# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44b639f6-d71d-401f-a10e-0c5e636866f3/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 NaTlO2 / I4_1/amd (141) / materials id 36234](https://mdr.nims.go.jp/datasets/50e0ea0c-31ee-4a50-a133-2dd2239c5c61) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.395833580000000, 2.395833580000000, 4.691596745000000 ] # a - [ 2.395833580000000, -2.395833580000000, 4.691596745000000 ] # b - [ 2.395833580000000, 2.395833580000000, -4.691596745000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: O # 3 coordinates: [ 0.770250290000000, 0.770250290000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.979749710000000, 0.479749710000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.229749710000000, 0.229749710000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.520250290000000, 0.020250290000000, 0.500000000000000 ] mass: 15.999400 - symbol: Tl # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.208695630687337, 0.106573524362013 ] # a* - [ 0.208695630687337, 0.000000000000000, 0.106573524362013 ] # b* - [ 0.208695630687337, 0.208695630687337, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.791667160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.791667160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.383193490000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.270250290000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.479749710000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729749710000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.520250290000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.770250290000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.979749710000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.229749710000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.020250290000000 ] mass: 15.999400 reduced_to: 8 - symbol: Tl # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 14 - symbol: Tl # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 14supercell: lattice: - [ 9.583334320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.583334320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.766386980000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.135125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.135125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.135125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.135125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.635125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.635125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.635125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.635125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.239874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.239874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.239874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.239874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.739874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.739874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.739874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.739874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.364874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.364874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.364874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.364874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.864874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.864874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.864874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.864874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.260125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.260125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.260125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.260125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.760125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.760125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.760125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.760125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.385125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.385125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.385125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.385125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.885125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.885125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.885125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.885125145000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.489874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.489874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.489874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.489874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.989874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.989874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.989874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.989874855000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.114874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.114874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.114874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.114874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.614874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.614874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.614874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.614874855000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.010125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.010125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.010125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.010125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.510125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.510125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.510125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.510125145000000 ] mass: 15.999400 reduced_to: 57 - symbol: Tl # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 101 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 102 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 103 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 126 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 127 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 128 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 204.383300 reduced_to: 105born_effective_charge:- # 1 (Na) - [ 1.008652500000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.008652500000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.258962600000000 ]- # 2 (Na) - [ 1.008652500000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.008652500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.258962600000000 ]- # 3 (O) - [ -3.113505230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.447592870000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.157671020000000 ]- # 4 (O) - [ -3.113505230000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.447592870000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.157671020000000 ]- # 5 (O) - [ -1.447592870000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.113505230000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -2.157671020000000 ]- # 6 (O) - [ -1.447592870000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.113505230000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.157671020000000 ]- # 7 (Tl) - [ 3.552445600000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.552445600000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.056379450000000 ]- # 8 (Tl) - [ 3.552445600000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.552445600000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.056379450000001 ]dielectric_constant: - [ 6.380303530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.380303530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.799458410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0402531700000000, 0.0000000000000000, -0.0001005900000000 ] - [ 0.0010607000000000, 0.0000000000000000, 0.0000023500000000 ] - [ -0.0001950700000000, 0.0000000000000000, -0.0000005600000000 ] - [ 0.0002682300000000, 0.0000000000000000, -0.0000011600000000 ] - [ -0.0000097900000000, 0.0000000000000000, 0.0000002600000000 ] - [ 0.0000049600000000, 0.0000000000000000, -0.0000005300000000 ] - [ -0.0000059400000000, 0.0000000000000000, 0.0000001000000000 ] - [ 0.0000014700000000, 0.0000000000000000, 0.0000002100000000 ] - [ 0.0018666800000000, 0.0000000000000000, -0.0026303100000000 ] - [ 0.0018528700000000, 0.0000000000000000, 0.0026033400000000 ] - [ -0.0000183000000000, 0.0000000000000000, -0.0000870200000000 ] - [ -0.0000175100000000, 0.0000000000000000, 0.0000865700000000 ] - [ 0.0000016600000000, 0.0000000000000000, 0.0000275300000000 ] - [ 0.0000008200000000, 0.0000000000000000, -0.0000250300000000 ] - [ -0.0000003200000000, 0.0000000000000000, 0.0000441600000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0000428400000000 ] - [ -0.0000047000000000, -0.0000021600000000, -0.0001200300000000 ] - [ -0.0000048100000000, 0.0000013600000000, 0.0001188900000000 ] - [ -0.0000047000000000, 0.0000021600000000, -0.0001200300000000 ] - [ -0.0000048100000000, -0.0000013600000000, 0.0001188900000000 ] - [ -0.0000049700000000, -0.0000115900000000, 