0000039900000000, 0.0000382400000000 ] - [ 0.0007194300000000, -0.0006815900000000, 0.0006710000000000 ] - [ -0.0001588800000000, 0.0000255800000000, 0.0002148000000000 ] - [ -0.0511520700000000, -0.0511520700000000, -0.1202650100000000 ] - [ 0.0001441500000000, -0.0006992500000000, -0.0006290700000000 ] - [ 0.0006878600000000, 0.0026463600000000, 0.0003666100000000 ] - [ -0.0004002900000000, 0.0010765900000000, -0.0008987900000000 ] - [ -0.0008687400000000, 0.0000410200000000, 0.0008818200000000 ] - [ -0.0006992500000000, 0.0001441500000000, -0.0006290700000000 ] - [ -0.0005485600000000, 0.0004534800000000, 0.0010100200000000 ] - [ -0.0002034400000000, 0.0001227300000000, 0.0003705000000000 ] - [ 0.0000410200000000, -0.0008687400000000, 0.0008818200000000 ] - [ -0.0022114300000000, 0.0018841800000000, 0.0012874600000000 ] - [ 0.0018841800000000, -0.0022114300000000, 0.0012874600000000 ] - [ 0.0002891900000000, 0.0002891900000000, 0.0016289200000000 ] - [ 0.0005366500000000, 0.0002307700000000, 0.0009675900000000 ] - [ 0.0000255800000000, -0.0001588800000000, 0.0002148000000000 ] - [ 0.0003343700000000, 0.0003343700000000, 0.0003950500000000 ] - [ -0.0003761000000000, 0.0004866100000000, 0.0001766800000000 ] - [ 0.0012713300000000, -0.0009361600000000, 0.0027139800000000 ] - [ -0.0024657800000000, -0.0024657800000000, -0.0010374100000000 ] - [ 0.0002307700000000, 0.0005366500000000, 0.0009675900000000 ] - [ -0.0027135400000000, 0.0053315600000000, -0.0034019000000000 ] - [ 0.0015005600000000, 0.0000170500000000, -0.0012871500000000 ] - [ 0.0004866100000000, -0.0003761000000000, 0.0001766800000000 ] - [ 0.0053315600000000, -0.0027135400000000, -0.0034019000000000 ] - [ 0.0009843800000000, -0.0007670700000000, 0.0001138500000000 ] - [ 0.0002121900000000, 0.0002121900000000, 0.0008905300000000 ] - [ 0.0002753800000000, -0.0001219700000000, 0.0010318700000000 ] - [ 0.0001227300000000, -0.0002034400000000, 0.0003705000000000 ] - [ 0.0004534800000000, -0.0005485600000000, 0.0010100200000000 ] - [ -0.0020822500000000, -0.0085347700000000, 0.0060501000000000 ] - [ -0.0001219700000000, 0.0002753800000000, 0.0010318700000000 ] - [ 0.0010765900000000, -0.0004002900000000, -0.0008987900000000 ] - [ 0.0026463600000000, 0.0006878600000000, 0.0003666100000000 ] - [ -0.0085347700000000, -0.0020822500000000, 0.0060501000000000 ] - [ -0.0005328500000000, 0.0000535400000000, -0.0004194800000000 ] - [ 0.0000535400000000, -0.0005328500000000, -0.0004194800000000 ] - [ 0.0007964800000000, 0.0007964800000000, -0.0086000500000000 ] - [ 0.0003215700000000, -0.0001967300000000, -0.0021865800000000 ] - [ -0.0001967300000000, 0.0003215700000000, -0.0021865800000000 ] - [ 0.0002357100000000, -0.0003020600000000, 0.0014531300000000 ] - [ -0.0058922000000000, 0.0116572700000000, 0.0151279200000000 ] - [ 0.0116572700000000, -0.0058922000000000, 0.0151279200000000 ] - [ -0.0003020600000000, 0.0002357100000000, 0.0014531300000000 ] - [ 0.0018313200000000, 0.0012684200000000, 0.0038241100000000 ] - [ 0.0012684200000000, 0.0018313200000000, 0.0038241100000000 ] - [ -0.0009525600000000, 0.0009538900000000, -0.0014258200000000 ] - [ -0.0001045600000000, 0.0000774200000000, -0.0011463900000000 ] - [ 0.0000774200000000, -0.0001045600000000, -0.0011463900000000 ] - [ 0.0009538900000000, -0.0009525600000000, -0.0014258200000000 ] - [ -0.0018685100000000, 0.0017585800000000, -0.0021257200000000 ] - [ 0.0031583100000000, 0.0031583100000000, 0.0122250200000000 ] - [ 0.0012510200000000, -0.0004678900000000, -0.0005041100000000 ] - [ -0.0009348500000000, -0.0009348500000000, 0.0009338500000000 ] - [ 0.0004063100000000, -0.0011414700000000, 0.0013421200000000 ] - [ 0.0017266500000000, 0.0017266500000000, 0.0005975500000000 ] - [ 0.0001156500000000, -0.0009268700000000, -0.0013050900000000 ] - [ -0.0008311600000000, -0.0013402700000000, 0.0018974600000000 ] - [ -0.0003160500000000, -0.0003160500000000, -0.0004623100000000 ] - [ -0.0011414700000000, 0.0004063100000000, 0.0013421200000000 ] - [ -0.0004678900000000, 0.0012510200000000, -0.0005041100000000 ] - [ 0.0009362400000000, 0.0009362400000000, -0.0015797500000000 ] - [ 0.0017585800000000, -0.0018685100000000, -0.0021257200000000 ] - [ -0.0059514600000000, -0.0059514600000000, -0.0050375800000000 ] - [ 0.0006672000000000, -0.0003283200000000, -0.0030666700000000 ] - [ 0.0045012000000000, 0.0045012000000000, -0.0052661800000000 ] - [ -0.0013402700000000, -0.0008311600000000, 0.0018974600000000 ] - [ -0.0009268700000000, 0.0001156500000000, -0.0013050900000000 ] - [ 0.0455495100000000, 0.0455495100000000, 0.0733087300000000 ] - [ -0.0003283200000000, 0.0006672000000000, -0.0030666700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014003200000000, -0.0013734700000000, 0.0056934000000000 ] - [ 0.0007830300000000, -0.0010185600000000, -0.0000721000000000 ] - [ -0.0044172700000000, -0.0044172700000000, -0.0215689000000000 ] - [ 0.0000320200000000, -0.0000884400000000, -0.0000163100000000 ] - [ -0.0000002300000000, -0.0014566800000000, 0.0012442300000000 ] - [ 0.0067425500000000, 0.0067425500000000, -0.0002837100000000 ] - [ -0.0013734700000000, -0.0014003200000000, 0.0056934000000000 ] - [ 0.0007149300000000, -0.0007539200000000, -0.0006500700000000 ] - [ 0.0009760700000000, -0.0012619200000000, -0.0027570700000000 ] - [ -0.0000884400000000, 0.0000320200000000, -0.0000163100000000 ] - [ -0.0007539200000000, 0.0007149300000000, -0.0006500700000000 ] - [ 0.0001288200000000, -0.0000039400000000, -0.0001891600000000 ] - [ 0.0496014400000000, 0.0496014400000000, 0.1195191200000000 ] - [ -0.0001333500000000, 0.0006955700000000, 0.0006086300000000 ] - [ -0.0007076700000000, -0.0026794300000000, -0.0003517300000000 ] - [ 0.0003819500000000, -0.0010503300000000, 0.0008881900000000 ] - [ 0.0008718700000000, -0.0000526700000000, -0.0008987100000000 ] - [ 0.0006955700000000, -0.0001333500000000, 0.0006086300000000 ] - [ 