# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c053d7e3-962a-469d-84b7-4749167b750e/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 KTe / P6_3/mmc (194) / materials id 2072](https://mdr.nims.go.jp/datasets/978ca060-d96c-48ec-ab2c-1e9c84522d1b) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.583072899999999, 0.000000000000000, 0.000000000000000 ] # a - [ -2.791536450000000, 4.835082959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.006404540000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 39.098300 - symbol: Te # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.632809690000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.132809690000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367190310000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.867190310000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.179112832289903, 0.103410841993081, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.206821683986163, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083288881085794 ] # c*unit_cell: lattice: - [ 5.583072900000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.791536450000000, 4.835082960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.006404540000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.632809690000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.132809690000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.367190310000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.867190310000000 ] mass: 127.600000 reduced_to: 8supercell: lattice: - [ 16.749218700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.374609350000000, 14.505248880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.012809080000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 37 coordinates: [ 0.111111110000000, 0.222222223333333, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.444444443333333, 0.222222223333333, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.777777776666667, 0.222222223333333, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 40 coordinates: [ 0.111111110000000, 0.555555556666667, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 41 coordinates: [ 0.444444443333333, 0.555555556666667, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 42 coordinates: [ 0.777777776666667, 0.555555556666667, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 43 coordinates: [ 0.111111110000000, 0.888888890000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 44 coordinates: [ 0.444444443333333, 0.888888890000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 45 coordinates: [ 0.777777776666667, 0.888888890000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 46 coordinates: [ 0.111111110000000, 0.222222223333333, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 47 coordinates: [ 0.444444443333333, 0.222222223333333, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 48 coordinates: [ 0.777777776666667, 0.222222223333333, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 55 coordinates: [ 0.222222223333333, 0.111111110000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 56 coordinates: [ 0.555555556666667, 0.111111110000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 57 coordinates: [ 0.888888890000000, 0.111111110000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 58 coordinates: [ 0.222222223333333, 0.444444443333333, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 59 coordinates: [ 0.555555556666667, 0.444444443333333, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 60 coordinates: [ 0.888888890000000, 0.444444443333333, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 61 coordinates: [ 0.222222223333333, 0.777777776666667, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 62 coordinates: [ 0.555555556666667, 0.777777776666667, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 63 coordinates: [ 0.888888890000000, 0.777777776666667, 0.375000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: K # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.875000000000000 ] mass: 39.098300 reduced_to: 55 - symbol: Te # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.316404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.816404845000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.066404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.566404845000000 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 109 coordinates: [ 0.222222223333333, 0.111111110000000, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.555555556666667, 0.111111110000000, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.888888890000000, 0.111111110000000, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.222222223333333, 0.444444443333333, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.555555556666667, 0.444444443333333, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 114 coordinates: [ 0.888888890000000, 0.444444443333333, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 115 coordinates: [ 0.222222223333333, 0.777777776666667, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 116 coordinates: [ 0.555555556666667, 0.777777776666667, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 117 coordinates: [ 0.888888890000000, 0.777777776666667, 0.183595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 118 coordinates: [ 0.222222223333333, 0.111111110000000, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 119 coordinates: [ 0.555555556666667, 0.111111110000000, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 120 coordinates: [ 0.888888890000000, 0.111111110000000, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 121 coordinates: [ 0.222222223333333, 0.444444443333333, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 122 coordinates: [ 0.555555556666667, 0.444444443333333, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 123 coordinates: [ 0.888888890000000, 0.444444443333333, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 124 coordinates: [ 0.222222223333333, 0.777777776666667, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 125 coordinates: [ 0.555555556666667, 0.777777776666667, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 126 coordinates: [ 0.888888890000000, 0.777777776666667, 0.683595155000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 127 coordinates: [ 0.111111110000000, 0.222222223333333, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 128 coordinates: [ 0.444444443333333, 0.222222223333333, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 129 coordinates: [ 0.777777776666667, 0.222222223333333, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 130 coordinates: [ 0.111111110000000, 0.555555556666667, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 131 coordinates: [ 0.444444443333333, 0.555555556666667, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 132 coordinates: [ 0.777777776666667, 0.555555556666667, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 133 coordinates: [ 0.111111110000000, 0.888888890000000, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 134 coordinates: [ 0.444444443333333, 0.888888890000000, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 135 coordinates: [ 0.777777776666667, 0.888888890000000, 0.433595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 136 coordinates: [ 0.111111110000000, 0.222222223333333, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 137 coordinates: [ 0.444444443333333, 0.222222223333333, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 138 coordinates: [ 0.777777776666667, 0.222222223333333, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 139 coordinates: [ 0.111111110000000, 0.555555556666667, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 140 coordinates: [ 0.444444443333333, 0.555555556666667, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 141 coordinates: [ 0.777777776666667, 0.555555556666667, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 142 coordinates: [ 0.111111110000000, 0.888888890000000, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 143 coordinates: [ 0.444444443333333, 0.888888890000000, 0.933595155000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 144 coordinates: [ 0.777777776666667, 0.888888890000000, 0.933595155000000 ] mass: 127.600000 reduced_to: 127born_effective_charge:- # 1 (K) - [ 1.205777060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.205777060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.093945230000000 ]- # 2 (K) - [ 1.205777060000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.205777060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.093945230000000 ]- # 3 (K) - [ 1.003376080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.003376080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.067074330000000 ]- # 4 (K) - [ 1.003376080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.003376080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.067074330000000 ]- # 5 (Te) - [ -1.104576570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.104576570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.080509780000000 ]- # 6 (Te) - [ -1.104576570000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.104576570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.080509780000000 ]- # 7 (Te) - [ -1.104576570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.104576570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.080509780000000 ]- # 8 (Te) - [ -1.104576570000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.104576570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.080509780000000 ]dielectric_constant: - [ 6.022658840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.022658840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.707544670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0157911200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004518600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004489900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000430300000000, -0.0002846700000000, 0.0001593300000000 ] - [ -0.0000428400000000, 0.0002851500000000, -0.0001595500000000 ] - [ 0.0001022200000000, 0.0000000500000000, 0.0000001300000000 ] - [ -0.0000428400000000, -0.0002851500000000, 0.0001595500000000 ] - [ 0.0001022200000000, -0.0000000500000000, -0.0000001300000000 ] - [ -0.0000430300000000, 0.0002846700000000, -0.0001593300000000 ] - [ -0.0000601600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000305900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000305200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000179100000000, -0.0000279100000000, 0.0000044100000000 ] - [ -0.0000178900000000, 0.0000280700000000, -0.0000043300000000 ] - [ 0.0000373700000000, 0.0000000300000000, 0.0000000200000000 ] - [ -0.0000178900000000, -0.0000280700000000, 0.0000043300000000 ] - [ 0.0000373700000000, -0.0000000300000000, -0.0000000200000000 ] - [ -0.0000179100000000, 0.0000279100000000, -0.0000044100000000 ] - [ -0.0002962600000000, -0.0000004700000000, -0.0000002500000000 ] - [ 0.0001524700000000, -0.0000562000000000, 0.0000804200000000 ] - [ 0.0001520700000000, 0.0000561800000000, -0.0000803500000000 ] - [ -0.0000356700000000, -0.0001643600000000, -0.0000863000000000 ] - [ -0.0000354000000000, 0.0001648800000000, 0.0000862700000000 ] - [ 0.0000652900000000, 0.0000000000000000, -0.0000001000000000 ] - [ -0.0000357200000000, -0.0000522200000000, -0.0000060100000000 ] - [ 0.0000653100000000, -0.0000000200000000, 0.0000000200000000 ] - [ -0.0000353800000000, 0.0000522400000000, 0.0000057900000000 ] - [ -0.0002962600000000, 0.0000004700000000, 0.0000002500000000 ] - [ 0.0001524700000000, 0.0000562000000000, -0.0000804200000000 ] - [ 0.0001520700000000, -0.0000561800000000, 0.0000803500000000 ] - [ -0.0000353800000000, -0.0000522400000000, -0.0000057900000000 ] - [ -0.0000357200000000, 0.0000522200000000, 0.0000060100000000 ] - [ 0.0000653100000000, 0.0000000200000000, -0.0000000200000000 ] - [ -0.0000354000000000, -0.0001648800000000, -0.0000862700000000 ] - [ 0.0000652900000000, 0.0000000000000000, 0.0000001000000000 ] - [ -0.0000356700000000, 0.0001643600000000, 0.0000863000000000 ] - [ -0.0007016900000000, -0.0000013600000000, -0.0000017000000000 ] - [ 0.0002382500000000, 0.0000918200000000, 0.0000468300000000 ] - [ 0.0002380700000000, -0.0000906800000000, -0.0000470300000000 ] - [ -0.0000253600000000, -0.0000834300000000, 0.0000092100000000 ] - [ -0.0000252000000000, 0.0000843900000000, -0.0000092500000000 ] - [ 0.0000801100000000, 0.0000007400000000, -0.0000000300000000 ] - [ 0.0004812700000000, -0.0006840000000000, 0.0008724300000000 ] - [ 0.0001200500000000, 0.0000005900000000, 0.0000000400000000 ] - [ 0.0004801700000000, 0.0006813800000000, -0.0008656400000000 ] - [ -0.0000506700000000, 0.0000005900000000, 0.0000001200000000 ] - [ 0.0000261900000000, 0.0000117600000000, -0.0000099500000000 ] - [ 0.0000261300000000, -0.0000107000000000, 0.0000099600000000 ] - [ -0.0000032200000000, -0.0000322300000000, -0.0000088300000000 ] - [ -0.0000030500000000, 0.0000332300000000, 0.0000088800000000 ] - [ 0.0000067100000000, 0.0000004000000000, -0.0000000100000000 ] - [ -0.0000298000000000, -0.0000114100000000, -0.0000828200000000 ] - [ 0.0000535300000000, 0.0000007100000000, 0.0000000500000000 ] - [ -0.0000300400000000, 0.0000125500000000, 0.0000825500000000 ] - [ -0.0000298000000000, 0.0000114100000000, 0.0000828200000000 ] - [ 0.0000535300000000, -0.0000007100000000, -0.0000000500000000 ] - [ -0.0000300400000000, -0.0000125500000000, -0.0000825500000000 ] - [ 0.0000067100000000, -0.0000004000000000, 0.0000000100000000 ] - [ -0.0000032200000000, 0.0000322300000000, 0.0000088300000000 ] - [ -0.0000030500000000, -0.0000332300000000, -0.0000088800000000 ] - [ 0.0000261900000000, -0.0000117600000000, 0.0000099500000000 ] - [ 0.0000261300000000, 0.0000107000000000, -0.0000099600000000 ] - [ -0.0000506700000000, -0.0000005900000000, -0.0000001200000000 ] - [ 0.0004812700000000, 0.0006840000000000, -0.0008724300000000 ] - [ 0.0001200500000000, -0.0000005900000000, -0.0000000400000000 ] - [ 0.0004801700000000, -0.0006813800000000, 0.0008656400000000 ] - [ 0.0000801100000000, -0.0000007400000000, 0.0000000300000000 ] - [ -0.0000253600000000, 0.0000834300000000, -0.0000092100000000 ] - [ -0.0000252000000000, -0.0000843900000000, 0.0000092500000000 ] - [ 0.0002382500000000, -0.0000918200000000, -0.0000468300000000 ] - [ 0.0002380700000000, 0.0000906800000000, 0.0000470300000000 ] - [ -0.0007016900000000, 0.0000013600000000, 0.0000017000000000 ] - [ 0.0000562800000000, 0.0000005900000000, 0.0088497000000000 ] - [ -0.0000235500000000, -0.0000158300000000, 0.0088184600000000 ] - [ -0.0000231900000000, 0.0000171000000000, 0.0088815200000000 ] - [ -0.0000020300000000, 0.0000275800000000, 0.0088595600000000 ] - [ -0.0000020700000000, -0.0000261900000000, 0.0088405100000000 ] - [ 0.0000051400000000, 0.0000007700000000, 0.0088502200000000 ] - [ 0.0000309000000000, 0.0000155000000000, 0.0088571100000000 ] - [ -0.0000486200000000, 0.0000007300000000, 0.0088500300000000 ] - [ 0.0000309800000000, -0.0000137600000000, 0.0088429900000000 ] - [ 0.0002921100000000, 0.0000012400000000, 0.0088501100000000 ] - [ -0.0001206100000000, -0.0000938200000000, 0.0089172200000000 ] - [ -0.0001204900000000, 0.0000952500000000, 0.0087825600000000 ] - [ -0.0000241400000000, 0.0000822200000000, 0.0088431700000000 ] - [ -0.0000239500000000, -0.0000806700000000, 0.0088570000000000 ] - [ 0.0000431800000000, 0.0000007900000000, 0.0088498800000000 ] - [ -0.0001604400000000, 0.0002628700000000, 0.0090306000000000 ] - [ -0.0001651100000000, 0.0000008100000000, 0.0088501300000000 ] - [ -0.0001636300000000, -0.0002615300000000, 0.0086707200000000 ] - [ 0.0035924100000000, 0.0019119700000000, 0.0105068000000000 ] - [ -0.0002477300000000, -0.0000004700000000, 0.0088501300000000 ] - [ 0.0035011000000000, -0.0018473700000000, 0.0072603000000000 ] - [ 0.0001070300000000, -0.0000006000000000, 0.0088500600000000 ] - [ -0.0000498500000000, -0.0001145500000000, 0.0088499300000000 ] - [ -0.0000496200000000, 0.0001140800000000, 0.0088503300000000 ] - [ -0.0000778600000000, 0.0001066200000000, 0.0088395200000000 ] - [ -0.0000767100000000, -0.0001062100000000, 0.0088604200000000 ] - [ 0.0002912900000000, 0.0000068900000000, 0.0088467700000000 ] - [ 0.0000181700000000, -0.0000399100000000, 0.0089162000000000 ] - [ -0.0000383400000000, -0.0000003100000000, 0.0088499800000000 ] - [ 0.0000180900000000, 0.0000391100000000, 0.0087840200000000 ] - [ -0.0000072600000000, -0.0000002400000000, 0.0088500600000000 ] - [ 0.0000018100000000, -0.0000234700000000, 0.0088552200000000 ] - [ 0.0000018100000000, 0.0000228800000000, 0.0088448200000000 ] - [ -0.0000515500000000, 0.0000252700000000, 0.0089113000000000 ] - [ -0.0000515300000000, -0.0000258600000000, 0.0087887500000000 ] - [ 0.0000865600000000, -0.0000002200000000, 0.0088502100000000 ] - [ -0.0001604400000000, -0.0002628700000000, -0.0090306000000000 ] - [ -0.0001651100000000, -0.0000008100000000, -0.0088501300000000 ] - [ -0.0001636300000000, 0.0002615300000000, -0.0086707200000000 ] - [ 0.0000431800000000, -0.0000007900000000, -0.0088498800000000 ] - [ -0.0000241400000000, -0.0000822200000000, -0.0088431700000000 ] - [ -0.0000239500000000, 0.0000806700000000, -0.0088570000000000 ] - [ -0.0001206100000000, 0.0000938200000000, -0.0089172200000000 ] - [ -0.0001204900000000, -0.0000952500000000, -0.0087825600000000 ] - [ 0.0002921100000000, -0.0000012400000000, -0.0088501100000000 ] - [ 0.0000309000000000, -0.0000155000000000, -0.0088571100000000 ] - [ -0.0000486200000000, -0.0000007300000000, -0.0088500300000000 ] - [ 0.0000309800000000, 0.0000137600000000, -0.0088429900000000 ] - [ 0.0000051400000000, -0.0000007700000000, -0.0088502200000000 ] - [ -0.0000020300000000, -0.0000275800000000, -0.0088595600000000 ] - [ -0.0000020700000000, 0.0000261900000000, -0.0088405100000000 ] - [ -0.0000235500000000, 0.0000158300000000, -0.0088184600000000 ] - [ -0.0000231900000000, -0.0000171000000000, -0.0088815200000000 ] - [ 0.0000562800000000, -0.0000005900000000, -0.0088497000000000 ] - [ 0.0000865600000000, 0.0000002200000000, -0.0088502100000000 ] - [ -0.0000515500000000, -0.0000252700000000, -0.0089113000000000 ] - [ -0.0000515300000000, 0.0000258600000000, -0.0087887500000000 ] - [ 0.0000018100000000, 0.0000234700000000, -0.0088552200000000 ] - [ 0.0000018100000000, -0.0000228800000000, -0.0088448200000000 ] - [ -0.0000072600000000, 0.0000002400000000, -0.0088500600000000 ] - [ 0.0000181700000000, 0.0000399100000000, -0.0089162000000000 ] - [ -0.0000383400000000, 0.0000003100000000, -0.0088499800000000 ] - [ 0.0000180900000000, -0.0000391100000000, -0.0087840200000000 ] - [ 0.0002912900000000, -0.0000068900000000, -0.0088467700000000 ] - [ -0.0000778600000000, -0.0001066200000000, -0.0088395200000000 ] - [ -0.0000767100000000, 0.0001062100000000, -0.0088604200000000 ] - [ -0.0000498500000000, 0.0001145500000000, -0.0088499300000000 ] - [ -0.0000496200000000, -0.0001140800000000, -0.0088503300000000 ] - [ 0.0001070300000000, 0.0000006000000000, -0.0088500600000000 ] - [ 0.0035924100000000, -0.0019119700000000, -0.0105068000000000 ] - [ -0.0002477300000000, 0.0000004700000000, -0.0088501300000000 ] - [ 0.0035011000000000, 0.0018473700000000, -0.0072603000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0104813500000000 ] - [ -0.0000001000000000, -0.0001841000000000, -0.0003262500000000 ] - [ 0.0000001000000000, -0.0001841000000000, -0.0003262500000000 ] - [ 0.0001594900000000, 0.0000919600000000, -0.0003262500000000 ] - [ -0.0001594900000000, 0.0000919600000000, -0.0003262500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001049500000000 ] - [ 0.0001593800000000, 0.0000921400000000, -0.0003262500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001050400000000 ] - [ -0.0001593800000000, 0.0000921400000000, -0.0003262500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000651100000000 ] - [ 0.0000000300000000, -0.0000050500000000, 0.0000485700000000 ] - [ -0.0000000300000000, -0.0000050500000000, 0.0000485700000000 ] - [ 0.0000043600000000, 0.0000025500000000, 0.0000485700000000 ] - [ -0.0000043600000000, 0.0000025500000000, 0.0000485700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000419700000000 ] - [ 0.0000043900000000, 0.0000025000000000, 0.0000485700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000420100000000 ] - [ -0.0000043900000000, 0.0000025000000000, 0.0000485700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003744600000000 ] - [ 0.0000804300000000, -0.0000532600000000, 0.0000758100000000 ] - [ -0.0000804300000000, -0.0000532600000000, 0.0000758100000000 ] - [ 0.0000059100000000, 0.0000962800000000, 0.0000758100000000 ] - [ -0.0000059100000000, 0.0000962800000000, 0.0000758100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000257100000000 ] - [ 0.0000863400000000, -0.0000430300000000, 0.0000758100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000257300000000 ] - [ -0.0000863400000000, -0.0000430300000000, 0.0000758100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003709300000000 ] - [ -0.0000803500000000, -0.0000532200000000, 0.0000756600000000 ] - [ 0.0000803500000000, -0.0000532200000000, 0.0000756600000000 ] - [ 0.0000862700000000, -0.0000429800000000, 0.0000756600000000 ] - [ -0.0000862700000000, -0.0000429800000000, 0.0000756600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000256600000000 ] - [ 0.0000059200000000, 0.0000962000000000, 0.0000756600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000256900000000 ] - [ -0.0000059200000000, 0.0000962000000000, 0.0000756600000000 ] - [ 0.0000000000000000, 0.0011667700000000, 0.0005973000000000 ] - [ 0.0001573000000000, 0.0000908200000000, 0.0000302600000000 ] - [ -0.0001573000000000, 0.0000908200000000, 0.0000302600000000 ] - [ 0.0000174600000000, 0.0000100800000000, -0.0000239300000000 ] - [ -0.0000174600000000, 0.0000100800000000, -0.0000239300000000 ] - [ 0.0000000000000000, -0.0001816400000000, 0.0000302600000000 ] - [ 0.0010104500000000, -0.0005833800000000, 0.0005973000000000 ] - [ 0.0000000000000000, -0.0000201700000000, -0.0000239300000000 ] - [ -0.0010104500000000, -0.0005833800000000, 0.0005973000000000 ] - [ 0.0000000000000000, -0.0000076700000000, 0.0000766200000000 ] - [ -0.0000195500000000, -0.0000112900000000, 0.0000267100000000 ] - [ 0.0000195500000000, -0.0000112900000000, 0.0000267100000000 ] - [ 0.0000126600000000, 0.0000073100000000, 0.0000286800000000 ] - [ -0.0000126600000000, 0.0000073100000000, 0.0000286800000000 ] - [ 0.0000000000000000, 0.0000225700000000, 0.0000267100000000 ] - [ -0.0000066400000000, 0.0000038300000000, 0.0000766200000000 ] - [ 0.0000000000000000, -0.0000146200000000, 0.0000286800000000 ] - [ 0.0000066400000000, 0.0000038300000000, 0.0000766200000000 ] - [ 0.0000067300000000, 0.0000038900000000, 0.0000766000000000 ] - [ 0.0000000000000000, -0.0000145700000000, 0.0000286800000000 ] - [ -0.0000067300000000, 0.0000038900000000, 0.0000766000000000 ] - [ 0.0000000000000000, 0.0000226400000000, 0.0000266900000000 ] - [ -0.0000126200000000, 0.0000072900000000, 0.0000286800000000 ] - [ 0.0000126200000000, 0.0000072900000000, 0.0000286800000000 ] - [ 0.0000196100000000, -0.0000113200000000, 0.0000266900000000 ] - [ -0.0000196100000000, -0.0000113200000000, 0.0000266900000000 ] - [ 0.0000000000000000, -0.0000077800000000, 0.0000766000000000 ] - [ -0.0010021600000000, -0.0005786000000000, 0.0005946600000000 ] - [ 0.0000000000000000, -0.0000202600000000, -0.0000238300000000 ] - [ 0.0010021600000000, -0.0005786000000000, 0.0005946600000000 ] - [ 0.0000000000000000, -0.0001815000000000, 0.0000305300000000 ] - [ -0.0000175400000000, 0.0000101300000000, -0.0000238300000000 ] - [ 0.0000175400000000, 0.0000101300000000, -0.0000238300000000 ] - [ -0.0001571900000000, 0.0000907500000000, 0.0000305300000000 ] - [ 0.0001571900000000, 0.0000907500000000, 0.0000305300000000 ] - [ 0.0000000000000000, 0.0011572000000000, 0.0005946600000000 ] - [ 0.0000000000000000, -0.0000117400000000, 0.0087832800000000 ] - [ 0.0000079600000000, 0.0000045900000000, 0.0088140000000000 ] - [ -0.0000079600000000, 0.0000045900000000, 0.0088140000000000 ] - [ -0.0000149600000000, -0.0000086400000000, 0.0088142400000000 ] - [ 0.0000149600000000, -0.0000086400000000, 0.0088142400000000 ] - [ 0.0000000000000000, -0.0000091900000000, 0.0088140000000000 ] - [ -0.0000101600000000, 0.0000058700000000, 0.0087832800000000 ] - [ 0.0000000000000000, 0.0000172700000000, 0.0088142400000000 ] - [ 0.0000101600000000, 0.0000058700000000, 0.0087832800000000 ] - [ 0.0000000000000000, 0.0001522100000000, 0.0090932500000000 ] - [ 0.0000653000000000, 0.0000377000000000, 0.0089570600000000 ] - [ -0.0000653000000000, 0.0000377000000000, 0.0089570600000000 ] - [ -0.0000202600000000, -0.0000117000000000, 0.0089059200000000 ] - [ 0.0000202600000000, -0.0000117000000000, 0.0089059200000000 ] - [ 0.0000000000000000, -0.0000754000000000, 0.0089570600000000 ] - [ 0.0001318100000000, -0.0000761000000000, 0.0090932500000000 ] - [ 0.0000000000000000, 0.0000233900000000, 0.0089059200000000 ] - [ -0.0001318100000000, -0.0000761000000000, 0.0090932500000000 ] - [ 0.0010759300000000, 0.0006211900000000, 0.0097631600000000 ] - [ 0.0000000000000000, 0.0000342800000000, 0.0088489900000000 ] - [ -0.0010759300000000, 0.0006211900000000, 0.0097631600000000 ] - [ 0.0000000000000000, -0.0001965200000000, 0.0088212300000000 ] - [ 0.0000296900000000, -0.0000171400000000, 0.0088489900000000 ] - [ -0.0000296900000000, -0.0000171400000000, 0.0088489900000000 ] - [ -0.0001701900000000, 0.0000982600000000, 0.0088212300000000 ] - [ 0.0001701900000000, 0.0000982600000000, 0.0088212300000000 ] - [ 0.0000000000000000, -0.0012423700000000, 0.0097631600000000 ] - [ 0.0000259900000000, 0.0000150100000000, 0.0087877300000000 ] - [ 0.0000000000000000, 0.0000085200000000, 0.0088357300000000 ] - [ -0.0000259900000000, 0.0000150100000000, 0.0087877300000000 ] - [ 0.0000000000000000, 0.0000214500000000, 0.0087981500000000 ] - [ 0.0000073800000000, -0.0000042600000000, 0.0088357300000000 ] - [ -0.0000073800000000, -0.0000042600000000, 0.0088357300000000 ] - [ 0.0000185800000000, -0.0000107300000000, 0.0087981500000000 ] - [ -0.0000185800000000, -0.0000107300000000, 0.0087981500000000 ] - [ 0.0000000000000000, -0.0000300200000000, 0.0087877300000000 ] - [ -0.0001330600000000, -0.0000768200000000, -0.0086073600000000 ] - [ 0.0000000000000000, 0.0000233800000000, -0.0087963500000000 ] - [ 0.0001330600000000, -0.0000768200000000, -0.0086073600000000 ] - [ 0.0000000000000000, -0.0000757600000000, -0.0087453100000000 ] - [ 0.0000202500000000, -0.0000116900000000, -0.0087963500000000 ] - [ -0.0000202500000000, -0.0000116900000000, -0.0087963500000000 ] - [ -0.0000656100000000, 0.0000378800000000, -0.0087453100000000 ] - [ 0.0000656100000000, 0.0000378800000000, -0.0087453100000000 ] - [ 0.0000000000000000, 0.0001536400000000, -0.0086073600000000 ] - [ 0.0000100600000000, 0.0000058100000000, -0.0089191700000000 ] - [ 0.0000000000000000, 0.0000171800000000, -0.0088883700000000 ] - [ -0.0000100600000000, 0.0000058100000000, -0.0089191700000000 ] - [ 0.0000000000000000, -0.0000091200000000, -0.0088884000000000 ] - [ 0.0000148800000000, -0.0000085900000000, -0.0088883700000000 ] - [ -0.0000148800000000, -0.0000085900000000, -0.0088883700000000 ] - [ -0.0000079000000000, 0.0000045600000000, -0.0088884000000000 ] - [ 0.0000079000000000, 0.0000045600000000, -0.0088884000000000 ] - [ 0.0000000000000000, -0.0000116100000000, -0.0089191700000000 ] - [ 0.0000000000000000, -0.0000300300000000, -0.0089145700000000 ] - [ -0.0000185700000000, -0.0000107200000000, -0.0089041400000000 ] - [ 0.0000185700000000, -0.0000107200000000, -0.0089041400000000 ] - [ -0.0000073800000000, -0.0000042600000000, -0.0088668300000000 ] - [ 0.0000073800000000, -0.0000042600000000, -0.0088668300000000 ] - [ 0.0000000000000000, 0.0000214500000000, -0.0089041400000000 ] - [ -0.0000260100000000, 0.0000150200000000, -0.0089145700000000 ] - [ 0.0000000000000000, 0.0000085200000000, -0.0088668300000000 ] - [ 0.0000260100000000, 0.0000150200000000, -0.0089145700000000 ] - [ 0.0000000000000000, -0.0012097800000000, -0.0079433800000000 ] - [ 0.0001697900000000, 0.0000980300000000, -0.0088808700000000 ] - [ -0.0001697900000000, 0.0000980300000000, -0.0088808700000000 ] - [ -0.0000297700000000, -0.0000171900000000, -0.0088531600000000 ] - [ 0.0000297700000000, -0.0000171900000000, -0.0088531600000000 ] - [ 0.0000000000000000, -0.0001960600000000, -0.0088808700000000 ] - [ -0.0010477000000000, 0.0006048900000000, -0.0079433800000000 ] - [ 0.0000000000000000, 0.0000343800000000, -0.0088531600000000 ] - [ 0.0010477000000000, 0.0006048900000000, -0.0079433800000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007018000000000, 0.0000006700000000, 0.0000006900000000 ] - [ 0.0002378100000000, -0.0000911000000000, -0.0001567800000000 ] - [ 0.0002383300000000, 0.0000913900000000, 0.0001576800000000 ] - [ 0.0004799900000000, -0.0006805000000000, 0.0010025600000000 ] - [ 0.0004813100000000, 0.0006847800000000, -0.0010100900000000 ] - [ 0.0001199800000000, -0.0000002300000000, -0.0000000500000000 ] - [ -0.0000251700000000, -0.0000837400000000, 0.0000174100000000 ] - [ 0.0000799700000000, -0.0000001500000000, 0.0000003800000000 ] - [ -0.0000255000000000, 0.0000841300000000, -0.0000175900000000 ] - [ -0.0000507500000000, 0.0000000400000000, -0.0000000300000000 ] - [ 0.0000260400000000, -0.0000112900000000, 0.0000196200000000 ] - [ 0.0000261000000000, 0.0000112100000000, -0.0000195800000000 ] - [ -0.0000299100000000, -0.0000119300000000, -0.0000066500000000 ] - [ -0.0000300900000000, 0.0000121200000000, 0.0000067500000000 ] - [ 0.0000534900000000, -0.0000001300000000, 0.0000000100000000 ] - [ -0.0000030700000000, -0.0000327200000000, 0.0000125900000000 ] - [ 0.0000066900000000, -0.0000000500000000, -0.0000000100000000 ] - [ -0.0000034200000000, 0.0000327100000000, -0.0000126500000000 ] - [ -0.0007018000000000, 0.0000006700000000, -0.0000006900000000 ] - [ 0.0002378100000000, -0.0000911000000000, 0.0001567800000000 ] - [ 0.0002383300000000, 0.0000913900000000, -0.0001576800000000 ] - [ 0.0004799900000000, -0.0006805000000000, -0.0010025600000000 ] - [ 0.0004813100000000, 0.0006847800000000, 0.0010100900000000 ] - [ 0.0001199800000000, -0.0000002300000000, 0.0000000500000000 ] - [ -0.0000251700000000, -0.0000837400000000, -0.0000174100000000 ] - [ 0.0000799700000000, -0.0000001500000000, -0.0000003800000000 ] - [ -0.0000255000000000, 0.0000841300000000, 0.0000175900000000 ] - [ -0.0000507500000000, 0.0000000400000000, 0.0000000300000000 ] - [ 0.0000260400000000, -0.0000112900000000, -0.0000196200000000 ] - [ 0.0000261000000000, 0.0000112100000000, 0.0000195800000000 ] - [ -0.0000299100000000, -0.0000119300000000, 0.0000066500000000 ] - [ -0.0000300900000000, 0.0000121200000000, -0.0000067500000000 ] - [ 0.0000534900000000, -0.0000001300000000, -0.0000000100000000 ] - [ -0.0000030700000000, -0.0000327200000000, -0.0000125900000000 ] - [ 0.0000066900000000, -0.0000000500000000, 0.0000000100000000 ] - [ -0.0000034200000000, 0.0000327100000000, 0.0000126500000000 ] - [ -0.0200262700000000, 0.0001831700000000, 0.0000000000000000 ] - [ 0.0005605900000000, 0.0001348600000000, 0.0000000000000000 ] - [ 0.0005576200000000, -0.0001364300000000, 0.0000000000000000 ] - [ -0.0000710600000000, -0.0002274100000000, 0.0000000000000000 ] - [ -0.0000726900000000, 0.0002300600000000, 0.0000000000000000 ] - [ 0.0001117800000000, 0.0000006000000000, 0.0000000000000000 ] - [ -0.0000711800000000, -0.0004996800000000, 0.0000000000000000 ] - [ 0.0001118000000000, 0.0000005300000000, 0.0000000000000000 ] - [ -0.0000726100000000, 0.0005003800000000, 0.0000000000000000 ] - [ -0.0000120300000000, 0.0000005900000000, 0.0000000000000000 ] - [ 0.0000075100000000, -0.0000013000000000, 0.0000000000000000 ] - [ 0.0000075600000000, 0.0000023100000000, 0.0000000000000000 ] - [ -0.0000065200000000, -0.0000094600000000, 0.0000000000000000 ] - [ -0.0000065100000000, 0.0000105000000000, 0.0000000000000000 ] - [ 0.0000109800000000, 0.0000004800000000, 0.0000000000000000 ] - [ -0.0000065200000000, -0.0000057000000000, 0.0000000000000000 ] - [ 0.0000110000000000, 0.0000005200000000, 0.0000000000000000 ] - [ -0.0000066300000000, 0.0000068000000000, 0.0000000000000000 ] - [ -0.0000189100000000, 0.0000023900000000, 0.0001454200000000 ] - [ 0.0000832900000000, -0.0000006200000000, -0.0000000200000000 ] - [ -0.0000190900000000, -0.0000037300000000, -0.0001450900000000 ] - [ -0.0000136800000000, -0.0000004500000000, -0.0000000300000000 ] - [ 0.0000089700000000, 0.0000453300000000, 0.0000245100000000 ] - [ 0.0000091100000000, -0.0000462500000000, -0.0000242500000000 ] - [ 0.0000369700000000, -0.0000272800000000, 0.0000121500000000 ] - [ 0.0000368900000000, 0.0000262900000000, -0.0000121100000000 ] - [ -0.0000702900000000, -0.0000004800000000, 0.0000000600000000 ] - [ -0.0000189100000000, 0.0000023900000000, -0.0001454200000000 ] - [ 0.0000832900000000, -0.0000006200000000, 0.0000000200000000 ] - [ -0.0000190900000000, -0.0000037300000000, 0.0001450900000000 ] - [ -0.0000136800000000, -0.0000004500000000, 0.0000000300000000 ] - [ 0.0000089700000000, 0.0000453300000000, -0.0000245100000000 ] - [ 0.0000091100000000, -0.0000462500000000, 0.0000242500000000 ] - [ 0.0000369700000000, -0.0000272800000000, -0.0000121500000000 ] - [ 0.0000368900000000, 0.0000262900000000, 0.0000121100000000 ] - [ -0.0000702900000000, -0.0000004800000000, -0.0000000600000000 ] - [ -0.0001124300000000, 0.0000007600000000, 0.0088480800000000 ] - [ -0.0000263600000000, 0.0000127800000000, 0.0088218100000000 ] - [ -0.0000260300000000, -0.0000115400000000, 0.0088780700000000 ] - [ -0.0000262600000000, 0.0000701400000000, 0.0088923700000000 ] - [ -0.0000261900000000, -0.0000694400000000, 0.0088079200000000 ] - [ 0.0000056500000000, 0.0000005100000000, 0.0088501300000000 ] - [ 0.0000236200000000, -0.0000405400000000, 0.0088643300000000 ] - [ -0.0000682000000000, 0.0000005500000000, 0.0088502500000000 ] - [ 0.0000237600000000, 0.0000414500000000, 0.0088360700000000 ] - [ 0.0002844100000000, 0.0000001600000000, 0.0088496600000000 ] - [ -0.0000717900000000, -0.0000266500000000, 0.0089407600000000 ] - [ -0.0000716700000000, 0.0000279200000000, 0.0087595200000000 ] - [ 0.0000182200000000, 0.0000293400000000, 0.0088614500000000 ] - [ 0.0000184900000000, -0.0000283600000000, 0.0088384600000000 ] - [ -0.0000225500000000, 0.0000005100000000, 0.0088502200000000 ] - [ 0.0000218400000000, 0.0000777600000000, 0.0089522000000000 ] - [ -0.0000405300000000, 0.0000005200000000, 0.0088501000000000 ] - [ 0.0000220000000000, -0.0000767100000000, 0.0087479900000000 ] - [ 0.0043801900000000, -0.0022083600000000, 0.0067916300000000 ] - [ -0.0002873000000000, -0.0000001200000000, 0.0088503500000000 ] - [ 0.0042541600000000, 0.0021205400000000, 0.0108459400000000 ] - [ 0.0005685400000000, -0.0000087900000000, 0.0088543700000000 ] - [ -0.0001498200000000, -0.0001904700000000, 0.0088167100000000 ] - [ -0.0001488400000000, 0.0001883100000000, 0.0088831600000000 ] - [ -0.0000867000000000, 0.0001154500000000, 0.0088305800000000 ] - [ -0.0000861700000000, -0.0001164700000000, 0.0088700400000000 ] - [ 0.0001786800000000, -0.0000003800000000, 0.0088500800000000 ] - [ 0.0000139400000000, -0.0000075600000000, 0.0088767300000000 ] - [ -0.0000236900000000, -0.0000004600000000, 0.0088502000000000 ] - [ 0.0000137900000000, 0.0000065200000000, 0.0088238800000000 ] - [ 0.0000017100000000, -0.0000004400000000, 0.0088501100000000 ] - [ -0.0000007500000000, -0.0000128800000000, 0.0088572700000000 ] - [ -0.0000004800000000, 0.0000117600000000, 0.0088430800000000 ] - [ -0.0000103800000000, 0.0000071700000000, 0.0088542100000000 ] - [ -0.0000103100000000, -0.0000082400000000, 0.0088461400000000 ] - [ 0.0000207500000000, -0.0000005200000000, 0.0088501800000000 ] - [ 0.0043801900000000, -0.0022083600000000, -0.0067916300000000 ] - [ -0.0002873000000000, -0.0000001200000000, -0.0088503500000000 ] - [ 0.0042541600000000, 0.0021205400000000, -0.0108459400000000 ] - [ 0.0005685400000000, -0.0000087900000000, -0.0088543700000000 ] - [ -0.0001498200000000, -0.0001904700000000, -0.0088167100000000 ] - [ -0.0001488400000000, 0.0001883100000000, -0.0088831600000000 ] - [ -0.0000867000000000, 0.0001154500000000, -0.0088305800000000 ] - [ -0.0000861700000000, -0.0001164700000000, -0.0088700400000000 ] - [ 0.0001786800000000, -0.0000003800000000, -0.0088500800000000 ] - [ 0.0000139400000000, -0.0000075600000000, -0.0088767300000000 ] - [ -0.0000236900000000, -0.0000004600000000, -0.0088502000000000 ] - [ 0.0000137900000000, 0.0000065200000000, -0.0088238800000000 ] - [ 0.0000017100000000, -0.0000004400000000, -0.0088501100000000 ] - [ -0.0000007500000000, -0.0000128800000000, -0.0088572700000000 ] - [ -0.0000004800000000, 0.0000117600000000, -0.0088430800000000 ] - [ -0.0000103800000000, 0.0000071700000000, -0.0088542100000000 ] - [ -0.0000103100000000, -0.0000082400000000, -0.0088461400000000 ] - [ 0.0000207500000000, -0.0000005200000000, -0.0088501800000000 ] - [ 0.0002844100000000, 0.0000001600000000, -0.0088496600000000 ] - [ -0.0000717900000000, -0.0000266500000000, -0.0089407600000000 ] - [ -0.0000716700000000, 0.0000279200000000, -0.0087595200000000 ] - [ 0.0000182200000000, 0.0000293400000000, -0.0088614500000000 ] - [ 0.0000184900000000, -0.0000283600000000, -0.0088384600000000 ] - [ -0.0000225500000000, 0.0000005100000000, -0.0088502200000000 ] - [ 0.0000218400000000, 0.0000777600000000, -0.0089522000000000 ] - [ -0.0000405300000000, 0.0000005200000000, -0.0088501000000000 ] - [ 0.0000220000000000, -0.0000767100000000, -0.0087479900000000 ] - [ -0.0001124300000000, 0.0000007600000000, -0.0088480800000000 ] - [ -0.0000263600000000, 0.0000127800000000, -0.0088218100000000 ] - [ -0.0000260300000000, -0.0000115400000000, -0.0088780700000000 ] - [ -0.0000262600000000, 0.0000701400000000, -0.0088923700000000 ] - [ -0.0000261900000000, -0.0000694400000000, -0.0088079200000000 ] - [ 0.0000056500000000, 