0.0001743900000000 ] - [ -0.0000047300000000, 0.0000115600000000, -0.0001732300000000 ] - [ -0.0000049700000000, 0.0000115900000000, 0.0001743900000000 ] - [ -0.0000047300000000, -0.0000115600000000, -0.0001732300000000 ] - [ -0.0009613000000000, -0.0000046900000000, -0.0000048200000000 ] - [ 0.0004543600000000, -0.0000002900000000, 0.0000000700000000 ] - [ -0.0009613000000000, 0.0000046900000000, -0.0000048200000000 ] - [ 0.0004543600000000, 0.0000002900000000, 0.0000000700000000 ] - [ -0.0000082200000000, -0.0000000400000000, -0.0000001000000000 ] - [ 0.0000064000000000, 0.0000001200000000, 0.0000002500000000 ] - [ -0.0000082200000000, 0.0000000400000000, -0.0000001000000000 ] - [ 0.0000064000000000, -0.0000001200000000, 0.0000002500000000 ] - [ -0.0001229700000000, -0.0006912300000000, 0.0004212800000000 ] - [ -0.0001267400000000, 0.0006843500000000, -0.0004309500000000 ] - [ -0.0001229700000000, 0.0006912300000000, 0.0004212800000000 ] - [ -0.0001267400000000, -0.0006843500000000, -0.0004309500000000 ] - [ -0.0000015200000000, 0.0000022500000000, -0.0000382600000000 ] - [ -0.0000025900000000, -0.0000018000000000, 0.0000262800000000 ] - [ -0.0000015200000000, -0.0000022500000000, -0.0000382600000000 ] - [ -0.0000025900000000, 0.0000018000000000, 0.0000262800000000 ] - [ 0.0030125000000000, -0.0000180200000000, 0.0000071600000000 ] - [ -0.0016899700000000, 0.0000014500000000, 0.0000076100000000 ] - [ 0.0030125000000000, 0.0000180200000000, 0.0000071600000000 ] - [ -0.0016899700000000, -0.0000014500000000, 0.0000076100000000 ] - [ 0.0000160800000000, 0.0000004700000000, 0.0000085100000000 ] - [ -0.0000184200000000, 0.0000000600000000, 0.0000081000000000 ] - [ 0.0000160800000000, -0.0000004700000000, 0.0000085100000000 ] - [ -0.0000184200000000, -0.0000000600000000, 0.0000081000000000 ] - [ -0.0001604700000000, -0.0012725200000000, -0.0005224200000000 ] - [ -0.0001602400000000, 0.0012672400000000, 0.0005323700000000 ] - [ -0.0001604700000000, 0.0012725200000000, -0.0005224200000000 ] - [ -0.0001602400000000, -0.0012672400000000, 0.0005323700000000 ] - [ -0.0000035000000000, -0.0000004500000000, 0.0000228600000000 ] - [ -0.0000022200000000, 0.0000013400000000, -0.0000144900000000 ] - [ -0.0000035000000000, 0.0000004500000000, 0.0000228600000000 ] - [ -0.0000022200000000, -0.0000013400000000, -0.0000144900000000 ] - [ 0.0081258700000000, 0.0000000000000000, -0.0018619600000000 ] - [ 0.0074041000000000, 0.0000000000000000, 0.0019122100000000 ] - [ 0.0001227900000000, 0.0000000000000000, 0.0002318200000000 ] - [ 0.0001215300000000, 0.0000000000000000, -0.0002453000000000 ] - [ -0.0000015200000000, 0.0000000000000000, -0.0000119200000000 ] - [ -0.0000012200000000, 0.0000000000000000, -0.0000015800000000 ] - [ -0.0000004800000000, 0.0000000000000000, -0.0000142100000000 ] - [ 0.0000003200000000, 0.0000000000000000, -0.0000008600000000 ] - [ 0.0026995200000000, 0.0000000000000000, -0.0000063900000000 ] - [ -0.0023664000000000, 0.0000000000000000, -0.0000049900000000 ] - [ 0.0006843400000000, 0.0000000000000000, -0.0000065000000000 ] - [ -0.0007057800000000, 0.0000000000000000, -0.0000050000000000 ] - [ -0.0000009500000000, 0.0000000000000000, -0.0000020100000000 ] - [ -0.0000139100000000, 0.0000000000000000, -0.0000014600000000 ] - [ 0.0000349100000000, 0.0000000000000000, -0.0000066400000000 ] - [ -0.0000360600000000, 0.0000000000000000, -0.0000047300000000 ] - [ 0.0001464400000000, 0.0000000000000000, 0.0002026400000000 ] - [ 0.0001414100000000, 0.0000000000000000, -0.0001945400000000 ] - [ -0.0000000800000000, 0.0000000000000000, -0.0003226400000000 ] - [ -0.0000007200000000, 0.0000000000000000, 0.0003290500000000 ] - [ 0.0000883700000000, 0.0000000000000000, 0.0001015000000000 ] - [ 0.0000851000000000, 0.0000000000000000, -0.0000914700000000 ] - [ -0.0000041000000000, 0.0000000000000000, 0.0001037000000000 ] - [ -0.0000045500000000, 0.0000000000000000, -0.0000967800000000 ] - [ 0.0021998500000000, 0.0000000000000000, 0.0000031100000000 ] - [ -0.0005207900000000, 0.0000000000000000, 0.0000044700000000 ] - [ 0.0001562500000000, 0.0000000000000000, 0.0000050800000000 ] - [ -0.0002296500000000, 0.0000000000000000, 0.0000045500000000 ] - [ -0.0000273300000000, 0.0000000000000000, 0.0000039000000000 ] - [ 0.0000170600000000, 0.0000000000000000, 0.0000064300000000 ] - [ 0.0000425000000000, 0.0000000000000000, 0.0000045000000000 ] - [ -0.0000456300000000, 0.0000000000000000, 0.0000056900000000 ] - [ 0.0000641400000000, 0.0000023400000000, -0.0000063300000000 ] - [ -0.0001118700000000, 0.0000000800000000, -0.0000020900000000 ] - [ 0.0000641400000000, -0.0000023400000000, -0.0000063300000000 ] - [ -0.0001118700000000, -0.0000000800000000, -0.0000020900000000 ] - [ 0.0000956200000000, 0.0000016200000000, -0.0000042300000000 ] - [ -0.0001050400000000, -0.0000000800000000, -0.0000061700000000 ] - [ 0.0000956200000000, -0.0000016200000000, -0.0000042300000000 ] - [ -0.0001050400000000, 0.0000000800000000, -0.0000061700000000 ] - [ -0.0018731600000000, -0.0000093100000000, 0.0000110000000000 ] - [ 0.0009067000000000, 0.0000007700000000, 0.0000004700000000 ] - [ -0.0018731600000000, 0.0000093100000000, 0.0000110000000000 ] - [ 0.0009067000000000, -0.0000007700000000, 0.0000004700000000 ] - [ -0.0000310600000000, 0.0000002800000000, 0.0000012400000000 ] - [ 0.0000260600000000, 0.0000006600000000, 0.0000026400000000 ] - [ -0.0000310600000000, -0.0000002800000000, 0.0000012400000000 ] - [ 0.0000260600000000, -0.0000006600000000, 0.0000026400000000 ] - [ 0.0030039100000000, 0.0059747800000000, -0.0004117500000000 ] - [ 0.0029799000000000, -0.0059230000000000, 0.0004087000000000 ] - [ 0.0030039100000000, -0.0059747800000000, -0.0004117500000000 ] - [ 0.0029799000000000, 0.0059230000000000, 0.0004087000000000 ] - [ -0.0000016900000000, 0.0000021900000000, 0.0000025600000000 ] - [ -0.0000019800000000, -0.0000037900000000, -0.0000035100000000 ] - [ -0.0000016900000000, -0.0000021900000000, 0.0000025600000000 ] - [ -0.0000019800000000, 0.0000037900000000, -0.0000035100000000 ] - [ 0.0033394900000000, 0.0000000000000000, 0.0070267700000000 ] - [ 0.0033098600000000, 0.0000000000000000, -0.0069765400000000 ] - [ -0.0000171100000000, 0.0000000000000000, 0.0002808100000000 ] - [ -0.0000175100000000, 0.0000000000000000, -0.0002792100000000 ] - [ 0.0000063600000000, 0.0000000000000000, -0.0000188800000000 ] - [ 0.0000049000000000, 0.0000000000000000, 0.0000181800000000 ] - [ -0.0000006800000000, 0.0000000000000000, -0.0000335000000000 ] - [ -0.0000020800000000, 0.0000000000000000, 0.0000323600000000 ] - [ 0.0001682900000000, 0.0000000000000000, 0.0000038400000000 ] - [ 0.0000620400000000, 0.0000000000000000, -0.0000012200000000 ] - [ -0.0001007200000000, 0.0000000000000000, 0.0000021900000000 ] - [ 0.0000970400000000, 0.0000000000000000, -0.0000001300000000 ] - [ 0.0000800300000000, 0.0000000000000000, -0.0000033000000000 ] - [ 0.0000782700000000, 0.0000000000000000, -0.0000005200000000 ] - [ -0.0003069200000000, 0.0000000000000000, 0.0000010000000000 ] - [ 0.0003032300000000, 0.0000000000000000, 0.0000000200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0216948200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004080200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004085500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003192100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003549200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003094400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003097900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002324400000000 ] - [ -0.0026043800000000, 0.0000000000000000, 0.0012111100000000 ] - [ 0.0026043800000000, 0.0000000000000000, 0.0012111100000000 ] - [ -0.0000867100000000, 0.0000000000000000, -0.0002017000000000 ] - [ 0.0000867100000000, 0.0000000000000000, -0.0002017000000000 ] - [ 0.0000269300000000, 0.0000000000000000, 0.0003324800000000 ] - [ -0.0000269300000000, 0.0000000000000000, 0.0003324800000000 ] - [ 0.0000438000000000, 0.0000000000000000, 0.0002049100000000 ] - [ -0.0000438000000000, 0.0000000000000000, 0.0002049100000000 ] - [ -0.0001731700000000, -0.0001192700000000, 0.0001378100000000 ] - [ 0.0001731700000000, -0.0001192700000000, 0.0001378100000000 ] - [ -0.0001731700000000, 0.0001192700000000, 0.0001378100000000 ] - [ 0.0001731700000000, 0.0001192700000000, 0.0001378100000000 ] - [ 0.0001201900000000, 0.0001736700000000, 0.0001378700000000 ] - [ -0.0001201900000000, 0.0001736700000000, 0.0001378700000000 ] - [ 0.0001201900000000, -0.0001736700000000, 0.0001378700000000 ] - [ -0.0001201900000000, -0.0001736700000000, 0.0001378700000000 ] - [ 0.0000000000000000, 0.0026301800000000, 0.0012189100000000 ] - [ 0.0000000000000000, 0.0000863300000000, -0.0002028000000000 ] - [ 0.0000000000000000, -0.0026301800000000, 0.0012189100000000 ] - [ 0.0000000000000000, -0.0000863300000000, -0.0002028000000000 ] - [ 0.0000000000000000, -0.0000263300000000, 0.0003322800000000 ] - [ 0.0000000000000000, -0.0000436800000000, 0.0002051300000000 ] - [ 0.0000000000000000, 0.0000263300000000, 0.0003322800000000 ] - [ 0.0000000000000000, 0.0000436800000000, 0.0002051300000000 ] - [ 0.0007541400000000, 0.0005367000000000, 0.0006853900000000 ] - [ -0.0007541400000000, 0.0005367000000000, 0.0006853900000000 ] - [ 0.0007541400000000, -0.0005367000000000, 0.0006853900000000 ] - [ -0.0007541400000000, -0.0005367000000000, 