0.0005586700000000, -0.0004656900000000, -0.0010213800000000 ] - [ 0.0001891000000000, -0.0001351600000000, -0.0003553300000000 ] - [ -0.0000526700000000, 0.0008718700000000, -0.0008987100000000 ] - [ 0.0022139600000000, -0.0018592300000000, -0.0012801100000000 ] - [ -0.0018592300000000, 0.0022139600000000, -0.0012801100000000 ] - [ -0.0003084100000000, -0.0003084100000000, -0.0016136300000000 ] - [ -0.0005662000000000, -0.0002460100000000, -0.0009983700000000 ] - [ -0.0000039400000000, 0.0001288200000000, -0.0001891600000000 ] - [ -0.0002934300000000, -0.0002934300000000, -0.0004114700000000 ] - [ 0.0004160300000000, -0.0005116800000000, -0.0001362700000000 ] - [ -0.0012619200000000, 0.0009760700000000, -0.0027570700000000 ] - [ 0.0024372000000000, 0.0024372000000000, 0.0010116100000000 ] - [ -0.0002460100000000, -0.0005662000000000, -0.0009983700000000 ] - [ 0.0027563800000000, -0.0054257200000000, 0.0033196900000000 ] - [ -0.0014566800000000, -0.0000002300000000, 0.0012442300000000 ] - [ -0.0005116800000000, 0.0004160300000000, -0.0001362700000000 ] - [ -0.0054257200000000, 0.0027563800000000, 0.0033196900000000 ] - [ -0.0010185600000000, 0.0007830300000000, -0.0000721000000000 ] - [ -0.0001993900000000, -0.0001993900000000, -0.0008737400000000 ] - [ -0.0002870300000000, 0.0001356200000000, -0.0010478800000000 ] - [ -0.0001351600000000, 0.0001891000000000, -0.0003553300000000 ] - [ -0.0004656900000000, 0.0005586700000000, -0.0010213800000000 ] - [ 0.0020911100000000, 0.0085754000000000, -0.0060917500000000 ] - [ 0.0001356200000000, -0.0002870300000000, -0.0010478800000000 ] - [ -0.0010503300000000, 0.0003819500000000, 0.0008881900000000 ] - [ -0.0026794300000000, -0.0007076700000000, -0.0003517300000000 ] - [ 0.0085754000000000, 0.0020911100000000, -0.0060917500000000 ] - [ 0.0005488800000000, -0.0000338700000000, 0.0004354400000000 ] - [ -0.0000338700000000, 0.0005488800000000, 0.0004354400000000 ] - [ -0.0008252700000000, -0.0008252700000000, 0.0085094500000000 ] - [ -0.0003135400000000, 0.0001943200000000, 0.0021864300000000 ] - [ 0.0001943200000000, -0.0003135400000000, 0.0021864300000000 ] - [ -0.0002294400000000, 0.0002926300000000, -0.0014360300000000 ] - [ 0.0063217400000000, -0.0123175600000000, -0.0153215100000000 ] - [ -0.0123175600000000, 0.0063217400000000, -0.0153215100000000 ] - [ 0.0002926300000000, -0.0002294400000000, -0.0014360300000000 ] - [ -0.0018218900000000, -0.0012675600000000, -0.0038325200000000 ] - [ -0.0012675600000000, -0.0018218900000000, -0.0038325200000000 ] - [ 0.0009533300000000, -0.0009565300000000, 0.0014189600000000 ] - [ 0.0001022400000000, -0.0000764300000000, 0.0011466200000000 ] - [ -0.0000764300000000, 0.0001022400000000, 0.0011466200000000 ] - [ -0.0009565300000000, 0.0009533300000000, 0.0014189600000000 ] - [ 0.0018939400000000, -0.0017819100000000, 0.0020962100000000 ] - [ -0.0032361200000000, -0.0032361200000000, -0.0119837900000000 ] - [ -0.0012963500000000, 0.0005100300000000, 0.0005046300000000 ] - [ 0.0009062300000000, 0.0009062300000000, -0.0008902900000000 ] - [ -0.0004060300000000, 0.0011314800000000, -0.0013525100000000 ] - [ -0.0017185000000000, -0.0017185000000000, -0.0005873900000000 ] - [ -0.0001128700000000, 0.0009143200000000, 0.0013016700000000 ] - [ 0.0008365200000000, 0.0013239600000000, -0.0019295800000000 ] - [ 0.0003182600000000, 0.0003182600000000, 0.0004540000000000 ] - [ 0.0011314800000000, -0.0004060300000000, -0.0013525100000000 ] - [ 0.0005100300000000, -0.0012963500000000, 0.0005046300000000 ] - [ -0.0009158000000000, -0.0009158000000000, 0.0015973700000000 ] - [ -0.0017819100000000, 0.0018939400000000, 0.0020962100000000 ] - [ 0.0059487700000000, 0.0059487700000000, 0.0050565300000000 ] - [ -0.0006657500000000, 0.0003132600000000, 0.0030688600000000 ] - [ -0.0045152600000000, -0.0045152600000000, 0.0052744600000000 ] - [ 0.0013239600000000, 0.0008365200000000, -0.0019295800000000 ] - [ 0.0009143200000000, -0.0001128700000000, 0.0013016700000000 ] - [ -0.0436248300000000, -0.0436248300000000, -0.0715587900000000 ] - [ 0.0003132600000000, -0.0006657500000000, 0.0030688600000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013858700000000, -0.0000819300000000, 0.0037903600000000 ] - [ -0.0021084400000000, -0.0018777600000000, 0.0029568900000000 ] - [ -0.0038644500000000, -0.0021028300000000, -0.0018178600000000 ] - [ -0.0010248700000000, 0.0001961700000000, -0.0002583000000000 ] - [ -0.0005091500000000, -0.0000501200000000, -0.0001750000000000 ] - [ 0.0029129300000000, 0.0064444500000000, 0.0075855500000000 ] - [ -0.0021235200000000, 0.0018501600000000, 0.0029261900000000 ] - [ 0.0027820000000000, -0.0065521500000000, 0.0077179100000000 ] - [ -0.0046623100000000, 0.0007264700000000, 0.0003355600000000 ] - [ -0.0010004800000000, 0.0053266200000000, -0.0075475800000000 ] - [ 0.0009478500000000, 0.0016316300000000, -0.0021395900000000 ] - [ -0.0046899200000000, -0.0006885000000000, 0.0003843400000000 ] - [ -0.0021146700000000, -0.0010453200000000, 0.0003246900000000 ] - [ 0.0008843400000000, -0.0009501300000000, 0.0008043400000000 ] - [ -0.0021907100000000, 0.0009091900000000, -0.0004341900000000 ] - [ -0.0011517900000000, 0.0004793100000000, -0.0000202600000000 ] - [ 0.0205660600000000, 0.0146677400000000, 0.0058840300000000 ] - [ -0.0021818800000000, -0.0009178100000000, -0.0004393900000000 ] - [ -0.0014407200000000, 0.0009496300000000, 0.0001789200000000 ] - [ -0.0014560900000000, -0.0009548100000000, 0.0001904200000000 ] - [ 0.0033115900000000, 0.0011503600000000, 0.0018188300000000 ] - [ 0.0153274700000000, 0.0154419400000000, -0.0091582800000000 ] - [ -0.0035200000000000, -0.0002883900000000, -0.0000423400000000 ] - [ 0.0208121800000000, -0.0153238200000000, 0.0063301500000000 ] - [ -0.0010628300000000, -0.0002132800000000, -0.0002942600000000 ] - [ 0.0004697900000000, -0.0049485000000000, 0.0023593500000000 ] - [ 0.0009821600000000, -0.0016183300000000, -0.0021710700000000 ] - [ 0.0014111000000000, 0.0000559400000000, 0.0038229300000000 ] - [ -0.0007630400000000, -0.0051947100000000, -0.0074595700000000 ] - [ -0.0010109500000000, -0.0005113800000000, -0.0000673900000000 ] - [ 0.0004391200000000, 0.0049304100000000, 0.0023224500000000 ] - [ -0.0009718400000000, 0.0004734900000000, -0.0000469200000000 ] - [ 0.0006609900000000, 0.0003898100000000, -0.0008893500000000 ] - [ -0.0005295600000000, 0.0000873800000000, -0.0001383500000000 ] - [ -0.0039005300000000, 0.0021345300000000, -0.0017962100000000 ] - [ 0.0006273100000000, -0.0003698200000000, -0.0008539900000000 ] - [ 0.0033173200000000, -0.0011389100000000, 0.0018329800000000 ] - [ -0.0035325300000000, 0.0003032800000000, -0.0000572100000000 ] - [ 0.0038198200000000, 0.0028261800000000, -0.0014570500000000 ] - [ 0.0151235600000000, -0.0148463800000000, -0.0087923000000000 ] - [ -0.0008808700000000, -0.0001764500000000, 0.0000968200000000 ] - [ 0.0038366800000000, -0.0028468200000000, -0.0014616200000000 ] - [ 0.0025492800000000, -0.0002383500000000, -0.0016899500000000 ] - [ 0.0025371400000000, 0.0002280200000000, -0.0016875400000000 ] - [ -0.0021249200000000, 0.0010502000000000, 0.0003092900000000 ] - [ -0.0011416900000000, -0.0004619900000000, -0.0000121200000000 ] - [ 0.0008967600000000, 0.0009604500000000, 0.0008150000000000 ] - [ -0.0008935400000000, 0.0001603700000000, 0.0001104100000000 ] - [ -0.0963102100000000, -0.0000417900000000, -0.0000017300000000 ] - [ 0.0074350100000000, -0.0093169200000000, -0.0005282900000000 ] - [ 0.0032125100000000, 0.0001688400000000, 0.0000706200000000 ] - [ 0.0038110800000000, 0.0000002200000000, 0.0003702200000000 ] - [ 0.0003732100000000, 0.0011760700000000, 0.0001759200000000 ] - [ -0.0107082500000000, 0.0005342200000000, -0.0017552700000000 ] - [ 0.0014862800000000, -0.0000001800000000, 0.0000001500000000 ] - [ 0.0003759200000000, -0.0011704900000000, 0.0001744900000000 ] - [ -0.0107348400000000, -0.0005430600000000, -0.0017747100000000 ] - [ -0.0041634100000000, 0.0000018800000000, -0.0001742500000000 ] - [ 0.0074249000000000, 0.0092417300000000, -0.0005496200000000 ] - [ 0.0032147300000000, -0.0001817300000000, 0.0000765400000000 ] - [ 0.0008374300000000, 0.0003139200000000, 0.0010128500000000 ] - [ 0.0114159100000000, 0.0021150000000000, -0.0115116300000000 ] - [ 0.0014658700000000, 0.0009166200000000, -0.0016144000000000 ] - [ 0.0008228200000000, -0.0003350900000000, 0.0010413400000000 ] - [ 0.0000355600000000, 0.0017005100000000, -0.0006178300000000 ] - [ -0.0167808400000000, -0.0015364400000000, 0.0034702200000000 ] - [ 0.0023150700000000, -0.0000000400000000, -0.0000174500000000 ] - [ 0.0000329100000000, -0.0017074800000000, -0.0006181400000000 ] - [ -0.0167434500000000, 0.0015699100000000, 0.0034222800000000 ] - [ -0.0022532400000000, -0.0000011000000000, 0.0000984400000000 ] - [ 0.0105129600000000, 0.0038184100000000, 0.0133689600000000 ] - [ 0.0014975200000000, -0.0008940500000000, -0.0015967800000000 ] - [ 0.0113576400000000, -0.0020857700000000, -0.0114562100000000 ] - [ 0.0105190700000000, -0.0038616800000000, 0.0134875300000000 ] - [ 0.0080340000000000, 0.0181893200000000, -0.0016619600000000 ] - [ 0.0036049900000000, 0.0008608900000000, -0.0000469900000000 ] - [ -0.0058456200000000, -0.0000016600000000, -0.0015611500000000 ] - [ 0.0080066100000000, -0.0180528300000000, -0.0015990600000000 ] - [ 0.0036047100000000, -0.0008540700000000, -0.0000476800000000 ] - [ 0.0073930900000000, 0.0000016000000000, -0.0016261300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012595800000000, 0.0028914400000000, 0.0011986300000000 ] - [ -0.0011895500000000, 0.0023760000000000, -0.0004262000000000 ] - [ 0.0004656500000000, 0.0024119500000000, -0.0012060300000000 ] - [ 0.0002141200000000, -0.0014169600000000, -0.0003137300000000 ] - [ -0.0002373600000000, -0.0010896300000000, 0.0003623700000000 ] - [ 0.0068716800000000, 0.0068328000000000, -0.0067170300000000 ] - [ 0.0011895500000000, 0.0023760000000000, 0.0004262000000000 ] - [ -0.0068716800000000, 0.0068328000000000, 0.0067170300000000 ] - [ 0.0012343000000000, 0.0029122000000000, 0.0012234300000000 ] - [ 0.0066250700000000, 0.0070017300000000, 0.0068497900000000 ] - [ 0.0026790300000000, -0.0066069600000000, 0.0010096800000000 ] - [ -0.0012343000000000, 0.0029122000000000, -0.0012234300000000 ] - [ 0.0001105800000000, 0.0000873300000000, -0.0001883500000000 ] - [ -0.0002653600000000, -0.0014161000000000, 0.0010869000000000 ] - [ -0.0002009600000000, 0.0000779000000000, -0.0001012400000000 ] - [ -0.0000832600000000, -0.0001600600000000, 0.0000343900000000 ] - [ 0.0165970200000000, 0.0285502700000000, 0.0114693000000000 ] - [ 0.0002009600000000, 0.0000779000000000, 0.0001012400000000 ] - [ 0.0010981400000000, -0.0014279100000000, 0.0002534600000000 ] - [ -0.0010981400000000, -0.0014279100000000, -0.0002534600000000 ] - [ 0.0015187900000000, -0.0054679900000000, -0.0012611700000000 ] - [ 0.0125171700000000, 0.0297186400000000, -0.0176491400000000 ] - [ 0.0015613900000000, 0.0014485100000000, -0.0007363600000000 ] - [ -0.0165970200000000, 0.0285502700000000, -0.0114693000000000 ] - [ -0.0002141200000000, -0.0014169600000000, 0.0003137300000000 ] - [ -0.0009934600000000, -0.0066175400000000, 0.0027166100000000 ] - [ -0.0026790300000000, -0.0066069600000000, -0.0010096800000000 ] - [ 0.0012595800000000, 0.0028914400000000, -0.0011986300000000 ] - [ -0.0066250700000000, 0.0070017300000000, -0.0068497900000000 ] - [ -0.0003940300000000, -0.0011211000000000, -0.0002588500000000 ] - [ 0.0009934600000000, -0.0066175400000000, -0.0027166100000000 ] - [ 0.0003940300000000, -0.0011211000000000, 0.0002588500000000 ] - [ 0.0003492800000000, -0.0013965400000000, 0.0001819400000000 ] - [ 0.0002373600000000, -0.0010896300000000, -0.0003623700000000 ] - [ -0.0004656500000000, 0.0024119500000000, 0.0012060300000000 ] - [ -0.0003492800000000, -0.0013965400000000, -0.0001819400000000 ] - [ -0.0015187900000000, -0.0054679900000000, 0.0012611700000000 ] - [ -0.0015613900000000, 0.0014485100000000, 0.0007363600000000 ] - [ 0.0012746600000000, -0.0054971700000000, 0.0015410200000000 ] - [ -0.0125171700000000, 0.0297186400000000, 0.0176491400000000 ] - [ 0.0000427600000000, -0.0001727800000000, 0.0000707300000000 ] - [ -0.0012746600000000, -0.0054971700000000, -0.0015410200000000 ] - [ 0.0007492400000000, 0.0014404300000000, 0.0015500200000000 ] - [ -0.0007492400000000, 0.0014404300000000, -0.0015500200000000 ] - [ -0.0001105800000000, 0.0000873300000000, 0.0001883500000000 ] - [ 0.0000832600000000, -0.0001600600000000, -0.0000343900000000 ] - [ 0.0002653600000000, -0.0014161000000000, -0.0010869000000000 ] - [ -0.0000427600000000, -0.0001727800000000, -0.0000707300000000 ] - [ 0.0000000000000000, -0.1723660700000000, 0.0000000000000000 ] - [ -0.0117334700000000, 0.0074160700000000, 0.0017716600000000 ] - [ -0.0000736200000000, 0.0003754100000000, 0.0008623900000000 ] - [ 0.0000000000000000, -0.0011645200000000, 0.0000000000000000 ] - [ 0.0008620300000000, 0.0003738600000000, 0.0000732300000000 ] - [ -0.0017585600000000, 0.0074439600000000, -0.0118095200000000 ] - [ 0.0000000000000000, 0.0006852500000000, 0.0000000000000000 ] - [ -0.0008620300000000, 0.0003738600000000, -0.0000732300000000 ] - [ 0.0017585600000000, 0.0074439600000000, 0.0118095200000000 ] - [ 0.0000000000000000, 0.0097408100000000, 0.0000000000000000 ] - [ 0.0117334700000000, 0.0074160700000000, -0.0017716600000000 ] - [ 0.0000736200000000, 0.0003754100000000, -0.0008623900000000 ] - [ -0.0003117800000000, 0.0045666600000000, -0.0006071400000000 ] - [ -0.0004767300000000, -0.0142028700000000, -0.0003117100000000 ] - [ 0.0005889700000000, 0.0045855000000000, -0.0003399300000000 ] - [ 0.0003117800000000, 0.0045666600000000, 0.0006071400000000 ] - [ 0.0008528600000000, 0.0001958500000000, -0.0001155000000000 ] - [ -0.0021333700000000, 0.0157311200000000, 0.0143582100000000 ] - [ 0.0000000000000000, 0.0020137700000000, 0.0000000000000000 ] - [ -0.0008528600000000, 0.0001958500000000, 0.0001155000000000 ] - [ 0.0021333700000000, 0.0157311200000000, -0.0143582100000000 ] - [ 0.0000000000000000, 0.0020131400000000, 0.0000000000000000 ] - [ 0.0003611900000000, -0.0142298500000000, -0.0004737200000000 ] - [ -0.0005889700000000, 0.0045855000000000, 0.0003399300000000 ] - [ 0.0004767300000000, -0.0142028700000000, 0.0003117100000000 ] - [ -0.0003611900000000, -0.0142298500000000, 0.0004737200000000 ] - [ 0.0145384100000000, 0.0158185500000000, 0.0021037600000000 ] - [ 0.0001133800000000, 0.0001942900000000, 0.0008521900000000 ] - [ 0.0000000000000000, -0.0020884400000000, 0.0000000000000000 ] - [ -0.0145384100000000, 0.0158185500000000, -0.0021037600000000 ] - [ -0.0001133800000000, 0.0001942900000000, -0.0008521900000000 ] - [ 0.0000000000000000, -0.0020879500000000, 0.0000000000000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016917600000000, -0.0011703600000000, 0.0008599200000000 ] - [ -0.0019322400000000, -0.0008215200000000, 0.0007491300000000 ] - [ 0.0034473400000000, 0.0028508700000000, 0.0007324500000000 ] - [ 0.0034473400000000, 0.0007324500000000, 0.0028508700000000 ] - [ -0.0019322400000000, 0.0007491300000000, -0.0008215200000000 ] - [ 0.0016917600000000, 0.0008599200000000, -0.0011703600000000 ] - [ -0.0012831800000000, -0.0041582300000000, -0.0041582300000000 ] - [ -0.0046783100000000, 0.0037081300000000, -0.0014736100000000 ] - [ 0.0024616900000000, -0.0019390400000000, 0.0000230200000000 ] - [ -0.0008553900000000, -0.0007159800000000, -0.0007159800000000 ] - [ 0.0578494400000000, -0.0396904300000000, 0.0177493000000000 ] - [ -0.0012897100000000, -0.0004958500000000, 0.0005165900000000 ] - [ 0.0000965600000000, 0.0007599700000000, -0.0018779200000000 ] - [ -0.0006201300000000, -0.0012707100000000, 0.0064212200000000 ] - [ -0.0004992700000000, -0.0057992100000000, -0.0006198200000000 ] - [ -0.0004992700000000, -0.0006198200000000, -0.0057992100000000 ] - [ -0.0006013900000000, 0.0001560100000000, -0.0009302700000000 ] - [ -0.0015795100000000, -0.0001386400000000, -0.0001386400000000 ] - [ -0.0016407300000000, -0.0032082900000000, 0.0100090600000000 ] - [ -0.0026427100000000, -0.0009261500000000, 0.0019568000000000 ] - [ -0.0005307500000000, 0.0016359700000000, -0.0059572100000000 ] - [ 0.0009146300000000, -0.0017401400000000, -0.0017401400000000 ] - [ 0.0000965600000000, -0.0018779200000000, 0.0007599700000000 ] - [ -0.0006201300000000, 0.0064212200000000, -0.0012707100000000 ] - [ -0.0055976000000000, 0.0000401700000000, -0.0008774900000000 ] - [ 0.0026566000000000, 0.0012574900000000, -0.0030724100000000 ] - [ -0.0018310400000000, -0.0000185600000000, -0.0007986700000000 ] - [ -0.0018310400000000, -0.0007986700000000, -0.0000185600000000 ] - [ 0.0026566000000000, -0.0030724100000000, 0.0012574900000000 ] - [ -0.0055976000000000, -0.0008774900000000, 0.0000401700000000 ] - [ -0.0039493300000000, 0.0002312900000000, 0.0002312900000000 ] - [ 0.0024616900000000, 0.0000230200000000, -0.0019390400000000 ] - [ -0.0046783100000000, -0.0014736100000000, 0.0037081300000000 ] - [ 0.0293363100000000, 0.0116382400000000, 0.0116382400000000 ] - [ -0.0012897100000000, 0.0005165900000000, -0.0004958500000000 ] - [ 0.0578494400000000, 0.0177493000000000, -0.0396904300000000 ] - [ -0.0051705000000000, 0.0011549200000000, -0.0004887900000000 ] - [ -0.0019355800000000, -0.0017681000000000, 0.0004593800000000 ] - [ -0.0021173000000000, -0.0005347900000000, -0.0007341000000000 ] - [ -0.0021173000000000, -0.0007341000000000, -0.0005347900000000 ] - [ -0.0016407300000000, 0.0100090600000000, -0.0032082900000000 ] - [ 0.0119925400000000, -0.0067532100000000, -0.0067532100000000 ] - [ -0.0006013900000000, -0.0009302700000000, 0.0001560100000000 ] - [ -0.0005307500000000, -0.0059572100000000, 0.0016359700000000 ] - [ -0.0026427100000000, 0.0019568000000000, -0.0009261500000000 ] - [ -0.0050328000000000, -0.0011945600000000, -0.0011945600000000 ] - [ -0.0051705000000000, -0.0004887900000000, 0.0011549200000000 ] - [ -0.0019355800000000, 0.0004593800000000, -0.0017681000000000 ] - [ 0.0008357000000000, -0.0003315500000000, 0.0016067200000000 ] - [ -0.0142317000000000, -0.0021009500000000, 0.0038432000000000 ] - [ 0.0014799000000000, 0.0010236000000000, 0.0005902900000000 ] - [ 0.0014799000000000, 0.0005902900000000, 0.0010236000000000 ] - [ -0.0142317000000000, 0.0038432000000000, -0.0021009500000000 ] - [ 0.0008357000000000, 0.0016067200000000, -0.0003315500000000 ] - [ 0.0105184400000000, 0.0003638700000000, 0.0115258300000000 ] - [ 0.0045817800000000, 0.0009025900000000, 0.0003284300000000 ] - [ 0.0113542400000000, 0.0133709500000000, 0.0004964300000000 ] - [ 0.0113542400000000, 0.0004964300000000, 0.0133709500000000 ] - [ 0.0045817800000000, 0.0003284300000000, 0.0009025900000000 ] - [ 0.0105184400000000, 0.0115258300000000, 0.0003638700000000 ] - [ -0.1821701700000000, 0.0074639400000000, 0.0074639400000000 ] - [ -0.0046368300000000, 0.0021029800000000, 0.0021029800000000 ] - [ -0.0067128500000000, -0.0029052300000000, 0.0013455300000000 ] - [ 0.0045940800000000, -0.0021045100000000, -0.0002124200000000 ] - [ 0.0028986400000000, 0.0008541900000000, 0.0008541900000000 ] - [ 0.0007463600000000, -0.0013711200000000, 0.0010894800000000 ] - [ 0.0107636000000000, -0.0036866800000000, -0.0119168500000000 ] - [ -0.0029372000000000, 0.0124279900000000, 0.0124279900000000 ] - [ 0.0150193000000000, -0.0155107100000000, 0.0001381600000000 ] - [ 0.0150193000000000, 0.0001381600000000, -0.0155107100000000 ] - [ 0.0025870800000000, 0.0007023800000000, 0.0007023800000000 ] - [ 0.0091318200000000, -0.0013494700000000, -0.0013494700000000 ] - [ 0.0045940800000000, -0.0002124200000000, -0.0021045100000000 ] - [ -0.0067128500000000, 0.0013455300000000, -0.0029052300000000 ] - [ -0.0101264500000000, 0.0057386300000000, 0.0057386300000000 ] - [ 0.0107636000000000, -0.0119168500000000, -0.0036866800000000 ] - [ 0.0007463600000000, 0.0010894800000000, -0.0013711200000000 ] - [ 0.0025160800000000, 0.0009038000000000, 0.0009038000000000 ] - [ 0.0005318800000000, -0.0003325100000000, 0.0012671300000000 ] - [ 0.0005318800000000, 0.0012671300000000, -0.0003325100000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0017237200000000, 0.0011503100000000, -0.0008919200000000 ] - [ 0.0019571500000000, 0.0007897400000000, -0.0007208100000000 ] - [ -0.0034003300000000, -0.0027955300000000, -0.0007573200000000 ] - [ -0.0034003300000000, -0.0007573200000000, -0.0027955300000000 ] - [ 0.0019571500000000, -0.0007208100000000, 0.0007897400000000 ] - [ -0.0017237200000000, -0.0008919200000000, 0.0011503100000000 ] - [ 0.0012642800000000, 0.0041346300000000, 0.0041346300000000 ] - [ 0.0047056600000000, -0.0037385800000000, 0.0014905200000000 ] - [ -0.0024187300000000, 0.0019582700000000, -0.0000664500000000 ] - [ 0.0008309500000000, 0.0007567500000000, 0.0007567500000000 ] - [ -0.0596876200000000, 0.0419390400000000, -0.0190394700000000 ] - [ 0.0012542100000000, 0.0005186100000000, -0.0004798600000000 ] - [ -0.0000859600000000, -0.0007430800000000, 0.0018832500000000 ] - [ 0.0006075400000000, 0.0012779200000000, -0.0063947400000000 ] - [ 0.0005093200000000, 0.0058540500000000, 0.0006314200000000 ] - [ 0.0005093200000000, 0.0006314200000000, 0.0058540500000000 ] - [ 0.0006100600000000, -0.0001649600000000, 0.0009226600000000 ] - [ 0.0015927200000000, 0.0001272000000000, 0.0001272000000000 ] - [ 0.0016999300000000, 0.0031862800000000, -0.0099787500000000 ] - [ 0.0026316700000000, 0.0009156900000000, -0.0019406100000000 ] - [ 0.0005161800000000, -0.0016339500000000, 0.0059426000000000 ] - [ -0.0009098300000000, 0.0017600600000000, 0.0017600600000000 ] - [ -0.0000859600000000, 0.0018832500000000, -0.0007430800000000 ] - [ 0.0006075400000000, -0.0063947400000000, 0.0012779200000000 ] - [ 0.0055430600000000, -0.0000718200000000, 0.0008537700000000 ] - [ -0.0026433400000000, -0.0013022100000000, 0.0031288900000000 ] - [ 0.0018612400000000, 0.0000469100000000, 0.0007806400000000 ] - [ 0.0018612400000000, 0.0007806400000000, 0.0000469100000000 ] - [ -0.0026433400000000, 0.0031288900000000, -0.0013022100000000 ] - [ 0.0055430600000000, 0.0008537700000000, -0.0000718200000000 ] - [ 0.0039387400000000, -0.0002607900000000, -0.0002607900000000 ] - [ -0.0024187300000000, -0.0000664500000000, 0.0019582700000000 ] - [ 0.0047056600000000, 0.0014905200000000, -0.0037385800000000 ] - [ -0.0291923100000000, -0.0109350600000000, -0.0109350600000000 ] - [ 0.0012542100000000, -0.0004798600000000, 0.0005186100000000 ] - [ -0.0596876200000000, -0.0190394700000000, 0.0419390400000000 ] - [ 0.0051417600000000, -0.0011604700000000, 0.0004913800000000 ] - [ 0.0019220500000000, 0.0017713500000000, -0.0004662300000000 ] - [ 0.0021082500000000, 0.0005272100000000, 0.0007517400000000 ] - [ 0.0021082500000000, 0.0007517400000000, 0.0005272100000000 ] - [ 0.0016999300000000, -0.0099787500000000, 0.0031862800000000 ] - [ -0.0122137000000000, 0.0067406500000000, 0.0067406500000000 ] - [ 0.0006100600000000, 0.0009226600000000, -0.0001649600000000 ] - [ 0.0005161800000000, 0.0059426000000000, -0.0016339500000000 ] - [ 0.0026316700000000, -0.0019406100000000, 0.0009156900000000 ] - [ 0.0050584200000000, 0.0011937100000000, 0.0011937100000000 ] - [ 0.0051417600000000, 0.0004913800000000, -0.0011604700000000 ] - [ 0.0019220500000000, -0.0004662300000000, 0.0017713500000000 ] - [ -0.0008303600000000, 0.0003201500000000, -0.0016043200000000 ] - [ 0.0142024300000000, 0.0020989800000000, -0.0038366900000000 ] - [ -0.0014898500000000, -0.0010302300000000, -0.0006059500000000 ] - [ -0.0014898500000000, -0.0006059500000000, -0.0010302300000000 ] - [ 0.0142024300000000, -0.0038366900000000, 0.0020989800000000 ] - [ -0.0008303600000000, -0.0016043200000000, 0.0003201500000000 ] - [ -0.0105134200000000, -0.0003089400000000, -0.0114433900000000 ] - [ -0.0045741800000000, -0.0009078900000000, -0.0003211200000000 ] - [ -0.0114200200000000, -0.0134865100000000, -0.0004552000000000 ] - [ -0.0114200200000000, -0.0004552000000000, -0.0134865100000000 ] - [ -0.0045741800000000, -0.0003211200000000, -0.0009078900000000 ] - [ -0.0105134200000000, -0.0114433900000000, -0.0003089400000000 ] - [ 0.1857427900000000, -0.0090126200000000, -0.0090126200000000 ] - [ 0.0046603500000000, -0.0020866700000000, -0.0020866700000000 ] - [ 0.0066877800000000, 0.0029381800000000, -0.0013878400000000 ] - [ -0.0046155500000000, 0.0020848500000000, 0.0002302800000000 ] - [ -0.0028916600000000, -0.0008489100000000, -0.0008489100000000 ] - [ -0.0007441000000000, 0.0013735100000000, -0.0010987700000000 ] - [ -0.0107111700000000, 0.0036709400000000, 0.0117985500000000 ] - [ 0.0029817300000000, -0.0125134500000000, -0.0125134500000000 ] - [ -0.0150167500000000, 0.0155562400000000, -0.0001647300000000 ] - [ -0.0150167500000000, -0.0001647300000000, 0.0155562400000000 ] - [ -0.0025631800000000, -0.0007302400000000, -0.0007302400000000 ] - [ -0.0090927800000000, 0.0013839400000000, 0.0013839400000000 ] - [ -0.0046155500000000, 0.0002302800000000, 0.0020848500000000 ] - [ 0.0066877800000000, -0.0013878400000000, 0.0029381800000000 ] - [ 0.0102119300000000, -0.0057471300000000, -0.0057471300000000 ] - [ -0.0107111700000000, 0.0117985500000000, 0.0036709400000000 ] - [ -0.0007441000000000, -0.0010987700000000, 0.0013735100000000 ] - [ -0.0025157000000000, -0.0009141200000000, -0.0009141200000000 ] - [ -0.0005345600000000, 0.0003323200000000, -0.0012658200000000 ] - [ -0.0005345600000000, -0.0012658200000000, 0.0003323200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005677300000000, -0.0010757900000000, -0.0007106900000000 ] - [ -0.0107768100000000, 0.0188250900000000, -0.0065796900000000 ] - [ 0.0003303800000000, -0.0012573300000000, 0.0005551700000000 ] - [ -0.0010927200000000, 0.0003949600000000, -0.0001387100000000 ] - [ 0.0102919500000000, 0.0178495300000000, -0.0054851800000000 ] - [ 0.0008716100000000, 0.0009220200000000, 0.0002579300000000 ] - [ 0.0040364000000000, 0.0005518800000000, -0.0000956600000000 ] - [ -0.0043586300000000, 0.0021791700000000, 0.0030947100000000 ] - [ 0.0011275400000000, 0.0004066600000000, -0.0001748500000000 ] - [ -0.0004345500000000, -0.0043800700000000, -0.0037471300000000 ] - [ -0.0009126400000000, 0.0009613300000000, 0.0002643500000000 ] - [ 0.0000385000000000, -0.0005285700000000, -0.0037958600000000 ] - [ 0.0005347000000000, -0.0022480900000000, -0.0011342500000000 ] - [ 0.0009295800000000, -0.0013033200000000, -0.0000727100000000 ] - [ 0.0045084300000000, 0.0049219300000000, 0.0012738900000000 ] - [ -0.0045092000000000, 0.0049184700000000, 0.0012648400000000 ] - [ -0.0011767300000000, 0.0027012300000000, -0.0003274000000000 ] - [ -0.0453597900000000, 0.0472483900000000, 0.0240424600000000 ] - [ -0.0014351700000000, 0.0013435200000000, -0.0004128500000000 ] - [ -0.0009944800000000, 0.0019105700000000, 0.0036684700000000 ] - [ 0.0005627100000000, 0.0010012000000000, -0.0001197100000000 ] - [ -0.0003159500000000, -0.0008449700000000, -0.0000741700000000 ] - [ 0.0014405600000000, 0.0013506900000000, -0.0003952800000000 ] - [ -0.0005809100000000, 0.0009883400000000, -0.0001099200000000 ] - [ -0.0000599800000000, -0.0005411900000000, -0.0038389800000000 ] - [ 0.0002421000000000, -0.0007261100000000, 0.0006426700000000 ] - [ 0.0043877200000000, 0.0022194000000000, 0.0030732600000000 ] - [ -0.0038798200000000, -0.0038260400000000, -0.0008265700000000 ] - [ -0.0002324300000000, -0.0006893800000000, 0.0006062400000000 ] - [ -0.0013596700000000, -0.0052883900000000, -0.0015533700000000 ] - [ 0.0004282600000000, -0.0044166500000000, -0.0037809200000000 ] - [ -0.0002893000000000, -0.0012964400000000, 0.0005647300000000 ] - [ 0.0039001900000000, -0.0037986200000000, -0.0008788200000000 ] - [ -0.0040704700000000, 0.0005857600000000, -0.0000589500000000 ] - [ 0.0013334200000000, -0.0052445100000000, -0.0015551800000000 ] - [ 0.0005288800000000, -0.0010709800000000, -0.0006747200000000 ] - [ 0.0011818200000000, 0.0027107500000000, -0.0003144600000000 ] - [ 0.0009945800000000, 0.0019187200000000, 0.0036637200000000 ] - [ 0.0017241800000000, -0.0032806700000000, 0.0018153000000000 ] - [ -0.0017180200000000, -0.0032710000000000, 0.0018077200000000 ] - [ -0.0005238000000000, -0.0022644200000000, -0.0011381600000000 ] - [ 0.0003194600000000, -0.0008549900000000, -0.0000856400000000 ] - [ -0.0006766800000000, -0.0030696500000000, -0.0001878300000000 ] - [ -0.0009430300000000, -0.0013030100000000, -0.0000666400000000 ] - [ 0.0009572400000000, -0.0062283700000000, 0.0013357100000000 ] - [ 0.0438095700000000, 0.0464475900000000, 0.0228096100000000 ] - [ 0.0006775500000000, -0.0030655700000000, -0.0001754400000000 ] - [ -0.0009559000000000, -0.0062300800000000, 0.0013296800000000 ] - [ 0.0017064300000000, 0.0002014200000000, -0.0008581200000000 ] - [ 0.0000035600000000, -0.0022581600000000, 0.0000176700000000 ] - [ 0.0016337700000000, -0.0167428000000000, 0.0021048200000000 ] - [ -0.0182102400000000, 0.0158176700000000, 0.0015766400000000 ] - [ -0.0000002000000000, 0.0023119200000000, 0.0000985900000000 ] - [ -0.0006129400000000, 0.0036050200000000, -0.0001101000000000 ] - [ 0.0180347200000000, 0.0157343800000000, 0.0015294000000000 ] - [ 0.0000003900000000, 0.0073858000000000, 0.0015614200000000 ] - [ 0.0006225800000000, 0.0036092000000000, -0.0001186900000000 ] - [ -0.0017008200000000, 0.0001949100000000, -0.0008569600000000 ] - [ -0.0000051900000000, -0.0058483200000000, -0.0016256800000000 ] - [ -0.0016263100000000, -0.0167810000000000, 0.0021321700000000 ] - [ 0.0008678900000000, 0.0007376900000000, 0.0013627200000000 ] - [ -0.0008357100000000, 0.0007532100000000, 