0.0000005100000000, -0.0088501300000000 ] - [ 0.0000236200000000, -0.0000405400000000, -0.0088643300000000 ] - [ -0.0000682000000000, 0.0000005500000000, -0.0088502500000000 ] - [ 0.0000237600000000, 0.0000414500000000, -0.0088360700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0009991800000000, 0.0005955500000000 ] - [ -0.0000472400000000, 0.0000272800000000, 0.0000312100000000 ] - [ 0.0000472400000000, 0.0000272800000000, 0.0000312100000000 ] - [ 0.0008653100000000, -0.0004995900000000, 0.0005955500000000 ] - [ -0.0008653100000000, -0.0004995900000000, 0.0005955500000000 ] - [ 0.0000000000000000, -0.0000107300000000, -0.0000235600000000 ] - [ 0.0000092900000000, 0.0000053700000000, -0.0000235600000000 ] - [ 0.0000000000000000, -0.0000545500000000, 0.0000312100000000 ] - [ -0.0000092900000000, 0.0000053700000000, -0.0000235600000000 ] - [ 0.0000000000000000, -0.0000963000000000, 0.0000768100000000 ] - [ 0.0000101200000000, -0.0000058400000000, 0.0000266100000000 ] - [ -0.0000101200000000, -0.0000058400000000, 0.0000266100000000 ] - [ -0.0000834000000000, 0.0000481500000000, 0.0000768100000000 ] - [ 0.0000834000000000, 0.0000481500000000, 0.0000768100000000 ] - [ 0.0000000000000000, 0.0000101700000000, 0.0000287000000000 ] - [ -0.0000088100000000, -0.0000050900000000, 0.0000287000000000 ] - [ 0.0000000000000000, 0.0000116900000000, 0.0000266100000000 ] - [ 0.0000088100000000, -0.0000050900000000, 0.0000287000000000 ] - [ 0.0000000000000000, -0.0010077200000000, 0.0005965100000000 ] - [ 0.0000466600000000, -0.0000269400000000, 0.0000296900000000 ] - [ -0.0000466600000000, -0.0000269400000000, 0.0000296900000000 ] - [ -0.0008727100000000, 0.0005038600000000, 0.0005965100000000 ] - [ 0.0008727100000000, 0.0005038600000000, 0.0005965100000000 ] - [ 0.0000000000000000, 0.0000106000000000, -0.0000240900000000 ] - [ -0.0000091800000000, -0.0000053000000000, -0.0000240900000000 ] - [ 0.0000000000000000, 0.0000538800000000, 0.0000296900000000 ] - [ 0.0000091800000000, -0.0000053000000000, -0.0000240900000000 ] - [ 0.0000000000000000, 0.0000947500000000, 0.0000766000000000 ] - [ -0.0000097900000000, 0.0000056500000000, 0.0000269200000000 ] - [ 0.0000097900000000, 0.0000056500000000, 0.0000269200000000 ] - [ 0.0000820600000000, -0.0000473800000000, 0.0000766000000000 ] - [ -0.0000820600000000, -0.0000473800000000, 0.0000766000000000 ] - [ 0.0000000000000000, -0.0000101400000000, 0.0000287900000000 ] - [ 0.0000087800000000, 0.0000050700000000, 0.0000287900000000 ] - [ 0.0000000000000000, -0.0000113000000000, 0.0000269200000000 ] - [ -0.0000087800000000, 0.0000050700000000, 0.0000287900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0102957100000000 ] - [ -0.0000007400000000, -0.0000008300000000, -0.0001684700000000 ] - [ 0.0000007400000000, -0.0000008300000000, -0.0001684700000000 ] - [ 0.0000010800000000, -0.0000002200000000, -0.0001684700000000 ] - [ -0.0000010800000000, -0.0000002200000000, -0.0001684700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000428600000000 ] - [ 0.0000003500000000, 0.0000010500000000, -0.0001684700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000427700000000 ] - [ -0.0000003500000000, 0.0000010500000000, -0.0001684700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001560700000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0000350800000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0000350800000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0000350800000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0000350800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000203500000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0000350800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000202500000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0000350800000000 ] - [ 0.0001461100000000, -0.0000843600000000, 0.0000390500000000 ] - [ 0.0000000000000000, -0.0000141000000000, 0.0000076400000000 ] - [ -0.0001461100000000, -0.0000843600000000, 0.0000390500000000 ] - [ 0.0000000000000000, 0.0001687100000000, 0.0000390500000000 ] - [ 0.0000244300000000, 0.0000141100000000, 0.0000084900000000 ] - [ -0.0000244300000000, 0.0000141100000000, 0.0000084900000000 ] - [ 0.0000122100000000, 0.0000070500000000, 0.0000076400000000 ] - [ -0.0000122100000000, 0.0000070500000000, 0.0000076400000000 ] - [ 0.0000000000000000, -0.0000282100000000, 0.0000084900000000 ] - [ -0.0001444600000000, 0.0000834100000000, 0.0000396300000000 ] - [ 0.0000000000000000, 0.0000139100000000, 0.0000079100000000 ] - [ 0.0001444600000000, 0.0000834100000000, 0.0000396300000000 ] - [ 0.0000000000000000, -0.0001668100000000, 0.0000396300000000 ] - [ -0.0000243100000000, -0.0000140400000000, 0.0000086700000000 ] - [ 0.0000243100000000, -0.0000140400000000, 0.0000086700000000 ] - [ -0.0000120500000000, -0.0000069500000000, 0.0000079100000000 ] - [ 0.0000120500000000, -0.0000069500000000, 0.0000079100000000 ] - [ 0.0000000000000000, 0.0000280700000000, 0.0000086700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0085979800000000 ] - [ -0.0000434800000000, 0.0000266700000000, 0.0088367800000000 ] - [ 0.0000434800000000, 0.0000266700000000, 0.0088367800000000 ] - [ -0.0000013500000000, -0.0000509900000000, 0.0088367800000000 ] - [ 0.0000013500000000, -0.0000509900000000, 0.0088367800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088422800000000 ] - [ -0.0000448300000000, 0.0000243200000000, 0.0088367800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088275200000000 ] - [ 0.0000448300000000, 0.0000243200000000, 0.0088367800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087624700000000 ] - [ 0.0000472800000000, 0.0000078800000000, 0.0088473600000000 ] - [ -0.0000472800000000, 0.0000078800000000, 0.0088473600000000 ] - [ -0.0000304600000000, 0.0000370000000000, 0.0088473600000000 ] - [ 0.0000304600000000, 0.0000370000000000, 0.0088473600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088538600000000 ] - [ 0.0000168100000000, -0.0000448800000000, 0.0088473600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088577700000000 ] - [ -0.0000168100000000, -0.0000448800000000, 0.0088473600000000 ] - [ -0.0019437400000000, 0.0011222200000000, 0.0101072400000000 ] - [ 0.0000000000000000, 0.0000110900000000, 0.0088828500000000 ] - [ 0.0019437400000000, 0.0011222200000000, 0.0101072400000000 ] - [ 0.0000000000000000, -0.0022444400000000, 0.0101072400000000 ] - [ 0.0000633200000000, 0.0000365600000000, 0.0088957700000000 ] - [ -0.0000633200000000, 0.0000365600000000, 0.0088957700000000 ] - [ -0.0000096000000000, -0.0000055400000000, 0.0088828500000000 ] - [ 0.0000096000000000, -0.0000055400000000, 0.0088828500000000 ] - [ 0.0000000000000000, -0.0000731100000000, 0.0088957700000000 ] - [ 0.0000039800000000, -0.0000023000000000, 0.0087616900000000 ] - [ 0.0000000000000000, -0.0000029000000000, 0.0088237300000000 ] - [ -0.0000039800000000, -0.0000023000000000, 0.0087616900000000 ] - [ 0.0000000000000000, 0.0000045900000000, 0.0087616900000000 ] - [ -0.0000023000000000, -0.0000013300000000, 0.0088200500000000 ] - [ 0.0000023000000000, -0.0000013300000000, 0.0088200500000000 ] - [ 0.0000025100000000, 0.0000014500000000, 0.0088237300000000 ] - [ -0.0000025100000000, 0.0000014500000000, 0.0088237300000000 ] - [ 0.0000000000000000, 0.0000026600000000, 0.0088200500000000 ] - [ 0.0019778300000000, -0.0011419000000000, -0.0075906200000000 ] - [ 0.0000000000000000, -0.0000108600000000, -0.0088176700000000 ] - [ -0.0019778300000000, -0.0011419000000000, -0.0075906200000000 ] - [ 0.0000000000000000, 0.0022838000000000, -0.0075906200000000 ] - [ -0.0000629500000000, -0.0000363500000000, -0.0088044800000000 ] - [ 0.0000629500000000, -0.0000363500000000, -0.0088044800000000 ] - [ 0.0000094100000000, 0.0000054300000000, -0.0088176700000000 ] - [ -0.0000094100000000, 0.0000054300000000, -0.0088176700000000 ] - [ 0.0000000000000000, 0.0000726900000000, -0.0088044800000000 ] - [ -0.0000047300000000, 0.0000027300000000, -0.0089384300000000 ] - [ 0.0000000000000000, 0.0000029100000000, -0.0088763000000000 ] - [ 0.0000047300000000, 0.0000027300000000, -0.0089384300000000 ] - [ 0.0000000000000000, -0.0000054600000000, -0.0089384300000000 ] - [ 0.0000020900000000, 0.0000012100000000, -0.0088799500000000 ] - [ -0.0000020900000000, 0.0000012100000000, -0.0088799500000000 ] - [ -0.0000025200000000, -0.0000014500000000, -0.0088763000000000 ] - [ 0.0000025200000000, -0.0000014500000000, -0.0088763000000000 ] - [ 0.0000000000000000, -0.0000024100000000, -0.0088799500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0089395200000000 ] - [ -0.0000476500000000, -0.0000077900000000, -0.0088521700000000 ] - [ 0.0000476500000000, -0.0000077900000000, -0.0088521700000000 ] - [ 0.0000305700000000, -0.0000373800000000, -0.0088521700000000 ] - [ -0.0000305700000000, -0.0000373800000000, -0.0088521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088460600000000 ] - [ -0.0000170800000000, 0.0000451600000000, -0.0088521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088420500000000 ] - [ 0.0000170800000000, 0.0000451600000000, -0.0088521700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0091044700000000 ] - [ 0.0000426200000000, -0.0000267300000000, -0.0088634200000000 ] - [ -0.0000426200000000, -0.0000267300000000, -0.0088634200000000 ] - [ 0.0000018400000000, 0.0000502800000000, -0.0088634200000000 ] - [ -0.0000018400000000, 0.0000502800000000, -0.0088634200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088580100000000 ] - [ 