0.0006853900000000 ] - [ -0.0001039400000000, -0.0000381100000000, -0.0004854700000000 ] - [ 0.0001039400000000, -0.0000381100000000, -0.0004854700000000 ] - [ -0.0001039400000000, 0.0000381100000000, -0.0004854700000000 ] - [ 0.0001039400000000, 0.0000381100000000, -0.0004854700000000 ] - [ 0.0000000000000000, -0.0002189800000000, 0.0032470000000000 ] - [ 0.0000000000000000, -0.0000955000000000, 0.0008997600000000 ] - [ 0.0000000000000000, 0.0002189800000000, 0.0032470000000000 ] - [ 0.0000000000000000, 0.0000955000000000, 0.0008997600000000 ] - [ 0.0000000000000000, 0.0000165300000000, -0.0005114300000000 ] - [ 0.0000000000000000, -0.0000093600000000, -0.0004916500000000 ] - [ 0.0000000000000000, -0.0000165300000000, -0.0005114300000000 ] - [ 0.0000000000000000, 0.0000093600000000, -0.0004916500000000 ] - [ -0.0005418600000000, -0.0007564600000000, 0.0007037600000000 ] - [ 0.0005418600000000, -0.0007564600000000, 0.0007037600000000 ] - [ -0.0005418600000000, 0.0007564600000000, 0.0007037600000000 ] - [ 0.0005418600000000, 0.0007564600000000, 0.0007037600000000 ] - [ 0.0000375200000000, 0.0001034100000000, -0.0004746900000000 ] - [ -0.0000375200000000, 0.0001034100000000, -0.0004746900000000 ] - [ 0.0000375200000000, -0.0001034100000000, -0.0004746900000000 ] - [ -0.0000375200000000, -0.0001034100000000, -0.0004746900000000 ] - [ 0.0001963200000000, 0.0000000000000000, 0.0032421300000000 ] - [ -0.0001963200000000, 0.0000000000000000, 0.0032421300000000 ] - [ 0.0000967000000000, 0.0000000000000000, 0.0008916900000000 ] - [ -0.0000967000000000, 0.0000000000000000, 0.0008916900000000 ] - [ -0.0000168300000000, 0.0000000000000000, -0.0005225000000000 ] - [ 0.0000168300000000, 0.0000000000000000, -0.0005225000000000 ] - [ 0.0000091000000000, 0.0000000000000000, -0.0005028200000000 ] - [ -0.0000091000000000, 0.0000000000000000, -0.0005028200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017156400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006685800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004866200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002876300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002713700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006386000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007120000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004088000000000 ] - [ -0.0014059500000000, 0.0000000000000000, -0.0006600300000000 ] - [ 0.0014059500000000, 0.0000000000000000, -0.0006600300000000 ] - [ -0.0001517700000000, 0.0000000000000000, -0.0001263200000000 ] - [ 0.0001517700000000, 0.0000000000000000, -0.0001263200000000 ] - [ 0.0010643700000000, 0.0000000000000000, -0.0007976000000000 ] - [ -0.0010643700000000, 0.0000000000000000, -0.0007976000000000 ] - [ 0.0002803900000000, 0.0000000000000000, -0.0002100400000000 ] - [ -0.0002803900000000, 0.0000000000000000, -0.0002100400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020277300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004963400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006736100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002971300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002648200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007019800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006279400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003981300000000 ] - [ 0.0000000000000000, 0.0014039600000000, -0.0006668900000000 ] - [ 0.0000000000000000, 0.0001515100000000, -0.0001376900000000 ] - [ 0.0000000000000000, -0.0014039600000000, -0.0006668900000000 ] - [ 0.0000000000000000, -0.0001515100000000, -0.0001376900000000 ] - [ 0.0000000000000000, -0.0010664800000000, -0.0008100100000000 ] - [ 0.0000000000000000, -0.0002809700000000, -0.0002191800000000 ] - [ 0.0000000000000000, 0.0010664800000000, -0.0008100100000000 ] - [ 0.0000000000000000, 0.0002809700000000, -0.0002191800000000 ] - [ 0.0000000000000000, -0.0063020300000000, 0.0022701500000000 ] - [ 0.0000000000000000, -0.0000388300000000, -0.0005272600000000 ] - [ 0.0000000000000000, 0.0063020300000000, 0.0022701500000000 ] - [ 0.0000000000000000, 0.0000388300000000, -0.0005272600000000 ] - [ 0.0000000000000000, -0.0000050500000000, 0.0008807400000000 ] - [ 0.0000000000000000, 0.0001260100000000, 0.0005557600000000 ] - [ 0.0000000000000000, 0.0000050500000000, 0.0008807400000000 ] - [ 0.0000000000000000, -0.0001260100000000, 0.0005557600000000 ] - [ -0.0002823900000000, 0.0002582800000000, -0.0026519300000000 ] - [ 0.0002823900000000, 0.0002582800000000, -0.0026519300000000 ] - [ -0.0002823900000000, -0.0002582800000000, -0.0026519300000000 ] - [ 0.0002823900000000, -0.0002582800000000, -0.0026519300000000 ] - [ -0.0000000200000000, 0.0000003600000000, 0.0007029100000000 ] - [ 0.0000000200000000, 0.0000003600000000, 0.0007029100000000 ] - [ -0.0000000200000000, -0.0000003600000000, 0.0007029100000000 ] - [ 0.0000000200000000, -0.0000003600000000, 0.0007029100000000 ] - [ 0.0063721600000000, 0.0000000000000000, 0.0022785100000000 ] - [ -0.0063721600000000, 0.0000000000000000, 0.0022785100000000 ] - [ 0.0000381200000000, 0.0000000000000000, -0.0005311500000000 ] - [ -0.0000381200000000, 0.0000000000000000, -0.0005311500000000 ] - [ 0.0000060900000000, 0.0000000000000000, 0.0008795800000000 ] - [ -0.0000060900000000, 0.0000000000000000, 0.0008795800000000 ] - [ -0.0001262500000000, 0.0000000000000000, 0.0005558200000000 ] - [ 0.0001262500000000, 0.0000000000000000, 0.0005558200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031154200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000350800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003477700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001414300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031227700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003474600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000335600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001411900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001290500000000, -0.0012678700000000, 0.0007546500000000 ] - [ -0.0001203100000000, 0.0012722800000000, -0.0007563700000000 ] - [ -0.0001290500000000, 0.0012678700000000, 0.0007546500000000 ] - [ -0.0001203100000000, -0.0012722800000000, -0.0007563700000000 ] - [ -0.0000020800000000, -0.0000006500000000, -0.0001026900000000 ] - [ -0.0000018000000000, 0.0000007400000000, 0.0001044200000000 ] - [ -0.0000020800000000, 0.0000006500000000, -0.0001026900000000 ] - [ -0.0000018000000000, -0.0000007400000000, 0.0001044200000000 ] - [ 0.0030144400000000, 0.0000051500000000, -0.0000045200000000 ] - [ -0.0016882400000000, 0.0000005300000000, -0.0000009800000000 ] - [ 0.0030144400000000, -0.0000051500000000, -0.0000045200000000 ] - [ -0.0016882400000000, -0.0000005300000000, -0.0000009800000000 ] - [ 0.0000184300000000, -0.0000000500000000, 0.0000010000000000 ] - [ -0.0000166100000000, 0.0000003100000000, 0.0000011800000000 ] - [ 0.0000184300000000, 0.0000000500000000, 0.0000010000000000 ] - [ -0.0000166100000000, -0.0000003100000000, 0.0000011800000000 ] - [ 0.0026991300000000, 0.0000000000000000, -0.0000094400000000 ] - [ -0.0023660600000000, 0.0000000000000000, -0.0000000900000000 ] - [ 0.0006835900000000, 0.0000000000000000, -0.0000015100000000 ] - [ -0.0007049200000000, 0.0000000000000000, -0.0000006000000000 ] - [ -0.0000008000000000, 0.0000000000000000, 0.0000000200000000 ] - [ -0.0000139600000000, 0.0000000000000000, 0.0000006800000000 ] - [ 0.0000351800000000, 0.0000000000000000, 0.0000025400000000 ] - [ -0.0000367300000000, 0.0000000000000000, 0.0000005200000000 ] - [ 0.0001452100000000, 0.0000000000000000, 0.0014025300000000 ] - [ 0.0001463300000000, 0.0000000000000000, -0.0014082000000000 ] - [ -0.0000004200000000, 0.0000000000000000, 0.0001515200000000 ] - [ 0.0000034000000000, 0.0000000000000000, -0.0001509700000000 ] - [ 0.0000882100000000, 0.0000000000000000, -0.0010633300000000 ] - [ 0.0000891800000000, 0.0000000000000000, 0.0010681400000000 ] - [ -0.0000027300000000, 0.0000000000000000, -0.0002796500000000 ] - [ -0.0000020800000000, 0.0000000000000000, 0.0002812800000000 ] - [ -0.0620917800000000, 0.0000000000000000, 0.0001294000000000 ] - [ 0.0081625700000000, 0.0000000000000000, -0.0000101600000000 ] - [ -0.0022906200000000, 0.0000000000000000, 0.0000036800000000 ] - [ 0.0027284200000000, 0.0000000000000000, -0.0000004700000000 ] - [ -0.0000593000000000, 0.0000000000000000, -0.0000070600000000 ] - [ 0.0000552300000000, 0.0000000000000000, -0.0000072000000000 ] - [ -0.0000647400000000, 0.0000000000000000, -0.0000074000000000 ] - [ 0.0000632200000000, 0.0000000000000000, -0.0000073300000000 ] - [ 0.0098474300000000, 0.0000000000000000, -0.0109278400000000 ] - [ 0.0098944500000000, 0.0000000000000000, 0.0111903800000000 ] - [ -0.0000275700000000, 0.0000000000000000, -0.0011406700000000 ] - [ -0.0000430600000000, 0.0000000000000000, 0.0011709700000000 ] - [ 0.0000082500000000, 0.0000000000000000, 0.0001130300000000 ] - [ 0.0000075700000000, 0.0000000000000000, -0.0001055900000000 ] - [ 0.0000007600000000, 0.0000000000000000, 0.0000983700000000 ] - [ -0.0000000700000000, 0.0000000000000000, -0.0000894900000000 ] - [ -0.0019441800000000, 0.0000000000000000, 0.0000511600000000 ] - [ 0.0020003500000000, 0.0000000000000000, 0.0000087100000000 ] - [ -0.0001426700000000, 0.0000000000000000, -0.0000048900000000 ] - [ 0.0001615000000000, 