0.0013824600000000 ] - [ 0.0008979000000000, 0.0005480400000000, -0.0003439800000000 ] - [ -0.0124953900000000, 0.0149560000000000, -0.0154533700000000 ] - [ 0.0022253100000000, -0.1633097500000000, -0.0362008600000000 ] - [ -0.0017851500000000, -0.0044917900000000, -0.0002739900000000 ] - [ 0.0026620000000000, 0.0003440400000000, 0.0001796800000000 ] - [ 0.0000040900000000, -0.0055321000000000, 0.0000004500000000 ] - [ 0.0017936500000000, -0.0044955800000000, -0.0002698900000000 ] - [ -0.0038379700000000, 0.0013437500000000, 0.0017847100000000 ] - [ 0.0057518900000000, 0.0107437800000000, 0.0118860900000000 ] - [ -0.0057341900000000, 0.0107318000000000, 0.0118292200000000 ] - [ 0.0124446000000000, 0.0150798100000000, -0.0156130600000000 ] - [ -0.0009200500000000, 0.0005195400000000, -0.0003211100000000 ] - [ -0.0000016000000000, 0.0016128700000000, -0.0003794800000000 ] - [ -0.0001836000000000, 0.0054716700000000, -0.0002793700000000 ] - [ 0.0038669900000000, 0.0013388700000000, 0.0017939700000000 ] - [ -0.0000053800000000, 0.0063493300000000, 0.0000001500000000 ] - [ 0.0001717700000000, 0.0054697800000000, -0.0002724800000000 ] - [ -0.0026657300000000, 0.0003459900000000, 0.0001762800000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018780300000000, -0.0006045400000000, -0.0013900200000000 ] - [ 0.0299261200000000, -0.0161855500000000, 0.0161855500000000 ] - [ -0.0008873100000000, 0.0000131100000000, -0.0002740900000000 ] - [ -0.0008873100000000, -0.0002740900000000, 0.0000131100000000 ] - [ 0.0299261200000000, 0.0161855500000000, -0.0161855500000000 ] - [ -0.0018780300000000, -0.0013900200000000, -0.0006045400000000 ] - [ -0.0021202100000000, 0.0011159600000000, 0.0011159600000000 ] - [ 0.0013457600000000, -0.0008784400000000, 0.0004197300000000 ] - [ -0.0008873100000000, 0.0002740900000000, -0.0000131100000000 ] - [ 0.0006961500000000, -0.0000327500000000, -0.0000327500000000 ] - [ -0.0018780300000000, 0.0013900200000000, 0.0006045400000000 ] - [ 0.0030469900000000, 0.0013314500000000, 0.0013671100000000 ] - [ -0.0007848100000000, 0.0007609300000000, 0.0004118600000000 ] - [ -0.0009412100000000, 0.0009290000000000, -0.0008777700000000 ] - [ -0.0052609700000000, 0.0021329500000000, -0.0021329500000000 ] - [ -0.0052609700000000, -0.0021329500000000, 0.0021329500000000 ] - [ 0.0005594800000000, -0.0003624700000000, -0.0006840700000000 ] - [ 0.0714564900000000, -0.0368609700000000, -0.0368609700000000 ] - [ -0.0007848100000000, -0.0004118600000000, -0.0007609300000000 ] - [ 0.0002424100000000, -0.0008440000000000, 0.0000856500000000 ] - [ -0.0009412100000000, 0.0008777700000000, -0.0009290000000000 ] - [ -0.0004499800000000, -0.0001884000000000, -0.0001884000000000 ] - [ -0.0007848100000000, 0.0004118600000000, 0.0007609300000000 ] - [ -0.0009412100000000, -0.0008777700000000, 0.0009290000000000 ] - [ 0.0030469900000000, -0.0013314500000000, -0.0013671100000000 ] - [ -0.0005074100000000, -0.0004000000000000, 0.0004000000000000 ] - [ 0.0013457600000000, 0.0008784400000000, -0.0004197300000000 ] - [ 0.0013457600000000, -0.0004197300000000, 0.0008784400000000 ] - [ -0.0005074100000000, 0.0004000000000000, -0.0004000000000000 ] - [ 0.0030469900000000, -0.0013671100000000, -0.0013314500000000 ] - [ 0.0006961500000000, 0.0000327500000000, 0.0000327500000000 ] - [ -0.0008873100000000, -0.0000131100000000, 0.0002740900000000 ] - [ 0.0013457600000000, 0.0004197300000000, -0.0008784400000000 ] - [ -0.0021202100000000, -0.0011159600000000, -0.0011159600000000 ] - [ 0.0030469900000000, 0.0013671100000000, 0.0013314500000000 ] - [ -0.0018780300000000, 0.0006045400000000, 0.0013900200000000 ] - [ 0.0005594800000000, 0.0003624700000000, 0.0006840700000000 ] - [ 0.0002424100000000, 0.0008440000000000, -0.0000856500000000 ] - [ 0.0005987100000000, -0.0001051400000000, 0.0001051400000000 ] - [ 0.0005987100000000, 0.0001051400000000, -0.0001051400000000 ] - [ -0.0007848100000000, -0.0007609300000000, -0.0004118600000000 ] - [ -0.0004499800000000, 0.0001884000000000, 0.0001884000000000 ] - [ 0.0005594800000000, -0.0006840700000000, -0.0003624700000000 ] - [ -0.0009412100000000, -0.0009290000000000, 0.0008777700000000 ] - [ 0.0002424100000000, 0.0000856500000000, -0.0008440000000000 ] - [ 0.0714564900000000, 0.0368609700000000, 0.0368609700000000 ] - [ 0.0005594800000000, 0.0006840700000000, 0.0003624700000000 ] - [ 0.0002424100000000, -0.0000856500000000, 0.0008440000000000 ] - [ 0.0000300100000000, 0.0008572200000000, 0.0000514200000000 ] - [ 0.0020182200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0080229800000000, 0.0034581300000000, -0.0143860100000000 ] - [ 0.0080229800000000, -0.0143860100000000, 0.0034581300000000 ] - [ 0.0020182200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000300100000000, 0.0000514200000000, 0.0008572200000000 ] - [ 0.0080229800000000, 0.0143860100000000, -0.0034581300000000 ] - [ -0.0021018200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000300100000000, -0.0000514200000000, -0.0008572200000000 ] - [ 0.0000300100000000, -0.0008572200000000, -0.0000514200000000 ] - [ -0.0021018200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0080229800000000, -0.0034581300000000, 0.0143860100000000 ] - [ 0.0029148100000000, 0.0010831200000000, 0.0010831200000000 ] - [ 0.0029148100000000, -0.0010831200000000, -0.0010831200000000 ] - [ 0.0025080700000000, 0.0012707900000000, -0.0012707900000000 ] - [ -0.0030133900000000, -0.0001531400000000, 0.0001531400000000 ] - [ -0.2221590200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013230000000000, 0.0002656500000000, 0.0041814200000000 ] - [ 0.0003533500000000, -0.0000716300000000, 0.0002727300000000 ] - [ 0.0076483500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013230000000000, -0.0002656500000000, -0.0041814200000000 ] - [ 0.0013230000000000, -0.0041814200000000, -0.0002656500000000 ] - [ -0.0101847300000000, -0.0037249500000000, -0.0037249500000000 ] - [ -0.0101847300000000, 0.0037249500000000, 0.0037249500000000 ] - [ -0.0030133900000000, 0.0001531400000000, -0.0001531400000000 ] - [ 0.0025080700000000, -0.0012707900000000, 0.0012707900000000 ] - [ 0.0005117500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003533500000000, 0.0002727300000000, -0.0000716300000000 ] - [ 0.0013230000000000, 0.0041814200000000, 0.0002656500000000 ] - [ -0.0006916300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003533500000000, -0.0002727300000000, 0.0000716300000000 ] - [ 0.0003533500000000, 0.0000716300000000, -0.0002727300000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018329700000000, 0.0005752000000000, 0.0013474400000000 ] - [ -0.0298167500000000, 0.0164133700000000, -0.0164133700000000 ] - [ 0.0009090200000000, 0.0000118800000000, 0.0002547100000000 ] - [ 0.0009090200000000, 0.0002547100000000, 0.0000118800000000 ] - [ -0.0298167500000000, -0.0164133700000000, 0.0164133700000000 ] - [ 0.0018329700000000, 0.0013474400000000, 0.0005752000000000 ] - [ 0.0020675300000000, -0.0011587100000000, -0.0011587100000000 ] - [ -0.0012809400000000, 0.0008292400000000, -0.0004073400000000 ] - [ 0.0009090200000000, -0.0002547100000000, -0.0000118800000000 ] - [ -0.0007084300000000, 0.0000594300000000, 0.0000594300000000 ] - [ 0.0018329700000000, -0.0013474400000000, -0.0005752000000000 ] - [ -0.0030601100000000, -0.0013041500000000, -0.0013284300000000 ] - [ 0.0007818700000000, -0.0007466500000000, -0.0004020200000000 ] - [ 0.0009342200000000, -0.0009146300000000, 0.0008649600000000 ] - [ 0.0052797800000000, -0.0021735400000000, 0.0021735400000000 ] - [ 0.0052797800000000, 0.0021735400000000, -0.0021735400000000 ] - [ -0.0005407300000000, 0.0003533900000000, 0.0006542900000000 ] - [ -0.0734105600000000, 0.0388995900000000, 0.0388995900000000 ] - [ 0.0007818700000000, 0.0004020200000000, 0.0007466500000000 ] - [ -0.0002604600000000, 0.0008301500000000, -0.0000463100000000 ] - [ 0.0009342200000000, -0.0008649600000000, 0.0009146300000000 ] - [ 0.0004628800000000, 0.0001975300000000, 0.0001975300000000 ] - [ 0.0007818700000000, -0.0004020200000000, -0.0007466500000000 ] - [ 0.0009342200000000, 0.0008649600000000, -0.0009146300000000 ] - [ -0.0030601100000000, 0.0013041500000000, 0.0013284300000000 ] - [ 0.0005300500000000, 0.0003745300000000, -0.0003745300000000 ] - [ -0.0012809400000000, -0.0008292400000000, 0.0004073400000000 ] - [ -0.0012809400000000, 0.0004073400000000, -0.0008292400000000 ] - [ 0.0005300500000000, -0.0003745300000000, 0.0003745300000000 ] - [ -0.0030601100000000, 0.0013284300000000, 0.0013041500000000 ] - [ -0.0007084300000000, -0.0000594300000000, -0.0000594300000000 ] - [ 0.0009090200000000, -0.0000118800000000, -0.0002547100000000 ] - [ -0.0012809400000000, -0.0004073400000000, 0.0008292400000000 ] - [ 0.0020675300000000, 0.0011587100000000, 0.0011587100000000 ] - [ -0.0030601100000000, -0.0013284300000000, -0.0013041500000000 ] - [ 0.0018329700000000, -0.0005752000000000, -0.0013474400000000 ] - [ -0.0005407300000000, -0.0003533900000000, -0.0006542900000000 ] - [ -0.0002604600000000, -0.0008301500000000, 0.0000463100000000 ] - [ -0.0005832800000000, 0.0000860500000000, -0.0000860500000000 ] - [ -0.0005832800000000, -0.0000860500000000, 0.0000860500000000 ] - [ 0.0007818700000000, 0.0007466500000000, 0.0004020200000000 ] - [ 0.0004628800000000, -0.0001975300000000, -0.0001975300000000 ] - [ -0.0005407300000000, 0.0006542900000000, 0.0003533900000000 ] - [ 0.0009342200000000, 0.0009146300000000, -0.0008649600000000 ] - [ -0.0002604600000000, -0.0000463100000000, 0.0008301500000000 ] - [ -0.0734105600000000, -0.0388995900000000, -0.0388995900000000 ] - [ -0.0005407300000000, -0.0006542900000000, -0.0003533900000000 ] - [ -0.0002604600000000, 0.0000463100000000, -0.0008301500000000 ] - [ -0.0000430300000000, -0.0008461500000000, -0.0000435300000000 ] - [ -0.0020016900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0080185100000000, -0.0034338000000000, 0.0145135900000000 ] - [ -0.0080185100000000, 0.0145135900000000, -0.0034338000000000 ] - [ -0.0020016900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000430300000000, -0.0000435300000000, -0.0008461500000000 ] - [ -0.0080185100000000, -0.0145135900000000, 0.0034338000000000 ] - [ 0.0020795300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000430300000000, 0.0000435300000000, 0.0008461500000000 ] - [ -0.0000430300000000, 0.0008461500000000, 0.0000435300000000 ] - [ 0.0020795300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0080185100000000, 0.0034338000000000, -0.0145135900000000 ] - [ -0.0028741300000000, -0.0011067200000000, -0.0011067200000000 ] - [ -0.0028741300000000, 0.0011067200000000, 0.0011067200000000 ] - [ -0.0025257900000000, -0.0012620700000000, 0.0012620700000000 ] - [ 0.0029050700000000, 0.0001471800000000, -0.0001471800000000 ] - [ 0.2261902500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013602800000000, -0.0002787900000000, -0.0041618500000000 ] - [ -0.0003363400000000, 0.0000743700000000, -0.0002780000000000 ] - [ -0.0077086700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013602800000000, 0.0002787900000000, 0.0041618500000000 ] - [ -0.0013602800000000, 0.0041618500000000, 0.0002787900000000 ] - [ 0.0101542700000000, 0.0036325200000000, 0.0036325200000000 ] - [ 0.0101542700000000, -0.0036325200000000, -0.0036325200000000 ] - [ 0.0029050700000000, -0.0001471800000000, 0.0001471800000000 ] - [ -0.0025257900000000, 0.0012620700000000, -0.0012620700000000 ] - [ -0.0005115200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003363400000000, -0.0002780000000000, 0.0000743700000000 ] - [ -0.0013602800000000, -0.0041618500000000, -0.0002787900000000 ] - [ 0.0006821500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003363400000000, 0.0002780000000000, -0.0000743700000000 ] - [ -0.0003363400000000, -0.0000743700000000, 0.0002780000000000 ]