0.0000444600000000, -0.0000235500000000, -0.0088634200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088730700000000 ] - [ -0.0000444600000000, -0.0000235500000000, -0.0088634200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000561400000000, -0.0000002300000000, -0.0000003700000000 ] - [ -0.0000232900000000, 0.0000160000000000, -0.0000081900000000 ] - [ -0.0000242300000000, -0.0000166400000000, 0.0000077100000000 ] - [ 0.0000308300000000, 0.0000151400000000, -0.0000099100000000 ] - [ 0.0000306500000000, -0.0000143200000000, 0.0000098800000000 ] - [ -0.0000478500000000, 0.0000000500000000, 0.0000000800000000 ] - [ -0.0000015100000000, 0.0000264600000000, -0.0000149600000000 ] - [ 0.0000043500000000, -0.0000001900000000, 0.0000001100000000 ] - [ -0.0000018000000000, -0.0000267400000000, 0.0000148900000000 ] - [ 0.0002929500000000, 0.0000001400000000, -0.0000000800000000 ] - [ -0.0001210100000000, 0.0000943300000000, -0.0000656200000000 ] - [ -0.0001206500000000, -0.0000939800000000, 0.0000647300000000 ] - [ -0.0001610300000000, 0.0002624400000000, 0.0001314400000000 ] - [ -0.0001617800000000, -0.0002621500000000, -0.0001339400000000 ] - [ -0.0001651100000000, -0.0000002700000000, -0.0000003800000000 ] - [ -0.0000246900000000, 0.0000810500000000, -0.0000201400000000 ] - [ 0.0000423700000000, -0.0000001400000000, -0.0000000800000000 ] - [ -0.0000247500000000, -0.0000810600000000, 0.0000197500000000 ] - [ 0.0002908900000000, 0.0000094800000000, 0.0000023300000000 ] - [ -0.0000765300000000, 0.0001066500000000, 0.0001707100000000 ] - [ -0.0000773900000000, -0.0001060500000000, -0.0001690000000000 ] - [ 0.0035047300000000, -0.0018465600000000, 0.0010313900000000 ] - [ 0.0035876300000000, 0.0019125500000000, -0.0010939300000000 ] - [ -0.0002485200000000, -0.0000004200000000, 0.0000006300000000 ] - [ -0.0000497600000000, 0.0001146000000000, 0.0000298500000000 ] - [ 0.0001072800000000, -0.0000004000000000, -0.0000002200000000 ] - [ -0.0000497300000000, -0.0001149200000000, -0.0000294700000000 ] - [ 0.0000870500000000, 0.0000000700000000, -0.0000000500000000 ] - [ -0.0000510800000000, 0.0000258000000000, -0.0000184400000000 ] - [ -0.0000513500000000, -0.0000259300000000, 0.0000183000000000 ] - [ 0.0000186500000000, 0.0000396500000000, 0.0000259400000000 ] - [ 0.0000185700000000, -0.0000393500000000, -0.0000261000000000 ] - [ -0.0000384900000000, 0.0000000900000000, -0.0000001300000000 ] - [ 0.0000024900000000, 0.0000234400000000, 0.0000074500000000 ] - [ -0.0000063200000000, -0.0000001200000000, -0.0000000400000000 ] - [ 0.0000023200000000, -0.0000238800000000, -0.0000076200000000 ] - [ -0.0001126600000000, 0.0000027500000000, 0.0000060000000000 ] - [ -0.0000261600000000, 0.0000707100000000, 0.0000436400000000 ] - [ -0.0000272200000000, -0.0000688300000000, -0.0000434100000000 ] - [ 0.0000238900000000, 0.0000412800000000, -0.0000447700000000 ] - [ 0.0000228400000000, -0.0000407900000000, 0.0000451100000000 ] - [ -0.0000685900000000, 0.0000003000000000, -0.0000000700000000 ] - [ -0.0000265600000000, -0.0000122500000000, -0.0000015400000000 ] - [ 0.0000053900000000, 0.0000004200000000, 0.0000000800000000 ] - [ -0.0000265800000000, 0.0000118600000000, 0.0000013000000000 ] - [ 0.0002851600000000, 0.0000008000000000, -0.0000013600000000 ] - [ -0.0000719400000000, -0.0000226500000000, -0.0000479300000000 ] - [ -0.0000721700000000, 0.0000237200000000, 0.0000476800000000 ] - [ 0.0000212600000000, 0.0000270100000000, 0.0000171500000000 ] - [ 0.0000213300000000, -0.0000260600000000, -0.0000171400000000 ] - [ -0.0000401200000000, 0.0000004000000000, 0.0000001000000000 ] - [ 0.0000177300000000, 0.0000796200000000, -0.0000306400000000 ] - [ -0.0000221500000000, 0.0000005500000000, -0.0000000200000000 ] - [ 0.0000176300000000, -0.0000787400000000, 0.0000304900000000 ] - [ 0.0043832100000000, -0.0022104400000000, 0.0020051900000000 ] - [ -0.0002879200000000, -0.0000000200000000, -0.0000002000000000 ] - [ 0.0042504800000000, 0.0021184300000000, -0.0019183100000000 ] - [ 0.0005683600000000, -0.0000086100000000, -0.0000037500000000 ] - [ -0.0001496100000000, -0.0001907100000000, -0.0000630500000000 ] - [ -0.0001484900000000, 0.0001880400000000, 0.0000628600000000 ] - [ -0.0000862900000000, 0.0001158100000000, 0.0000096200000000 ] - [ -0.0000864700000000, -0.0001169100000000, -0.0000093400000000 ] - [ 0.0001790100000000, -0.0000007800000000, 0.0000001800000000 ] - [ 0.0000144700000000, -0.0000075300000000, -0.0000046100000000 ] - [ -0.0000237400000000, -0.0000006100000000, -0.0000000800000000 ] - [ 0.0000146300000000, 0.0000066900000000, 0.0000042100000000 ] - [ 0.0000021500000000, -0.0000004500000000, -0.0000000200000000 ] - [ -0.0000005700000000, -0.0000132100000000, 0.0000018700000000 ] - [ -0.0000001200000000, 0.0000121400000000, -0.0000019700000000 ] - [ -0.0000095200000000, 0.0000074400000000, -0.0000024400000000 ] - [ -0.0000097700000000, -0.0000087400000000, 0.0000023600000000 ] - [ 0.0000215500000000, -0.0000006400000000, -0.0000000600000000 ] - [ -0.0169775700000000, 0.0000187500000000, 0.0089310300000000 ] - [ 0.0010560700000000, 0.0000092300000000, 0.0089748900000000 ] - [ 0.0010514600000000, -0.0000073900000000, 0.0087260100000000 ] - [ 0.0000538400000000, -0.0005682700000000, 0.0087691400000000 ] - [ 0.0000527700000000, 0.0005700400000000, 0.0089319000000000 ] - [ 0.0000640800000000, 0.0000009500000000, 0.0088502800000000 ] - [ 0.0000524400000000, -0.0005855800000000, 0.0088935600000000 ] - [ 0.0000641000000000, 0.0000006100000000, 0.0088503100000000 ] - [ 0.0000541400000000, 0.0005859100000000, 0.0088075300000000 ] - [ -0.0000258900000000, 0.0000006200000000, 0.0088502500000000 ] - [ 0.0000105100000000, 0.0000025200000000, 0.0088490300000000 ] - [ 0.0000106600000000, -0.0000012400000000, 0.0088516900000000 ] - [ -0.0000072000000000, -0.0000074700000000, 0.0088554800000000 ] - [ -0.0000069400000000, 0.0000090100000000, 0.0088448400000000 ] - [ 0.0000105000000000, 0.0000007100000000, 0.0088502500000000 ] - [ -0.0000070000000000, -0.0000112600000000, 0.0088544900000000 ] - [ 0.0000104900000000, 0.0000007300000000, 0.0088502300000000 ] - [ -0.0000070100000000, 0.0000129700000000, 0.0088465300000000 ] - [ 0.0000010300000000, -0.0000583900000000, 0.0087187100000000 ] - [ 0.0000704400000000, -0.0000003900000000, 0.0088497800000000 ] - [ 0.0000057800000000, 0.0000613600000000, 0.0089832000000000 ] - [ -0.0001003600000000, 0.0000002700000000, 0.0088495100000000 ] - [ 0.0000367800000000, 0.0000311900000000, 0.0088168600000000 ] - [ 0.0000367900000000, -0.0000320600000000, 0.0088830900000000 ] - [ 0.0000150100000000, -0.0000318700000000, 0.0088496600000000 ] - [ 0.0000154500000000, 0.0000319200000000, 0.0088503300000000 ] - [ -0.0000180200000000, -0.0000000100000000, 0.0088500900000000 ] - [ 0.0000041400000000, -0.0000607200000000, 0.0092137300000000 ] - [ 0.0000705700000000, -0.0000002500000000, 0.0088503700000000 ] - [ 0.0000027500000000, 0.0000591900000000, 0.0084868100000000 ] - [ -0.0001003800000000, -0.0000000500000000, 0.0088506900000000 ] - [ 0.0000366600000000, 0.0000313500000000, 0.0088749600000000 ] - [ 0.0000369200000000, -0.0000320900000000, 0.0088257500000000 ] - [ 0.0000152000000000, -0.0000322300000000, 0.0088601100000000 ] - [ 0.0000153900000000, 0.0000316000000000, 0.0088406300000000 ] - [ -0.0000181600000000, -0.0000002700000000, 0.0088502900000000 ] - [ -0.0008475000000000, 0.0004613300000000, -0.0081200500000000 ] - [ -0.0000739500000000, -0.0000006400000000, -0.0088500600000000 ] - [ -0.0008533800000000, -0.0004638000000000, -0.0095641200000000 ] - [ -0.0000492900000000, 0.0000035100000000, -0.0088542700000000 ] - [ 0.0001681000000000, 0.0000741800000000, -0.0089358100000000 ] - [ 0.0001678900000000, -0.0000760800000000, -0.0087646100000000 ] - [ -0.0000242500000000, 0.0000286600000000, -0.0088518000000000 ] - [ -0.0000235300000000, -0.0000291200000000, -0.0088488900000000 ] - [ 0.0000378500000000, -0.0000001000000000, -0.0088501800000000 ] - [ 0.0000968900000000, -0.0000897000000000, -0.0086956600000000 ] - [ 0.0000801900000000, -0.0000007800000000, -0.0088500200000000 ] - [ 0.0000975300000000, 0.0000885800000000, -0.0090053800000000 ] - [ -0.0000571500000000, -0.0000006100000000, -0.0088501300000000 ] - [ 0.0000237600000000, 0.0000358700000000, -0.0088181200000000 ] - [ 0.0000238100000000, -0.0000372500000000, -0.0088820400000000 ] - [ 0.0000222600000000, -0.0000341800000000, -0.0088534100000000 ] - [ 0.0000223200000000, 0.0000326800000000, -0.0088468200000000 ] - [ -0.0000395100000000, -0.0000006900000000, -0.0088502500000000 ] - [ 0.0000774500000000, 0.0000002600000000, -0.0089658700000000 ] - [ 0.0002264400000000, 0.0000496900000000, -0.0089570200000000 ] - [ 0.0002258200000000, -0.0000486100000000, -0.0087455300000000 ] - [ -0.0000225700000000, -0.0000940300000000, -0.0087909200000000 ] - [ -0.0000225500000000, 0.0000948100000000, -0.0089101400000000 ] - [ 0.0000564200000000, 0.0000005300000000, -0.0088503600000000 ] - [ -0.0000226200000000, -0.0001932200000000, -0.0088969300000000 ] - [ 0.0000565000000000, 0.0000000800000000, -0.0088504000000000 ] - [ -0.0000224800000000, 0.0001922700000000, -0.0088047000000000 ] - [ -0.0000544900000000, 0.0000001800000000, -0.0088505000000000 ] - [ 0.0000275400000000, 0.0000084500000000, -0.0088390500000000 ] - [ 0.0000276100000000, -0.0000080600000000, -0.0088610500000000 ] - [ -0.0000084900000000, -0.0000122500000000, -0.0088549000000000 ] - [ -0.0000084000000000, 0.0000127800000000, -0.0088458800000000 ] - [ 0.0000103800000000, 0.0000002700000000, -0.0088503100000000 ] - [ -0.0000083700000000, -0.0000287500000000, -0.0088438200000000 ] - [ 0.0000103600000000, 0.0000003600000000, -0.0088501700000000 ] - [ -0.0000084600000000, 0.0000293900000000, -0.0088565200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000077200000000, -0.0000676700000000 ] - [ 0.0000317900000000, -0.0000183600000000, -0.0000384300000000 ] - [ -0.0000317900000000, -0.0000183600000000, -0.0000384300000000 ] - [ 0.0000066800000000, -0.0000038600000000, -0.0000676700000000 ] - [ -0.0000066800000000, -0.0000038600000000, -0.0000676700000000 ] - [ 0.0000000000000000, -0.0000110800000000, -0.0000370100000000 ] - [ 0.0000095900000000, 0.0000055400000000, -0.0000370100000000 ] - [ 0.0000000000000000, 0.0000367100000000, -0.0000384300000000 ] - [ -0.0000095900000000, 0.0000055400000000, -0.0000370100000000 ] - [ 0.0000000000000000, 0.0002146300000000, 0.0002452500000000 ] - [ -0.0000673900000000, 0.0000389100000000, 0.0001060500000000 ] - [ 0.0000673900000000, 0.0000389100000000, 0.0001060500000000 ] - [ 0.0001858700000000, -0.0001073100000000, 0.0002452500000000 ] - [ -0.0001858700000000, -0.0001073100000000, 0.0002452500000000 ] - [ 0.0000000000000000, 0.0000077400000000, 0.0000561800000000 ] - [ -0.0000067100000000, -0.0000038700000000, 0.0000561800000000 ] - [ 0.0000000000000000, -0.0000778200000000, 0.0001060500000000 ] - [ 0.0000067100000000, -0.0000038700000000, 0.0000561800000000 ] - [ 0.0000000000000000, 0.0018606600000000, 0.0009075100000000 ] - [ 0.0000111800000000, -0.0000064600000000, -0.0000282900000000 ] - [ -0.0000111800000000, -0.0000064600000000, -0.0000282900000000 ] - [ 0.0016113800000000, -0.0009303300000000, 0.0009075100000000 ] - [ -0.0016113800000000, -0.0009303300000000, 0.0009075100000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0000008400000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0000008400000000 ] - [ 0.0000000000000000, 0.0000129100000000, -0.0000282900000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0000008400000000 ] - [ 0.0000000000000000, 0.0000764500000000, -0.0000636300000000 ] - [ -0.0000613800000000, 0.0000354400000000, -0.0000521500000000 ] - [ 0.0000613800000000, 0.0000354400000000, -0.0000521500000000 ] - [ 0.0000662100000000, -0.0000382200000000, -0.0000636300000000 ] - [ -0.0000662100000000, -0.0000382200000000, -0.0000636300000000 ] - [ 0.0000000000000000, -0.0000062600000000, -0.0000159700000000 ] - [ 0.0000054200000000, 0.0000031300000000, -0.0000159700000000 ] - [ 0.0000000000000000, -0.0000708700000000, -0.0000521500000000 ] - [ -0.0000054200000000, 0.0000031300000000, -0.0000159700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002561400000000 ] - [ 0.0000295200000000, -0.0000316700000000, -0.0000137900000000 ] - [ -0.0000295200000000, -0.0000316700000000, -0.0000137900000000 ] - [ 0.0000126700000000, 0.0000414000000000, -0.0000137900000000 ] - [ -0.0000126700000000, 0.0000414000000000, -0.0000137900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000221400000000 ] - [ 0.0000421900000000, -0.0000097300000000, -0.0000137900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000075100000000 ] - [ -0.0000421900000000, -0.0000097300000000, -0.0000137900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000953600000000 ] - [ -0.0000915000000000, -0.0000657500000000, -0.0000025400000000 ] - [ 0.0000915000000000, -0.0000657500000000, -0.0000025400000000 ] - [ 0.0001026900000000, -0.0000463700000000, -0.0000025400000000 ] - [ -0.0001026900000000, -0.0000463700000000, -0.0000025400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000085800000000 ] - [ 0.0000111900000000, 0.0001121100000000, -0.0000025400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048300000000 ] - [ -0.0000111900000000, 0.0001121100000000, -0.0000025400000000 ] - [ 0.0020338400000000, -0.0011742400000000, 0.0012606700000000 ] - [ 0.0000000000000000, -0.0000228100000000, 0.0000340600000000 ] - [ -0.0020338400000000, -0.0011742400000000, 0.0012606700000000 ] - [ 0.0000000000000000, 0.0023484800000000, 0.0012606700000000 ] - [ 0.0000335000000000, 0.0000193400000000, 0.0000459300000000 ] - [ -0.0000335000000000, 0.0000193400000000, 0.0000459300000000 ] - [ 0.0000197500000000, 0.0000114000000000, 0.0000340600000000 ] - [ -0.0000197500000000, 0.0000114000000000, 0.0000340600000000 ] - [ 0.0000000000000000, -0.0000386800000000, 0.0000459300000000 ] - [ -0.0000263000000000, 0.0000151900000000, -0.0000886800000000 ] - [ 0.0000000000000000, 0.0000044700000000, -0.0000268500000000 ] - [ 0.0000263000000000, 0.0000151900000000, -0.0000886800000000 ] - [ 0.0000000000000000, -0.0000303700000000, -0.0000886800000000 ] - [ -0.0000072500000000, -0.0000041800000000, -0.0000294300000000 ] - [ 0.0000072500000000, -0.0000041800000000, -0.0000294300000000 ] - [ -0.0000038700000000, -0.0000022400000000, -0.0000268500000000 ] - [ 0.0000038700000000, -0.0000022400000000, -0.0000268500000000 ] - [ 0.0000000000000000, 0.0000083700000000, -0.0000294300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0646798300000000 ] - [ -0.0001244200000000, 0.0000220500000000, 0.0086422300000000 ] - [ 0.0001244200000000, 0.0000220500000000, 0.0086422300000000 ] - [ 0.0000431100000000, -0.0001187700000000, 0.0086422300000000 ] - [ -0.0000431100000000, -0.0001187700000000, 0.0086422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088169100000000 ] - [ -0.0000813100000000, 0.0000967200000000, 0.0086422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088170100000000 ] - [ 0.0000813100000000, 0.0000967200000000, 0.0086422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0087246800000000 ] - [ 0.0000013300000000, -0.0000052900000000, 0.0088891600000000 ] - [ -0.0000013300000000, -0.0000052900000000, 0.0088891600000000 ] - [ 0.0000039100000000, 0.0000038000000000, 0.0088891600000000 ] - [ -0.0000039100000000, 0.0000038000000000, 0.0088891600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088811900000000 ] - [ 0.0000052400000000, 0.0000014900000000, 0.0088891600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088809800000000 ] - [ -0.0000052400000000, 0.0000014900000000, 0.0088891600000000 ] - [ -0.0003607900000000, 0.0002083000000000, 0.0089632000000000 ] - [ 0.0000000000000000, 0.0000110200000000, 0.0088613000000000 ] - [ 0.0003607900000000, 0.0002083000000000, 0.0089632000000000 ] - [ 0.0000000000000000, -0.0004166100000000, 0.0089632000000000 ] - [ -0.0000248700000000, -0.0000143600000000, 0.0088496600000000 ] - [ 0.0000248700000000, -0.0000143600000000, 0.0088496600000000 ] - [ -0.0000095500000000, -0.0000055100000000, 0.0088613000000000 ] - [ 0.0000095500000000, -0.0000055100000000, 0.0088613000000000 ] - [ 0.0000000000000000, 0.0000287100000000, 0.0088496600000000 ] - [ 0.0001318200000000, -0.0000761000000000, 0.0089623800000000 ] - [ 0.0000000000000000, -0.0000003900000000, 0.0088617600000000 ] - [ -0.0001318200000000, -0.0000761000000000, 0.0089623800000000 ] - [ 0.0000000000000000, 0.0001522100000000, 0.0089623800000000 ] - [ 0.0000337300000000, 0.0000194800000000, 0.0088503800000000 ] - [ -0.0000337300000000, 0.0000194800000000, 0.0088503800000000 ] - [ 0.0000003400000000, 0.0000002000000000, 0.0088617600000000 ] - [ -0.0000003400000000, 0.0000002000000000, 0.0088617600000000 ] - [ 0.0000000000000000, -0.0000389500000000, 0.0088503800000000 ] - [ 0.0007147400000000, -0.0004126500000000, -0.0084701900000000 ] - [ 0.0000000000000000, 0.0000016000000000, -0.0088320000000000 ] - [ -0.0007147400000000, -0.0004126500000000, -0.0084701900000000 ] - [ 0.0000000000000000, 0.0008253100000000, -0.0084701900000000 ] - [ -0.0000857800000000, -0.0000495300000000, -0.0087468900000000 ] - [ 0.0000857800000000, -0.0000495300000000, -0.0087468900000000 ] - [ -0.0000013900000000, -0.0000008000000000, -0.0088320000000000 ] - [ 0.0000013900000000, -0.0000008000000000, -0.0088320000000000 ] - [ 0.0000000000000000, 0.0000990500000000, -0.0087468900000000 ] - [ 0.0001566600000000, -0.0000904500000000, -0.0086002300000000 ] - [ 0.0000000000000000, 0.0000038300000000, -0.0088871000000000 ] - [ -0.0001566600000000, -0.0000904500000000, -0.0086002300000000 ] - [ 0.0000000000000000, 0.0001809000000000, -0.0086002300000000 ] - [ 0.0000321600000000, 0.0000185600000000, -0.0088658900000000 ] - [ -0.0000321600000000, 0.0000185600000000, -0.0088658900000000 ] - [ -0.0000033100000000, -0.0000019100000000, -0.0088871000000000 ] - [ 0.0000033100000000, -0.0000019100000000, -0.0088871000000000 ] - [ 0.0000000000000000, -0.0000371300000000, -0.0088658900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0561909900000000 ] - [ -0.0001057900000000, 0.0000077100000000, -0.0088503900000000 ] - [ 0.0001057900000000, 0.0000077100000000, -0.0088503900000000 ] - [ 0.0000462200000000, -0.0000954700000000, -0.0088503900000000 ] - [ -0.0000462200000000, -0.0000954700000000, -0.0088503900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088745200000000 ] - [ -0.0000595700000000, 0.0000877600000000, -0.0088503900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088748300000000 ] - [ 0.0000595700000000, 0.0000877600000000, -0.0088503900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0086221300000000 ] - [ 0.0000110500000000, 0.0000011300000000, -0.0087810500000000 ] - [ -0.0000110500000000, 0.0000011300000000, -0.0087810500000000 ] - [ -0.0000065000000000, 0.0000090000000000, -0.0087810500000000 ] - [ 0.0000065000000000, 0.0000090000000000, -0.0087810500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088271300000000 ] - [ 0.0000045500000000, -0.0000101300000000, -0.0087810500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088265800000000 ] - [ -0.0000045500000000, -0.0000101300000000, -0.0087810500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000091300000000, 0.0000666300000000 ] - [ -0.0000312700000000, 0.0000180500000000, 0.0000373800000000 ] - [ 0.0000312700000000, 0.0000180500000000, 0.0000373800000000 ] - [ -0.0000079000000000, 0.0000045600000000, 0.0000666300000000 ] - [ 0.0000079000000000, 0.0000045600000000, 0.0000666300000000 ] - [ 0.0000000000000000, 0.0000111300000000, 0.0000366800000000 ] - [ -0.0000096400000000, -0.0000055700000000, 0.0000366800000000 ] - [ 0.0000000000000000, -0.0000361100000000, 0.0000373800000000 ] - [ 0.0000096400000000, -0.0000055700000000, 0.0000366800000000 ] - [ 0.0000000000000000, -0.0002012900000000, -0.0002423500000000 ] - [ 0.0000666700000000, -0.0000384900000000, -0.0001052400000000 ] - [ -0.0000666700000000, -0.0000384900000000, -0.0001052400000000 ] - [ -0.0001743200000000, 0.0001006400000000, -0.0002423500000000 ] - [ 0.0001743200000000, 0.0001006400000000, -0.0002423500000000 ] - [ 0.0000000000000000, -0.0000077300000000, -0.0000556000000000 ] - [ 0.0000066900000000, 0.0000038600000000, -0.0000556000000000 ] - [ 0.0000000000000000, 0.0000769800000000, -0.0001052400000000 ] - [ -0.0000066900000000, 0.0000038600000000, -0.0000556000000000 ] - [ 0.0000000000000000, -0.0018882400000000, -0.0009106600000000 ] - [ -0.0000093600000000, 0.0000054100000000, 0.0000304700000000 ] - [ 0.0000093600000000, 0.0000054100000000, 0.0000304700000000 ] - [ -0.0016352700000000, 0.0009441200000000, -0.0009106600000000 ] - [ 0.0016352700000000, 0.0009441200000000, -0.0009106600000000 ] - [ 0.0000000000000000, -0.0000003400000000, 0.0000012700000000 ] - [ 0.0000003000000000, 0.0000001700000000, 0.0000012700000000 ] - [ 0.0000000000000000, -0.0000108100000000, 0.0000304700000000 ] - [ -0.0000003000000000, 0.0000001700000000, 0.0000012700000000 ] - [ 0.0000000000000000, -0.0000761700000000, 0.0000626400000000 ] - [ 0.0000607500000000, -0.0000350700000000, 0.0000516300000000 ] - [ -0.0000607500000000, -0.0000350700000000, 0.0000516300000000 ] - [ -0.0000659700000000, 0.0000380900000000, 0.0000626400000000 ] - [ 0.0000659700000000, 0.0000380900000000, 0.0000626400000000 ] - [ 0.0000000000000000, 0.0000062300000000, 0.0000156600000000 ] - [ -0.0000053900000000, -0.0000031100000000, 0.0000156600000000 ] - [ 0.0000000000000000, 0.0000701500000000, 0.0000516300000000 ] - [ 0.0000053900000000, -0.0000031100000000, 0.0000156600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002529000000000 ] - [ -0.0000278300000000, 0.0000335200000000, 0.0000130600000000 ] - [ 0.0000278300000000, 0.0000335200000000, 0.0000130600000000 ] - [ -0.0000151200000000, -0.0000408600000000, 0.0000130600000000 ] - [ 0.0000151200000000, -0.0000408600000000, 0.0000130600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000221000000000 ] - [ -0.0000429400000000, 0.0000073400000000, 0.0000130600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000074500000000 ] - [ 0.0000429400000000, 0.0000073400000000, 0.0000130600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000823900000000 ] - [ 0.0000905200000000, 0.0000654200000000, 0.0000025100000000 ] - [ -0.0000905200000000, 0.0000654200000000, 0.0000025100000000 ] - [ -0.0001019100000000, 0.0000456800000000, 0.0000025100000000 ] - [ 0.0001019100000000, 0.0000456800000000, 0.0000025100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000084600000000 ] - [ -0.0000113900000000, -0.0001111000000000, 0.0000025100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000046400000000 ] - [ 0.0000113900000000, -0.0001111000000000, 0.0000025100000000 ] - [ -0.0020212700000000, 0.0011669800000000, -0.0012549500000000 ] - [ 0.0000000000000000, 0.0000229100000000, -0.0000331900000000 ] - [ 0.0020212700000000, 0.0011669800000000, -0.0012549500000000 ] - [ 0.0000000000000000, -0.0023339600000000, -0.0012549500000000 ] - [ -0.0000333700000000, -0.0000192700000000, -0.0000451000000000 ] - [ 0.0000333700000000, -0.0000192700000000, -0.0000451000000000 ] - [ -0.0000198400000000, -0.0000114500000000, -0.0000331900000000 ] - [ 0.0000198400000000, -0.0000114500000000, -0.0000331900000000 ] - [ 0.0000000000000000, 0.0000385300000000, -0.0000451000000000 ] - [ 0.0000268600000000, -0.0000155100000000, 0.0000875800000000 ] - [ 0.0000000000000000, -0.0000045300000000, 0.0000264600000000 ] - [ -0.0000268600000000, -0.0000155100000000, 0.0000875800000000 ] - [ 0.0000000000000000, 0.0000310100000000, 0.0000875800000000 ] - [ 0.0000072300000000, 0.0000041700000000, 0.0000290900000000 ] - [ -0.0000072300000000, 0.0000041700000000, 0.0000290900000000 ] - [ 0.0000039200000000, 0.0000022600000000, 0.0000264600000000 ] - [ -0.0000039200000000, 0.0000022600000000, 0.0000264600000000 ] - [ 0.0000000000000000, -0.0000083500000000, 0.0000290900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0796320800000000 ] - [ 0.0001244000000000, -0.0000222700000000, 0.0090582800000000 ] - [ -0.0001244000000000, -0.0000222700000000, 0.0090582800000000 ] - [ -0.0000429100000000, 0.0001188700000000, 0.0090582800000000 ] - [ 0.0000429100000000, 0.0001188700000000, 0.0090582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088838600000000 ] - [ 0.0000814900000000, -0.0000965900000000, 0.0090582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088837000000000 ] - [ -0.0000814900000000, -0.0000965900000000, 0.0090582800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0089827300000000 ] - [ -0.0000013500000000, 0.0000052800000000, 0.0088130600000000 ] - [ 0.0000013500000000, 0.0000052800000000, 0.0088130600000000 ] - [ -0.0000038900000000, -0.0000038100000000, 0.0088130600000000 ] - [ 0.0000038900000000, -0.0000038100000000, 0.0088130600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088207900000000 ] - [ -0.0000052400000000, -0.0000014700000000, 0.0088130600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0088208200000000 ] - [ 0.0000052400000000, -0.0000014700000000, 0.0088130600000000 ] - [ 0.0003662100000000, -0.0002114300000000, 0.0087375300000000 ] - [ 0.0000000000000000, -0.0000111000000000, 0.0088397600000000 ] - [ -0.0003662100000000, -0.0002114300000000, 0.0087375300000000 ] - [ 0.0000000000000000, 0.0004228700000000, 0.0087375300000000 ] - [ 0.0000244800000000, 0.0000141300000000, 0.0088514400000000 ] - [ -0.0000244800000000, 0.0000141300000000, 0.0088514400000000 ] - [ 0.0000096100000000, 0.0000055500000000, 0.0088397600000000 ] - [ -0.0000096100000000, 0.0000055500000000, 0.0088397600000000 ] - [ 0.0000000000000000, -0.0000282700000000, 0.0088514400000000 ] - [ -0.0001326600000000, 0.0000765900000000, 0.0087374200000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0088400100000000 ] - [ 0.0001326600000000, 0.0000765900000000, 0.0087374200000000 ] - [ 0.0000000000000000, -0.0001531800000000, 0.0087374200000000 ] - [ -0.0000327100000000, -0.0000188800000000, 0.0088519800000000 ] - [ 0.0000327100000000, -0.0000188800000000, 0.0088519800000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0088400100000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0088400100000000 ] - [ 0.0000000000000000, 0.0000377700000000, 0.0088519800000000 ] - [ -0.0007296600000000, 0.0004212700000000, -0.0092350700000000 ] - [ 0.0000000000000000, -0.0000017300000000, -0.0088689300000000 ] - [ 0.0007296600000000, 0.0004212700000000, -0.0092350700000000 ] - [ 0.0000000000000000, -0.0008425400000000, -0.0092350700000000 ] - [ 0.0000852700000000, 0.0000492300000000, -0.0089547600000000 ] - [ -0.0000852700000000, 0.0000492300000000, -0.0089547600000000 ] - [ 0.0000014900000000, 0.0000008600000000, -0.0088689300000000 ] - [ -0.0000014900000000, 0.0000008600000000, -0.0088689300000000 ] - [ 0.0000000000000000, -0.0000984600000000, -0.0089547600000000 ] - [ -0.0001528100000000, 0.0000882300000000, -0.0090956500000000 ] - [ 0.0000000000000000, -0.0000039000000000, -0.0088142100000000 ] - [ 0.0001528100000000, 0.0000882300000000, -0.0090956500000000 ] - [ 0.0000000000000000, -0.0001764500000000, -0.0090956500000000 ] - [ -0.0000317100000000, -0.0000183100000000, -0.0088357400000000 ] - [ 0.0000317100000000, -0.0000183100000000, -0.0088357400000000 ] - [ 0.0000033800000000, 0.0000019500000000, -0.0088142100000000 ] - [ -0.0000033800000000, 0.0000019500000000, -0.0088142100000000 ] - [ 0.0000000000000000, 0.0000366200000000, -0.0088357400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0711418700000000 ] - [ 0.0001055100000000, -0.0000081700000000, -0.0088517100000000 ] - [ -0.0001055100000000, -0.0000081700000000, -0.0088517100000000 ] - [ -0.0000456800000000, 0.0000954600000000, -0.0088517100000000 ] - [ 0.0000456800000000, 0.0000954600000000, -0.0088517100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088267800000000 ] - [ 0.0000598300000000, -0.0000872900000000, -0.0088517100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088269100000000 ] - [ -0.0000598300000000, -0.0000872900000000, -0.0088517100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0090822400000000 ] - [ -0.0000108800000000, -0.0000008600000000, -0.0089195800000000 ] - [ 0.0000108800000000, -0.0000008600000000, -0.0089195800000000 ] - [ 0.0000061900000000, -0.0000089900000000, -0.0089195800000000 ] - [ -0.0000061900000000, -0.0000089900000000, -0.0089195800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088741600000000 ] - [ -0.0000046900000000, 0.0000098500000000, -0.0089195800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088740600000000 ] - [ 0.0000046900000000, 0.0000098500000000, -0.0089195800000000 ]