0.0000000000000000, 0.0000049500000000 ] - [ -0.0005229200000000, 0.0000000000000000, 0.0000048800000000 ] - [ 0.0006341100000000, 0.0000000000000000, 0.0000023900000000 ] - [ -0.0002557200000000, 0.0000000000000000, 0.0000056800000000 ] - [ 0.0002444400000000, 0.0000000000000000, 0.0000046300000000 ] - [ -0.0017894300000000, 0.0000332600000000, -0.0000301500000000 ] - [ 0.0013041400000000, -0.0000017700000000, -0.0000036300000000 ] - [ -0.0017894300000000, -0.0000332600000000, -0.0000301500000000 ] - [ 0.0013041400000000, 0.0000017700000000, -0.0000036300000000 ] - [ -0.0000815300000000, -0.0000005100000000, -0.0000075100000000 ] - [ 0.0000763100000000, -0.0000005100000000, -0.0000075100000000 ] - [ -0.0000815300000000, 0.0000005100000000, -0.0000075100000000 ] - [ 0.0000763100000000, 0.0000005100000000, -0.0000075100000000 ] - [ -0.0000218300000000, 0.0002274900000000, -0.0005216900000000 ] - [ -0.0000310900000000, -0.0002318500000000, 0.0005090000000000 ] - [ -0.0000218300000000, -0.0002274900000000, -0.0005216900000000 ] - [ -0.0000310900000000, 0.0002318500000000, 0.0005090000000000 ] - [ -0.0000251500000000, 0.0003358400000000, 0.0004612000000000 ] - [ -0.0000277700000000, -0.0003386100000000, -0.0004785700000000 ] - [ -0.0000251500000000, -0.0003358400000000, 0.0004612000000000 ] - [ -0.0000277700000000, 0.0003386100000000, -0.0004785700000000 ] - [ -0.0001618000000000, -0.0000019600000000, 0.0000045200000000 ] - [ 0.0001516800000000, 0.0000002000000000, 0.0000037200000000 ] - [ -0.0001618000000000, 0.0000019600000000, 0.0000045200000000 ] - [ 0.0001516800000000, -0.0000002000000000, 0.0000037200000000 ] - [ -0.0025659900000000, 0.0000013000000000, 0.0000132800000000 ] - [ 0.0025924600000000, -0.0000012500000000, 0.0000056700000000 ] - [ -0.0025659900000000, -0.0000013000000000, 0.0000132800000000 ] - [ 0.0025924600000000, 0.0000012500000000, 0.0000056700000000 ] - [ 0.0022617900000000, 0.0058204500000000, 0.0018167300000000 ] - [ 0.0022616300000000, -0.0058809300000000, -0.0018026500000000 ] - [ 0.0022617900000000, -0.0058204500000000, 0.0018167300000000 ] - [ 0.0022616300000000, 0.0058809300000000, -0.0018026500000000 ] - [ -0.0000002500000000, -0.0000070600000000, 0.0000268000000000 ] - [ -0.0000006700000000, 0.0000067400000000, -0.0000190400000000 ] - [ -0.0000002500000000, 0.0000070600000000, 0.0000268000000000 ] - [ -0.0000006700000000, -0.0000067400000000, -0.0000190400000000 ] - [ 0.0035888200000000, 0.0000000000000000, 0.0080506100000000 ] - [ 0.0036108300000000, 0.0000000000000000, -0.0081916600000000 ] - [ -0.0000627300000000, 0.0000000000000000, 0.0014957400000000 ] - [ -0.0000658100000000, 0.0000000000000000, -0.0015167200000000 ] - [ -0.0000017300000000, 0.0000000000000000, -0.0000794300000000 ] - [ -0.0000019400000000, 0.0000000000000000, 0.0000670500000000 ] - [ 0.0000039800000000, 0.0000000000000000, -0.0000937100000000 ] - [ 0.0000021100000000, 0.0000000000000000, 0.0000789300000000 ] - [ 0.0066634300000000, 0.0000000000000000, -0.0009871400000000 ] - [ 0.0081086900000000, 0.0000000000000000, 0.0008722000000000 ] - [ 0.0002128200000000, 0.0000000000000000, 0.0009188700000000 ] - [ 0.0002232600000000, 0.0000000000000000, -0.0009330800000000 ] - [ 0.0000007800000000, 0.0000000000000000, 0.0000057200000000 ] - [ 0.0000013800000000, 0.0000000000000000, -0.0000011600000000 ] - [ 0.0000000200000000, 0.0000000000000000, 0.0000188700000000 ] - [ -0.0000006500000000, 0.0000000000000000, -0.0000135500000000 ] - [ 0.0124626900000000, 0.0000000000000000, -0.0001357300000000 ] - [ -0.0112847600000000, 0.0000000000000000, 0.0000082500000000 ] - [ 0.0010046100000000, 0.0000000000000000, -0.0000072500000000 ] - [ -0.0010226800000000, 0.0000000000000000, -0.0000025600000000 ] - [ 0.0000734600000000, 0.0000000000000000, 0.0000017300000000 ] - [ -0.0000609600000000, 0.0000000000000000, 0.0000021000000000 ] - [ 0.0000863100000000, 0.0000000000000000, 0.0000012600000000 ] - [ -0.0000870100000000, 0.0000000000000000, 0.0000025700000000 ] - [ 0.0003831200000000, 0.0000103700000000, 0.0000155900000000 ] - [ -0.0005014800000000, 0.0000015100000000, -0.0000023900000000 ] - [ 0.0003831200000000, -0.0000103700000000, 0.0000155900000000 ] - [ -0.0005014800000000, -0.0000015100000000, -0.0000023900000000 ] - [ 0.0007240000000000, 0.0000006200000000, -0.0000005200000000 ] - [ -0.0007552300000000, 0.0000007600000000, 0.0000011900000000 ] - [ 0.0007240000000000, -0.0000006200000000, -0.0000005200000000 ] - [ -0.0007552300000000, -0.0000007600000000, 0.0000011900000000 ] - [ -0.0000793700000000, -0.0021961000000000, -0.0028102000000000 ] - [ -0.0000724200000000, 0.0022015500000000, 0.0028065700000000 ] - [ -0.0000793700000000, 0.0021961000000000, -0.0028102000000000 ] - [ -0.0000724200000000, -0.0022015500000000, 0.0028065700000000 ] - [ -0.0000033800000000, 0.0000287200000000, 0.0001616300000000 ] - [ -0.0000040500000000, -0.0000276800000000, -0.0001564300000000 ] - [ -0.0000033800000000, -0.0000287200000000, 0.0001616300000000 ] - [ -0.0000040500000000, 0.0000276800000000, -0.0001564300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006849100000000, -0.0001578900000000, 0.0005375500000000 ] - [ 0.0006849100000000, -0.0001578900000000, 0.0005375500000000 ] - [ 0.0006900700000000, -0.0001567500000000, -0.0005423200000000 ] - [ -0.0006900700000000, -0.0001567500000000, -0.0005423200000000 ] - [ 0.0000018400000000, 0.0000004300000000, -0.0000382800000000 ] - [ -0.0000018400000000, 0.0000004300000000, -0.0000382800000000 ] - [ -0.0000019300000000, 0.0000001000000000, 0.0000380500000000 ] - [ 0.0000019300000000, 0.0000001000000000, 0.0000380500000000 ] - [ 0.0000000000000000, 0.0074111800000000, 0.0001809600000000 ] - [ 0.0000000000000000, 0.0001195900000000, 0.0000952000000000 ] - [ 0.0000000000000000, 0.0081182700000000, -0.0002358700000000 ] - [ 0.0000000000000000, 0.0001225400000000, -0.0000964800000000 ] - [ 0.0000000000000000, -0.0000020600000000, -0.0000155600000000 ] - [ 0.0000000000000000, -0.0000011100000000, 0.0000106800000000 ] - [ 0.0000000000000000, -0.0000027200000000, 0.0000168500000000 ] - [ 0.0000000000000000, -0.0000009200000000, -0.0000092000000000 ] - [ 0.0000000000000000, 0.0022021500000000, 0.0000068100000000 ] - [ 0.0000000000000000, 0.0001577900000000, -0.0000020200000000 ] - [ 0.0000000000000000, -0.0005172200000000, 0.0000008400000000 ] - [ 0.0000000000000000, -0.0002251400000000, -0.0000001600000000 ] - [ 0.0000000000000000, -0.0000258100000000, -0.0000003900000000 ] - [ 0.0000000000000000, 0.0000442400000000, 0.0000003100000000 ] - [ 0.0000000000000000, 0.0000214300000000, 0.0000007100000000 ] - [ 0.0000000000000000, -0.0000420700000000, 0.0000002700000000 ] - [ 0.0000013300000000, 0.0000620600000000, 0.0000022500000000 ] - [ -0.0000013300000000, 0.0000620600000000, 0.0000022500000000 ] - [ 0.0000000800000000, -0.0001126900000000, 0.0000002100000000 ] - [ -0.0000000800000000, -0.0001126900000000, 0.0000002100000000 ] - [ -0.0000003400000000, 0.0000930000000000, -0.0000010700000000 ] - [ 0.0000003400000000, 0.0000930000000000, -0.0000010700000000 ] - [ 0.0000001500000000, -0.0001053600000000, -0.0000000500000000 ] - [ -0.0000001500000000, -0.0001053600000000, -0.0000000500000000 ] - [ 0.0000000000000000, -0.0417167800000000, 0.0002132700000000 ] - [ 0.0000000000000000, -0.0000445100000000, 0.0000012900000000 ] - [ 0.0000000000000000, 0.0022771500000000, -0.0000039400000000 ] - [ 0.0000000000000000, 0.0006663700000000, -0.0000067500000000 ] - [ 0.0000000000000000, 0.0000070100000000, -0.0000047800000000 ] - [ 0.0000000000000000, -0.0000123200000000, -0.0000043600000000 ] - [ 0.0000000000000000, -0.0000101200000000, -0.0000063100000000 ] - [ 0.0000000000000000, 0.0000139000000000, -0.0000047500000000 ] - [ 0.0000186100000000, -0.0021723200000000, -0.0000008100000000 ] - [ -0.0000186100000000, -0.0021723200000000, -0.0000008100000000 ] - [ -0.0000007400000000, 0.0006257600000000, 0.0000099200000000 ] - [ 0.0000007400000000, 0.0006257600000000, 0.0000099200000000 ] - [ -0.0000001800000000, -0.0000224200000000, 0.0000076800000000 ] - [ 0.0000001800000000, -0.0000224200000000, 0.0000076800000000 ] - [ 0.0000001300000000, 0.0000179800000000, 0.0000085500000000 ] - [ -0.0000001300000000, 0.0000179800000000, 0.0000085500000000 ] - [ 0.0000000000000000, -0.0019432000000000, 0.0000351100000000 ] - [ 0.0000000000000000, -0.0001411500000000, -0.0000004800000000 ] - [ 0.0000000000000000, 0.0020013900000000, 0.0000037900000000 ] - [ 0.0000000000000000, 0.0001622100000000, 0.0000042500000000 ] - [ 0.0000000000000000, -0.0005214800000000, 0.0000042400000000 ] - [ 0.0000000000000000, -0.0002539800000000, 0.0000016900000000 ] - [ 0.0000000000000000, 0.0006348100000000, 0.0000051700000000 ] - [ 0.0000000000000000, 0.0002448700000000, 0.0000044800000000 ] - [ 0.0000000000000000, 0.0036041000000000, -0.0053376900000000 ] - [ 0.0000000000000000, -0.0000615900000000, -0.0000994900000000 ] - [ 0.0000000000000000, 0.0035929100000000, 0.0053588500000000 ] - [ 0.0000000000000000, -0.0000697000000000, 0.0000836900000000 ] - [ 0.0000000000000000, -0.0000031000000000, -0.0001004600000000 ] - [ 0.0000000000000000, 0.0000012600000000, 0.0000376200000000 ] - [ 0.0000000000000000, -0.0000029300000000, 0.0000881500000000 ] - [ 0.0000000000000000, 0.0000023300000000, -0.0000521800000000 ] - [ 0.0003353000000000, -0.0000215800000000, -0.0002934600000000 ] - [ -0.0003353000000000, -0.0000215800000000, -0.0002934600000000 ] - [ -0.0003395700000000, -0.0000222900000000, 0.0002820100000000 ] - [ 0.0003395700000000, -0.0000222900000000, 0.0002820100000000 ] - [ 0.0002291000000000, -0.0000225600000000, -0.0000008200000000 ] - [ -0.0002291000000000, -0.0000225600000000, -0.0000008200000000 ] - [ -0.0002305600000000, -0.0000213300000000, -0.0000060000000000 ] - [ 0.0002305600000000, -0.0000213300000000, -0.0000060000000000 ] - [ 0.0000000000000000, -0.0000300400000000, 0.0003823300000000 ] - [ 0.0000000000000000, 0.0000045400000000, -0.0000979000000000 ] - [ 0.0000000000000000, -0.0000282900000000, -0.0003719300000000 ] - [ 0.0000000000000000, 0.0000023700000000, 0.0001027500000000 ] - [ 0.0000000000000000, 0.0007026100000000, 0.0025789500000000 ] - [ 0.0000000000000000, -0.0000365500000000, 0.0003958200000000 ] - [ 0.0000000000000000, 0.0007051300000000, -0.0025793700000000 ] - [ 0.0000000000000000, -0.0000358900000000, -0.0003883400000000 ] - [ 0.0032612700000000, 0.0022574300000000, 0.0014622600000000 ] - [ -0.0032612700000000, 0.0022574300000000, 0.0014622600000000 ] - [ -0.0032890700000000, 0.0022681100000000, -0.0014582200000000 ] - [ 0.0032890700000000, 0.0022681100000000, -0.0014582200000000 ] - [ -0.0000256700000000, 0.0000009400000000, 0.0000235800000000 ] - [ 0.0000256700000000, 0.0000009400000000, 0.0000235800000000 ] - [ 0.0000276500000000, 0.0000002700000000, -0.0000131500000000 ] - [ -0.0000276500000000, 0.0000002700000000, -0.0000131500000000 ] - [ 0.0000002800000000, -0.0017904400000000, 0.0000018000000000 ] - [ -0.0000002800000000, -0.0017904400000000, 0.0000018000000000 ] - [ 0.0000009000000000, 0.0013025700000000, -0.0000056400000000 ] - [ -0.0000009000000000, 0.0013025700000000, -0.0000056400000000 ] - [ -0.0000000700000000, -0.0000827300000000, -0.0000047700000000 ] - [ 0.0000000700000000, -0.0000827300000000, -0.0000047700000000 ] - [ 0.0000018300000000, 0.0000750800000000, -0.0000044500000000 ] - [ -0.0000018300000000, 0.0000750800000000, -0.0000044500000000 ] - [ 0.0000677300000000, 0.0055966900000000, -0.0000037100000000 ] - [ -0.0000677300000000, 0.0055966900000000, -0.0000037100000000 ] - [ 0.0000012400000000, -0.0027230300000000, 0.0000003600000000 ] - [ -0.0000012400000000, -0.0027230300000000, 0.0000003600000000 ] - [ 0.0000006600000000, 0.0000029800000000, 0.0000017900000000 ] - [ -0.0000006600000000, 0.0000029800000000, 0.0000017900000000 ] - [ -0.0000017000000000, -0.0000037300000000, 0.0000012800000000 ] - [ 0.0000017000000000, -0.0000037300000000, 0.0000012800000000 ] - [ 0.0000000000000000, 0.0065405000000000, -0.0002143400000000 ] - [ 0.0000000000000000, -0.0000211000000000, 0.0000030800000000 ] - [ 0.0000000000000000, -0.0033759900000000, -0.0000041500000000 ] - [ 0.0000000000000000, -0.0001661000000000, -0.0000016200000000 ] - [ 0.0000000000000000, 0.0000085100000000, 0.0000004700000000 ] - [ 0.0000000000000000, 0.0000517700000000, 0.0000002300000000 ] - [ 0.0000000000000000, -0.0000015300000000, 0.0000005400000000 ] - [ 0.0000000000000000, -0.0000527300000000, -0.0000027400000000 ] - [ 0.0000000000000000, 0.0003028700000000, 0.0018650400000000 ] - [ 0.0000000000000000, -0.0000055500000000, -0.0000337800000000 ] - [ 0.0000000000000000, 0.0002971400000000, -0.0018646000000000 ] - [ 0.0000000000000000, -0.0000018800000000, 0.0000409900000000 ] - [ 0.0000000000000000, 0.0000775000000000, -0.0008832700000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0002602400000000 ] - [ 0.0000000000000000, 0.0000766000000000, 0.0008795800000000 ] - [ 0.0000000000000000, -0.0000019900000000, 0.0002596500000000 ] - [ -0.0008089200000000, -0.0001449700000000, -0.0016354800000000 ] - [ 0.0008089200000000, -0.0001449700000000, -0.0016354800000000 ] - [ 0.0008096000000000, -0.0001441500000000, 0.0016412700000000 ] - [ -0.0008096000000000, -0.0001441500000000, 0.0016412700000000 ] - [ 0.0001233800000000, -0.0000044400000000, 0.0001426600000000 ] - [ -0.0001233800000000, -0.0000044400000000, 0.0001426600000000 ] - [ -0.0001258200000000, -0.0000043000000000, -0.0001432500000000 ] - [ 0.0001258200000000, -0.0000043000000000, -0.0001432500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004256100000000, 0.0005265500000000, 0.0006978100000000 ] - [ -0.0004256100000000, 0.0005265500000000, 0.0006978100000000 ] - [ 0.0004256100000000, -0.0005265500000000, 0.0006978100000000 ] - [ -0.0004256100000000, -0.0005265500000000, 0.0006978100000000 ] - [ -0.0000315300000000, -0.0000169800000000, -0.0004809300000000 ] - [ 0.0000315300000000, -0.0000169800000000, -0.0004809300000000 ] - [ -0.0000315300000000, 0.0000169800000000, -0.0004809300000000 ] - [ 0.0000315300000000, 0.0000169800000000, -0.0004809300000000 ] - [ 0.0000000000000000, -0.0018780900000000, 0.0032434500000000 ] - [ 0.0000000000000000, 0.0002387000000000, 0.0008968500000000 ] - [ 0.0000000000000000, 0.0018780900000000, 0.0032434500000000 ] - [ 0.0000000000000000, -0.0002387000000000, 0.0008968500000000 ] - [ 0.0000000000000000, -0.0000050200000000, -0.0005169200000000 ] - [ 0.0000000000000000, -0.0000073600000000, -0.0004967000000000 ] - [ 0.0000000000000000, 0.0000050200000000, -0.0005169200000000 ] - [ 0.0000000000000000, 0.0000073600000000, -0.0004967000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020433700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006704200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004910900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002921600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002684900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006348700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007080400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004037500000000 ] - [ -0.0001983000000000, 0.0000000000000000, -0.0006613000000000 ] - [ 0.0001983000000000, 0.0000000000000000, -0.0006613000000000 ] - [ 0.0003279600000000, 0.0000000000000000, -0.0001314600000000 ] - [ -0.0003279600000000, 0.0000000000000000, -0.0001314600000000 ] - [ -0.0000954700000000, 0.0000000000000000, -0.0008063300000000 ] - [ 0.0000954700000000, 0.0000000000000000, -0.0008063300000000 ] - [ -0.0000993800000000, 0.0000000000000000, -0.0002158900000000 ] - [ 0.0000993800000000, 0.0000000000000000, -0.0002158900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1020012600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048708300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035136800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021986200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008434900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008583500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008604400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008790900000000 ] - [ -0.0111352700000000, 0.0000000000000000, -0.0015265300000000 ] - [ 0.0111352700000000, 0.0000000000000000, -0.0015265300000000 ] - [ -0.0011619600000000, 0.0000000000000000, -0.0020177200000000 ] - [ 0.0011619600000000, 0.0000000000000000, -0.0020177200000000 ] - [ 0.0001089500000000, 0.0000000000000000, 0.0009170500000000 ] - [ -0.0001089500000000, 0.0000000000000000, 0.0009170500000000 ] - [ 0.0000934300000000, 0.0000000000000000, 0.0008269100000000 ] - [ -0.0000934300000000, 0.0000000000000000, 0.0008269100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0098642700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023596100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023672200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005888900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016669200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009534100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009553500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004458000000000 ] - [ 0.0000000000000000, -0.0081895800000000, 0.0033369100000000 ] - [ 0.0000000000000000, -0.0015103500000000, -0.0004868300000000 ] - [ 0.0000000000000000, 0.0081895800000000, 0.0033369100000000 ] - [ 0.0000000000000000, 0.0015103500000000, -0.0004868300000000 ] - [ 0.0000000000000000, 0.0000728600000000, 0.0008142800000000 ] - [ 0.0000000000000000, 0.0000852800000000, 0.0008685500000000 ] - [ 0.0000000000000000, -0.0000728600000000, 0.0008142800000000 ] - [ 0.0000000000000000, -0.0000852800000000, 0.0008685500000000 ] - [ -0.0004692000000000, 0.0000002100000000, 0.0008286400000000 ] - [ 0.0004692000000000, 0.0000002100000000, 0.0008286400000000 ] - [ -0.0004692000000000, -0.0000002100000000, 0.0008286400000000 ] - [ 0.0004692000000000, -0.0000002100000000, 0.0008286400000000 ] - [ 0.0005131900000000, 0.0002864900000000, 0.0008327400000000 ] - [ -0.0005131900000000, 0.0002864900000000, 0.0008327400000000 ] - [ 0.0005131900000000, -0.0002864900000000, 0.0008327400000000 ] - [ -0.0005131900000000, -0.0002864900000000, 0.0008327400000000 ] - [ 0.0000000000000000, 0.0003792300000000, 0.0007844200000000 ] - [ 0.0000000000000000, -0.0000994600000000, 0.0009847100000000 ] - [ 0.0000000000000000, -0.0003792300000000, 0.0007844200000000 ] - [ 0.0000000000000000, 0.0000994600000000, 0.0009847100000000 ] - [ 0.0000000000000000, 0.0025671200000000, 0.0029640100000000 ] - [ 0.0000000000000000, 0.0003904100000000, -0.0002849400000000 ] - [ 0.0000000000000000, -0.0025671200000000, 0.0029640100000000 ] - [ 0.0000000000000000, -0.0003904100000000, -0.0002849400000000 ] - [ 0.0014689500000000, 0.0018213500000000, -0.0022564000000000 ] - [ -0.0014689500000000, 0.0018213500000000, -0.0022564000000000 ] - [ 0.0014689500000000, -0.0018213500000000, -0.0022564000000000 ] - [ -0.0014689500000000, -0.0018213500000000, -0.0022564000000000 ] - [ 0.0000191700000000, 0.0000231900000000, 0.0008775000000000 ] - [ -0.0000191700000000, 0.0000231900000000, 0.0008775000000000 ] - [ 0.0000191700000000, -0.0000231900000000, 0.0008775000000000 ] - [ -0.0000191700000000, -0.0000231900000000, 0.0008775000000000 ] - [ 0.0053314700000000, 0.0000000000000000, 0.0033484500000000 ] - [ -0.0053314700000000, 0.0000000000000000, 0.0033484500000000 ] - [ 0.0000922700000000, 0.0000000000000000, -0.0004806600000000 ] - [ -0.0000922700000000, 0.0000000000000000, -0.0004806600000000 ] - [ 0.0000957200000000, 0.0000000000000000, 0.0008149800000000 ] - [ -0.0000957200000000, 0.0000000000000000, 0.0008149800000000 ] - [ -0.0000429300000000, 0.0000000000000000, 0.0008723800000000 ] - [ 0.0000429300000000, 0.0000000000000000, 0.0008723800000000 ] - [ -0.0079024800000000, 0.0000000000000000, 0.0093612200000000 ] - [ 0.0079024800000000, 0.0000000000000000, 0.0093612200000000 ] - [ 0.0003737400000000, 0.0000000000000000, 0.0024463900000000 ] - [ -0.0003737400000000, 0.0000000000000000, 0.0024463900000000 ] - [ -0.0000048500000000, 0.0000000000000000, -0.0012426600000000 ] - [ 0.0000048500000000, 0.0000000000000000, -0.0012426600000000 ] - [ -0.0000131300000000, 0.0000000000000000, -0.0012112000000000 ] - [ 0.0000131300000000, 0.0000000000000000, -0.0012112000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0843091400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009276000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028138600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014463900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014937900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011921800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013114400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010329500000000 ] - [ 0.0000000000000000, -0.0017880800000000, -0.0031929300000000 ] - [ 0.0000000000000000, 0.0006813800000000, -0.0006483600000000 ] - [ 0.0000000000000000, 0.0017880800000000, -0.0031929300000000 ] - [ 0.0000000000000000, -0.0006813800000000, -0.0006483600000000 ] - [ 0.0000000000000000, -0.0001258100000000, -0.0019158400000000 ] - [ 0.0000000000000000, -0.0002433200000000, -0.0007786100000000 ] - [ 0.0000000000000000, 0.0001258100000000, -0.0019158400000000 ] - [ 0.0000000000000000, 0.0002433200000000, -0.0007786100000000 ] - [ -0.0015461300000000, -0.0024614600000000, -0.0002286200000000 ] - [ 0.0015461300000000, -0.0024614600000000, -0.0002286200000000 ] - [ -0.0015461300000000, 0.0024614600000000, -0.0002286200000000 ] - [ 0.0015461300000000, 0.0024614600000000, -0.0002286200000000 ] - [ -0.0000592700000000, -0.0000274500000000, -0.0012515200000000 ] - [ 0.0000592700000000, -0.0000274500000000, -0.0012515200000000 ] - [ -0.0000592700000000, 0.0000274500000000, -0.0012515200000000 ] - [ 0.0000592700000000, 0.0000274500000000, -0.0012515200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004278500000000, -0.0005307000000000, -0.0006916300000000 ] - [ 0.0004278500000000, -0.0005307000000000, -0.0006916300000000 ] - [ -0.0004278500000000, 0.0005307000000000, -0.0006916300000000 ] - [ 0.0004278500000000, 0.0005307000000000, -0.0006916300000000 ] - [ 0.0000316700000000, 0.0000174600000000, 0.0004790100000000 ] - [ -0.0000316700000000, 0.0000174600000000, 0.0004790100000000 ] - [ 0.0000316700000000, -0.0000174600000000, 0.0004790100000000 ] - [ -0.0000316700000000, -0.0000174600000000, 0.0004790100000000 ] - [ 0.0000000000000000, 0.0018949700000000, -0.0032462700000000 ] - [ 0.0000000000000000, -0.0002384700000000, -0.0008941100000000 ] - [ 0.0000000000000000, -0.0018949700000000, -0.0032462700000000 ] - [ 0.0000000000000000, 0.0002384700000000, -0.0008941100000000 ] - [ 0.0000000000000000, 0.0000058500000000, 0.0005170100000000 ] - [ 0.0000000000000000, 0.0000071000000000, 0.0004964600000000 ] - [ 0.0000000000000000, -0.0000058500000000, 0.0005170100000000 ] - [ 0.0000000000000000, -0.0000071000000000, 0.0004964600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017008700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006718800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004915100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002932200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002664400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006319100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007054100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004026700000000 ] - [ 0.0001971200000000, 0.0000000000000000, 0.0006654200000000 ] - [ -0.0001971200000000, 0.0000000000000000, 0.0006654200000000 ] - [ -0.0003255300000000, 0.0000000000000000, 0.0001319200000000 ] - [ 0.0003255300000000, 0.0000000000000000, 0.0001319200000000 ] - [ 0.0000962800000000, 0.0000000000000000, 0.0008017500000000 ] - [ -0.0000962800000000, 0.0000000000000000, 0.0008017500000000 ] - [ 0.0001000000000000, 0.0000000000000000, 0.0002137000000000 ] - [ -0.0001000000000000, 0.0000000000000000, 0.0002137000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0979171900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0048286100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034646300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021667800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008527400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008664400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008722500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008869100000000 ] - [ 0.0109833300000000, 0.0000000000000000, 0.0015042800000000 ] - [ -0.0109833300000000, 0.0000000000000000, 0.0015042800000000 ] - [ 0.0011500000000000, 0.0000000000000000, 0.0020217600000000 ] - [ -0.0011500000000000, 0.0000000000000000, 0.0020217600000000 ] - [ -0.0001100600000000, 0.0000000000000000, -0.0008965900000000 ] - [ 0.0001100600000000, 0.0000000000000000, -0.0008965900000000 ] - [ -0.0000940500000000, 0.0000000000000000, -0.0008058800000000 ] - [ 0.0000940500000000, 0.0000000000000000, -0.0008058800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096310200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023306600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023244800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005718900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016592400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009453400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009426900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004325900000000 ] - [ 0.0000000000000000, 0.0080527900000000, -0.0033500600000000 ] - [ 0.0000000000000000, 0.0015024000000000, 0.0004687700000000 ] - [ 0.0000000000000000, -0.0080527900000000, -0.0033500600000000 ] - [ 0.0000000000000000, -0.0015024000000000, 0.0004687700000000 ] - [ 0.0000000000000000, -0.0000728300000000, -0.0008267800000000 ] - [ 0.0000000000000000, -0.0000866300000000, -0.0008837300000000 ] - [ 0.0000000000000000, 0.0000728300000000, -0.0008267800000000 ] - [ 0.0000000000000000, 0.0000866300000000, -0.0008837300000000 ] - [ 0.0004695000000000, 0.0000021100000000, -0.0008420100000000 ] - [ -0.0004695000000000, 0.0000021100000000, -0.0008420100000000 ] - [ 0.0004695000000000, -0.0000021100000000, -0.0008420100000000 ] - [ -0.0004695000000000, -0.0000021100000000, -0.0008420100000000 ] - [ -0.0005171900000000, -0.0002872900000000, -0.0008383900000000 ] - [ 0.0005171900000000, -0.0002872900000000, -0.0008383900000000 ] - [ -0.0005171900000000, 0.0002872900000000, -0.0008383900000000 ] - [ 0.0005171900000000, 0.0002872900000000, -0.0008383900000000 ] - [ 0.0000000000000000, -0.0003751100000000, -0.0007702100000000 ] - [ 0.0000000000000000, 0.0001009900000000, -0.0009762200000000 ] - [ 0.0000000000000000, 0.0003751100000000, -0.0007702100000000 ] - [ 0.0000000000000000, -0.0001009900000000, -0.0009762200000000 ] - [ 0.0000000000000000, -0.0025877000000000, -0.0029641200000000 ] - [ 0.0000000000000000, -0.0003918200000000, 0.0002992500000000 ] - [ 0.0000000000000000, 0.0025877000000000, -0.0029641200000000 ] - [ 0.0000000000000000, 0.0003918200000000, 0.0002992500000000 ] - [ -0.0014508200000000, -0.0017979500000000, 0.0022801100000000 ] - [ 0.0014508200000000, -0.0017979500000000, 0.0022801100000000 ] - [ -0.0014508200000000, 0.0017979500000000, 0.0022801100000000 ] - [ 0.0014508200000000, 0.0017979500000000, 0.0022801100000000 ] - [ -0.0000173500000000, -0.0000220200000000, -0.0008628400000000 ] - [ 0.0000173500000000, -0.0000220200000000, -0.0008628400000000 ] - [ -0.0000173500000000, 0.0000220200000000, -0.0008628400000000 ] - [ 0.0000173500000000, 0.0000220200000000, -0.0008628400000000 ] - [ -0.0053626600000000, 0.0000000000000000, -0.0033385000000000 ] - [ 0.0053626600000000, 0.0000000000000000, -0.0033385000000000 ] - [ -0.0000922000000000, 0.0000000000000000, 0.0004745100000000 ] - [ 0.0000922000000000, 0.0000000000000000, 0.0004745100000000 ] - [ -0.0000943900000000, 0.0000000000000000, -0.0008258100000000 ] - [ 0.0000943900000000, 0.0000000000000000, -0.0008258100000000 ] - [ 0.0000462600000000, 0.0000000000000000, -0.0008796300000000 ] - [ -0.0000462600000000, 0.0000000000000000, -0.0008796300000000 ] - [ 0.0079135200000000, 0.0000000000000000, -0.0093686500000000 ] - [ -0.0079135200000000, 0.0000000000000000, -0.0093686500000000 ] - [ -0.0003723300000000, 0.0000000000000000, -0.0024347200000000 ] - [ 0.0003723300000000, 0.0000000000000000, -0.0024347200000000 ] - [ 0.0000063400000000, 0.0000000000000000, 0.0012431300000000 ] - [ -0.0000063400000000, 0.0000000000000000, 0.0012431300000000 ] - [ 0.0000096700000000, 0.0000000000000000, 0.0012095800000000 ] - [ -0.0000096700000000, 0.0000000000000000, 0.0012095800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0796197700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009227100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027925500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014380800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014932100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011890700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013102100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010240300000000 ] - [ 0.0000000000000000, 0.0017701900000000, 0.0031836500000000 ] - [ 0.0000000000000000, -0.0006800900000000, 0.0006513600000000 ] - [ 0.0000000000000000, -0.0017701900000000, 0.0031836500000000 ] - [ 0.0000000000000000, 0.0006800900000000, 0.0006513600000000 ] - [ 0.0000000000000000, 0.0001270000000000, 0.0019111500000000 ] - [ 0.0000000000000000, 0.0002449700000000, 0.0007718500000000 ] - [ 0.0000000000000000, -0.0001270000000000, 0.0019111500000000 ] - [ 0.0000000000000000, -0.0002449700000000, 0.0007718500000000 ] - [ 0.0015529900000000, 0.0024654200000000, 0.0002197900000000 ] - [ -0.0015529900000000, 0.0024654200000000, 0.0002197900000000 ] - [ 0.0015529900000000, -0.0024654200000000, 0.0002197900000000 ] - [ -0.0015529900000000, -0.0024654200000000, 0.0002197900000000 ] - [ 0.0000556200000000, 0.0000263700000000, 0.0012495500000000 ] - [ -0.0000556200000000, 0.0000263700000000, 0.0012495500000000 ] - [ 0.0000556200000000, -0.0000263700000000, 0.0012495500000000 ] - [ -0.0000556200000000, -0.0000263700000000, 0.0012495500000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0018730600000000, 0.0000164900000000, -0.0000111000000000 ] - [ 0.0009076400000000, -0.0000050000000000, 0.0000026200000000 ] - [ -0.0018730600000000, -0.0000164900000000, -0.0000111000000000 ] - [ 0.0009076400000000, 0.0000050000000000, 0.0000026200000000 ] - [ -0.0000303300000000, 0.0000003100000000, 0.0000019600000000 ] - [ 0.0000264600000000, 0.0000000000000000, -0.0000001800000000 ] - [ -0.0000303300000000, -0.0000003100000000, 0.0000019600000000 ] - [ 0.0000264600000000, 0.0000000000000000, -0.0000001800000000 ] - [ 0.0030000000000000, -0.0059883100000000, -0.0002730800000000 ] - [ 0.0029868700000000, 0.0059099700000000, 0.0002677100000000 ] - [ 0.0030000000000000, 0.0059883100000000, -0.0002730800000000 ] - [ 0.0029868700000000, -0.0059099700000000, 0.0002677100000000 ] - [ 0.0000009700000000, -0.0000030500000000, 0.0000010800000000 ] - [ 0.0000007900000000, 0.0000037900000000, 0.0000016600000000 ] - [ 0.0000009700000000, 0.0000030500000000, 0.0000010800000000 ] - [ 0.0000007900000000, -0.0000037900000000, 0.0000016600000000 ] - [ 0.0033267100000000, 0.0000000000000000, -0.0063811200000000 ] - [ 0.0033238300000000, 0.0000000000000000, 0.0062920700000000 ] - [ -0.0000211400000000, 0.0000000000000000, -0.0000394500000000 ] - [ -0.0000142800000000, 0.0000000000000000, 0.0000363700000000 ] - [ 0.0000060000000000, 0.0000000000000000, -0.0000045600000000 ] - [ 0.0000065800000000, 0.0000000000000000, 0.0000060400000000 ] - [ -0.0000013500000000, 0.0000000000000000, 0.0001274300000000 ] - [ -0.0000011400000000, 0.0000000000000000, -0.0001245000000000 ] - [ 0.0000830100000000, 0.0000000000000000, -0.0000115600000000 ] - [ 0.0000791600000000, 0.0000000000000000, 0.0000057500000000 ] - [ -0.0003028500000000, 0.0000000000000000, -0.0000003100000000 ] - [ 0.0003040800000000, 0.0000000000000000, 0.0000016700000000 ] - [ 0.0001710000000000, 0.0000000000000000, 0.0000127400000000 ] - [ 0.0000631400000000, 0.0000000000000000, -0.0000034400000000 ] - [ -0.0000965900000000, 0.0000000000000000, 0.0000011100000000 ] - [ 0.0000979500000000, 0.0000000000000000, -0.0000011600000000 ] - [ 0.0081305400000000, 0.0000000000000000, -0.0078988300000000 ] - [ 0.0066416600000000, 0.0000000000000000, 0.0079174400000000 ] - [ 0.0002286900000000, 0.0000000000000000, 0.0003683500000000 ] - [ 0.0002072000000000, 0.0000000000000000, -0.0003786000000000 ] - [ 0.0000001500000000, 0.0000000000000000, -0.0000124800000000 ] - [ -0.0000010000000000, 0.0000000000000000, -0.0000020200000000 ] - [ 0.0000005600000000, 0.0000000000000000, -0.0000199700000000 ] - [ -0.0000001300000000, 0.0000000000000000, 0.0000040500000000 ] - [ 0.0124627600000000, 0.0000000000000000, -0.0000635800000000 ] - [ -0.0112845200000000, 0.0000000000000000, -0.0000047000000000 ] - [ 0.0010050700000000, 0.0000000000000000, 0.0000181000000000 ] - [ -0.0010233600000000, 0.0000000000000000, 0.0000068200000000 ] - [ 0.0000751000000000, 0.0000000000000000, 0.0000051900000000 ] - [ -0.0000608300000000, 0.0000000000000000, 0.0000067800000000 ] - [ 0.0000864600000000, 0.0000000000000000, 0.0000072800000000 ] - [ -0.0000875100000000, 0.0000000000000000, 0.0000081100000000 ] - [ 0.0003073300000000, 0.0000000000000000, 0.0018006000000000 ] - [ 0.0002905900000000, 0.0000000000000000, -0.0017609300000000 ] - [ -0.0000044000000000, 0.0000000000000000, -0.0006767700000000 ] - [ -0.0000047900000000, 0.0000000000000000, 0.0006835800000000 ] - [ 0.0000796900000000, 0.0000000000000000, 0.0001311900000000 ] - [ 0.0000726400000000, 0.0000000000000000, -0.0001274000000000 ] - [ -0.0000012000000000, 0.0000000000000000, 0.0002513800000000 ] - [ -0.0000027100000000, 0.0000000000000000, -0.0002382500000000 ] - [ -0.0001373700000000, 0.0022108000000000, -0.0024867900000000 ] - [ -0.0001495600000000, -0.0021875300000000, 0.0024437100000000 ] - [ -0.0001373700000000, -0.0022108000000000, -0.0024867900000000 ] - [ -0.0001495600000000, 0.0021875300000000, 0.0024437100000000 ] - [ -0.0000028100000000, -0.0000290200000000, -0.0000360300000000 ] - [ -0.0000029400000000, 0.0000267200000000, 0.0000180400000000 ] - [ -0.0000028100000000, 0.0000290200000000, -0.0000360300000000 ] - [ -0.0000029400000000, -0.0000267200000000, 0.0000180400000000 ] - [ 0.0007254800000000, -0.0000028700000000, -0.0000038200000000 ] - [ -0.0007563800000000, 0.0000003900000000, -0.0000098300000000 ] - [ 0.0007254800000000, 0.0000028700000000, -0.0000038200000000 ] - [ -0.0007563800000000, -0.0000003900000000, -0.0000098300000000 ] - [ 0.0003831900000000, -0.0000077700000000, -0.0000142300000000 ] - [ -0.0005012500000000, -0.0000002500000000, -0.0000027600000000 ] - [ 0.0003831900000000, 0.0000077700000000, -0.0000142300000000 ] - [ -0.0005012500000000, 0.0000002500000000, -0.0000027600000000 ] - [ -0.0000024000000000, -0.0001250200000000, 0.0000618700000000 ] - [ -0.0000044800000000, 0.0001254800000000, -0.0000568100000000 ] - [ -0.0000024000000000, 0.0001250200000000, 0.0000618700000000 ] - [ -0.0000044800000000, -0.0001254800000000, -0.0000568100000000 ] - [ -0.0000595000000000, 0.0008116600000000, 0.0015639600000000 ] - [ -0.0000928200000000, -0.0008075600000000, -0.0015366000000000 ] - [ -0.0000595000000000, -0.0008116600000000, 0.0015639600000000 ] - [ -0.0000928200000000, 0.0008075600000000, -0.0015366000000000 ] - [ 0.0055954000000000, 0.0000379200000000, 0.0000172000000000 ] - [ -0.0027248100000000, 0.0000149600000000, 0.0000164800000000 ] - [ 0.0055954000000000, -0.0000379200000000, 0.0000172000000000 ] - [ -0.0027248100000000, -0.0000149600000000, 0.0000164800000000 ] - [ 0.0000021100000000, 0.0000003400000000, 0.0000033600000000 ] - [ -0.0000052400000000, 0.0000003100000000, 0.0000054700000000 ] - [ 0.0000021100000000, -0.0000003400000000, 0.0000033600000000 ] - [ -0.0000052400000000, -0.0000003100000000, 0.0000054700000000 ] - [ 0.0065418300000000, 0.0000000000000000, 0.0000603600000000 ] - [ -0.0033750400000000, 0.0000000000000000, 0.0000123200000000 ] - [ -0.0000177300000000, 0.0000000000000000, -0.0000116100000000 ] - [ -0.0001670800000000, 0.0000000000000000, 0.0000020200000000 ] - [ 0.0000130600000000, 0.0000000000000000, -0.0000066000000000 ] - [ -0.0000016400000000, 0.0000000000000000, -0.0000077800000000 ] - [ 0.0000557100000000, 0.0000000000000000, -0.0000055100000000 ] - [ -0.0000540400000000, 0.0000000000000000, -0.0000070100000000 ] - [ -0.0769090300000000, 0.0000000000000000, -0.0003097600000000 ] - [ 0.0241817400000000, 0.0000000000000000, -0.0000193400000000 ] - [ 0.0000531300000000, 0.0000000000000000, -0.0000102600000000 ] - [ 0.0004495100000000, 0.0000000000000000, -0.0000000700000000 ] - [ -0.0000308400000000, 0.0000000000000000, 0.0000035000000000 ] - [ 0.0000337100000000, 0.0000000000000000, 0.0000048000000000 ] - [ -0.0000167900000000, 0.0000000000000000, 0.0000022900000000 ] - [ 0.0000144800000000, 0.0000000000000000, 0.0000036700000000 ] - [ 0.0074341400000000, 0.0000000000000000, 0.0225872900000000 ] - [ 0.0074298500000000, 0.0000000000000000, -0.0222554600000000 ] - [ 0.0000260200000000, 0.0000000000000000, -0.0003743300000000 ] - [ 0.0000342800000000, 0.0000000000000000, 0.0003690500000000 ] - [ 0.0000113400000000, 0.0000000000000000, -0.0000675100000000 ] - [ 0.0000111200000000, 0.0000000000000000, 0.0000734600000000 ] - [ -0.0000006600000000, 0.0000000000000000, -0.0001295000000000 ] - [ -0.0000005000000000, 0.0000000000000000, 0.0001310100000000 ] - [ -0.0000258900000000, 0.0005919900000000, 0.0012340900000000 ] - [ -0.0000203800000000, -0.0005853900000000, -0.0012209500000000 ] - [ -0.0000258900000000, -0.0005919900000000, 0.0012340900000000 ] - [ -0.0000203800000000, 0.0005853900000000, -0.0012209500000000 ] - [ -0.0000282700000000, 0.0001152800000000, -0.0005252200000000 ] - [ -0.0000180700000000, -0.0001100100000000, 0.0005212000000000 ] - [ -0.0000282700000000, -0.0001152800000000, -0.0005252200000000 ] - [ -0.0000180700000000, 0.0001100100000000, 0.0005212000000000 ] - [ -0.0033752700000000, 0.0000615300000000, 0.0000342700000000 ] - [ 0.0012572700000000, -0.0000078400000000, -0.0000155500000000 ] - [ -0.0033752700000000, -0.0000615300000000, 0.0000342700000000 ] - [ 0.0012572700000000, 0.0000078400000000, -0.0000155500000000 ] - [ -0.0000273700000000, -0.0000004800000000, 0.0000015300000000 ] - [ 0.0000226800000000, 0.0000000600000000, 0.0000029900000000 ] - [ -0.0000273700000000, 0.0000004800000000, 0.0000015300000000 ] - [ 0.0000226800000000, -0.0000000600000000, 0.0000029900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0070424500000000, 0.0022863200000000 ] - [ 0.0000000000000000, -0.0002797400000000, -0.0005316600000000 ] - [ 0.0000000000000000, 0.0070424500000000, 0.0022863200000000 ] - [ 0.0000000000000000, 0.0002797400000000, -0.0005316600000000 ] - [ 0.0000000000000000, 0.0000175400000000, 0.0008796300000000 ] - [ 0.0000000000000000, 0.0000315200000000, 0.0005568900000000 ] - [ 0.0000000000000000, -0.0000175400000000, 0.0008796300000000 ] - [ 0.0000000000000000, -0.0000315200000000, 0.0005568900000000 ] - [ -0.0004189400000000, -0.0004021900000000, -0.0026517100000000 ] - [ 0.0004189400000000, -0.0004021900000000, -0.0026517100000000 ] - [ -0.0004189400000000, 0.0004021900000000, -0.0026517100000000 ] - [ 0.0004189400000000, 0.0004021900000000, -0.0026517100000000 ] - [ 0.0000023100000000, 0.0000022200000000, 0.0007037100000000 ] - [ -0.0000023100000000, 0.0000022200000000, 0.0007037100000000 ] - [ 0.0000023100000000, -0.0000022200000000, 0.0007037100000000 ] - [ -0.0000023100000000, -0.0000022200000000, 0.0007037100000000 ] - [ -0.0069628900000000, 0.0000000000000000, 0.0022621300000000 ] - [ 0.0069628900000000, 0.0000000000000000, 0.0022621300000000 ] - [ -0.0002821500000000, 0.0000000000000000, -0.0005259100000000 ] - [ 0.0002821500000000, 0.0000000000000000, -0.0005259100000000 ] - [ 0.0000174700000000, 0.0000000000000000, 0.0008808900000000 ] - [ -0.0000174700000000, 0.0000000000000000, 0.0008808900000000 ] - [ 0.0000317800000000, 0.0000000000000000, 0.0005560800000000 ] - [ -0.0000317800000000, 0.0000000000000000, 0.0005560800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031281200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003454500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000329000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001393300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031104400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000373500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003505300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001421900000000 ] - [ -0.0009386800000000, 0.0000000000000000, 0.0093699100000000 ] - [ 0.0009386800000000, 0.0000000000000000, 0.0093699100000000 ] - [ 0.0009340900000000, 0.0000000000000000, 0.0024399800000000 ] - [ -0.0009340900000000, 0.0000000000000000, 0.0024399800000000 ] - [ 0.0000030100000000, 0.0000000000000000, -0.0012490900000000 ] - [ -0.0000030100000000, 0.0000000000000000, -0.0012490900000000 ] - [ 0.0000157600000000, 0.0000000000000000, -0.0012164600000000 ] - [ -0.0000157600000000, 0.0000000000000000, -0.0012164600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0843504700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009552100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028297400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014552900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014871900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011847500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013042000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010235400000000 ] - [ -0.0018720400000000, 0.0000000000000000, -0.0031867500000000 ] - [ 0.0018720400000000, 0.0000000000000000, -0.0031867500000000 ] - [ 0.0000375200000000, 0.0000000000000000, -0.0006411200000000 ] - [ -0.0000375200000000, 0.0000000000000000, -0.0006411200000000 ] - [ 0.0008785200000000, 0.0000000000000000, -0.0019037600000000 ] - [ -0.0008785200000000, 0.0000000000000000, -0.0019037600000000 ] - [ 0.0002589300000000, 0.0000000000000000, -0.0007696700000000 ] - [ -0.0002589300000000, 0.0000000000000000, -0.0007696700000000 ] - [ -0.0016478100000000, 0.0028152300000000, -0.0002280800000000 ] - [ 0.0016478100000000, 0.0028152300000000, -0.0002280800000000 ] - [ -0.0016478100000000, -0.0028152300000000, -0.0002280800000000 ] - [ 0.0016478100000000, -0.0028152300000000, -0.0002280800000000 ] - [ 0.0001422900000000, -0.0001588800000000, -0.0012564100000000 ] - [ -0.0001422900000000, -0.0001588800000000, -0.0012564100000000 ] - [ 0.0001422900000000, 0.0001588800000000, -0.0012564100000000 ] - [ -0.0001422900000000, 0.0001588800000000, -0.0012564100000000 ] - [ 0.0000000000000000, 0.0008837200000000, -0.0019215800000000 ] - [ 0.0000000000000000, 0.0002602100000000, -0.0007783600000000 ] - [ 0.0000000000000000, -0.0008837200000000, -0.0019215800000000 ] - [ 0.0000000000000000, -0.0002602100000000, -0.0007783600000000 ] - [ 0.0000000000000000, -0.0018573800000000, -0.0031888200000000 ] - [ 0.0000000000000000, 0.0000366500000000, -0.0006569700000000 ] - [ 0.0000000000000000, 0.0018573800000000, -0.0031888200000000 ] - [ 0.0000000000000000, -0.0000366500000000, -0.0006569700000000 ] - [ -0.0001597900000000, 0.0001438000000000, -0.0012461900000000 ] - [ 0.0001597900000000, 0.0001438000000000, -0.0012461900000000 ] - [ -0.0001597900000000, -0.0001438000000000, -0.0012461900000000 ] - [ 0.0001597900000000, -0.0001438000000000, -0.0012461900000000 ] - [ 0.0028014000000000, -0.0016281000000000, -0.0002211500000000 ] - [ -0.0028014000000000, -0.0016281000000000, -0.0002211500000000 ] - [ 0.0028014000000000, 0.0016281000000000, -0.0002211500000000 ] - [ -0.0028014000000000, 0.0016281000000000, -0.0002211500000000 ] - [ 0.0000000000000000, -0.0009228100000000, 0.0093598300000000 ] - [ 0.0000000000000000, 0.0009173700000000, 0.0024415800000000 ] - [ 0.0000000000000000, 0.0009228100000000, 0.0093598300000000 ] - [ 0.0000000000000000, -0.0009173700000000, 0.0024415800000000 ] - [ 0.0000000000000000, 0.0000034400000000, -0.0012384100000000 ] - [ 0.0000000000000000, 0.0000162200000000, -0.0012063500000000 ] - [ 0.0000000000000000, -0.0000034400000000, -0.0012384100000000 ] - [ 0.0000000000000000, -0.0000162200000000, -0.0012063500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0795834900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027769500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008925800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014279300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014993200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013159500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011958000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010329200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2262286400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028982100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029072900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023912600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019353700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017608400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017610800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015681600000000 ] - [ 0.0225731100000000, 0.0000000000000000, 0.0079513400000000 ] - [ -0.0225731100000000, 0.0000000000000000, 0.0079513400000000 ] - [ -0.0003737700000000, 0.0000000000000000, -0.0019515400000000 ] - [ 0.0003737700000000, 0.0000000000000000, -0.0019515400000000 ] - [ -0.0000707000000000, 0.0000000000000000, 0.0019555200000000 ] - [ 0.0000707000000000, 0.0000000000000000, 0.0019555200000000 ] - [ -0.0001312600000000, 0.0000000000000000, 0.0015762900000000 ] - [ 0.0001312600000000, 0.0000000000000000, 0.0015762900000000 ] - [ 0.0005240900000000, -0.0012334100000000, 0.0016737900000000 ] - [ -0.0005240900000000, -0.0012334100000000, 0.0016737900000000 ] - [ 0.0005240900000000, 0.0012334100000000, 0.0016737900000000 ] - [ -0.0005240900000000, 0.0012334100000000, 0.0016737900000000 ] - [ -0.0012251600000000, 0.0005206900000000, 0.0016704200000000 ] - [ 0.0012251600000000, 0.0005206900000000, 0.0016704200000000 ] - [ -0.0012251600000000, -0.0005206900000000, 0.0016704200000000 ] - [ 0.0012251600000000, -0.0005206900000000, 0.0016704200000000 ] - [ 0.0000000000000000, 0.0222732800000000, 0.0079036200000000 ] - [ 0.0000000000000000, -0.0003694100000000, -0.0019337300000000 ] - [ 0.0000000000000000, -0.0222732800000000, 0.0079036200000000 ] - [ 0.0000000000000000, 0.0003694100000000, -0.0019337300000000 ] - [ 0.0000000000000000, -0.0000710300000000, 0.0019580100000000 ] - [ 0.0000000000000000, -0.0001319300000000, 0.0015761900000000 ] - [ 0.0000000000000000, 0.0000710300000000, 0.0019580100000000 ] - [ 0.0000000000000000, 0.0001319300000000, 0.0015761900000000 ]