# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d787cb77-ba66-4a20-8c55-bc65c9963df4/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 K3H5Pt / P4/mbm (127) / materials id 642821](https://mdr.nims.go.jp/datasets/e16a4d6e-fbcc-48e4-a3db-d13072eb1388) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.266150990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.266150990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.661944240000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.683603710000000, 0.183603710000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.316396290000000, 0.816396290000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.816396290000000, 0.683603710000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.183603710000000, 0.316396290000000, 0.500000000000000 ] mass: 39.098300 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.115201170000000, 0.615201170000000, 0.797215660000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.884798830000000, 0.384798830000000, 0.797215660000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.384798830000000, 0.115201170000000, 0.797215660000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.615201170000000, 0.884798830000000, 0.797215660000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.884798830000000, 0.384798830000000, 0.202784340000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.115201170000000, 0.615201170000000, 0.202784340000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.615201170000000, 0.884798830000000, 0.202784340000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.384798830000000, 0.115201170000000, 0.202784340000000 ] mass: 1.007940 - symbol: Pt # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.137624445373657, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137624445373657, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176617776087459 ] # c*unit_cell: lattice: - [ 7.266150990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.266150990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.661944240000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.683603710000000, 0.183603710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.316396290000000, 0.816396290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.816396290000000, 0.683603710000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.183603710000000, 0.316396290000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.115201170000000, 0.615201170000000, 0.797215660000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.884798830000000, 0.384798830000000, 0.797215660000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.384798830000000, 0.115201170000000, 0.797215660000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.615201170000000, 0.884798830000000, 0.797215660000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.884798830000000, 0.384798830000000, 0.202784340000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.115201170000000, 0.615201170000000, 0.202784340000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.615201170000000, 0.884798830000000, 0.202784340000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.384798830000000, 0.115201170000000, 0.202784340000000 ] mass: 1.007940 reduced_to: 16 - symbol: Pt # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 18supercell: lattice: - [ 14.532301980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.532301980000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.323888480000001 ] # c points: - symbol: K # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.341801855000000, 0.091801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.841801855000000, 0.091801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.341801855000000, 0.591801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.841801855000000, 0.591801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.341801855000000, 0.091801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.841801855000000, 0.091801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.341801855000000, 0.591801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.841801855000000, 0.591801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.158198145000000, 0.408198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.658198145000000, 0.408198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.158198145000000, 0.908198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.658198145000000, 0.908198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.158198145000000, 0.408198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.658198145000000, 0.408198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.158198145000000, 0.908198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.658198145000000, 0.908198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.408198145000000, 0.341801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.908198145000000, 0.341801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.408198145000000, 0.841801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.908198145000000, 0.841801855000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.408198145000000, 0.341801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.908198145000000, 0.341801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 39 coordinates: [ 0.408198145000000, 0.841801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.908198145000000, 0.841801855000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 41 coordinates: [ 0.091801855000000, 0.158198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.591801855000000, 0.158198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.091801855000000, 0.658198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.591801855000000, 0.658198145000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.091801855000000, 0.158198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 46 coordinates: [ 0.591801855000000, 0.158198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 47 coordinates: [ 0.091801855000000, 0.658198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 48 coordinates: [ 0.591801855000000, 0.658198145000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.057600585000000, 0.307600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.557600585000000, 0.307600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.057600585000000, 0.807600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.557600585000000, 0.807600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.057600585000000, 0.307600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.557600585000000, 0.307600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.057600585000000, 0.807600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.557600585000000, 0.807600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.442399415000000, 0.192399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.942399415000000, 0.192399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.442399415000000, 0.692399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.942399415000000, 0.692399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.442399415000000, 0.192399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.942399415000000, 0.192399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.442399415000000, 0.692399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.942399415000000, 0.692399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.192399415000000, 0.057600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.692399415000000, 0.057600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.192399415000000, 0.557600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.692399415000000, 0.557600585000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.192399415000000, 0.057600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.692399415000000, 0.057600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.192399415000000, 0.557600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.692399415000000, 0.557600585000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.307600585000000, 0.442399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.807600585000000, 0.442399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.307600585000000, 0.942399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.807600585000000, 0.942399415000000, 0.398607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.307600585000000, 0.442399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.807600585000000, 0.442399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.307600585000000, 0.942399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.807600585000000, 0.942399415000000, 0.898607830000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 97 coordinates: [ 0.442399415000000, 0.192399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 98 coordinates: [ 0.942399415000000, 0.192399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 99 coordinates: [ 0.442399415000000, 0.692399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 100 coordinates: [ 0.942399415000000, 0.692399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 101 coordinates: [ 0.442399415000000, 0.192399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 102 coordinates: [ 0.942399415000000, 0.192399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 103 coordinates: [ 0.442399415000000, 0.692399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 104 coordinates: [ 0.942399415000000, 0.692399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 97 - symbol: H # 105 coordinates: [ 0.057600585000000, 0.307600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 106 coordinates: [ 0.557600585000000, 0.307600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 107 coordinates: [ 0.057600585000000, 0.807600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 108 coordinates: [ 0.557600585000000, 0.807600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 109 coordinates: [ 0.057600585000000, 0.307600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 110 coordinates: [ 0.557600585000000, 0.307600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 111 coordinates: [ 0.057600585000000, 0.807600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 112 coordinates: [ 0.557600585000000, 0.807600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 105 - symbol: H # 113 coordinates: [ 0.307600585000000, 0.442399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 114 coordinates: [ 0.807600585000000, 0.442399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 115 coordinates: [ 0.307600585000000, 0.942399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 116 coordinates: [ 0.807600585000000, 0.942399415000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 117 coordinates: [ 0.307600585000000, 0.442399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 118 coordinates: [ 0.807600585000000, 0.442399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 119 coordinates: [ 0.307600585000000, 0.942399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 120 coordinates: [ 0.807600585000000, 0.942399415000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 113 - symbol: H # 121 coordinates: [ 0.192399415000000, 0.057600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 122 coordinates: [ 0.692399415000000, 0.057600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 123 coordinates: [ 0.192399415000000, 0.557600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 124 coordinates: [ 0.692399415000000, 0.557600585000000, 0.101392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 125 coordinates: [ 0.192399415000000, 0.057600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 126 coordinates: [ 0.692399415000000, 0.057600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 127 coordinates: [ 0.192399415000000, 0.557600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: H # 128 coordinates: [ 0.692399415000000, 0.557600585000000, 0.601392170000000 ] mass: 1.007940 reduced_to: 121 - symbol: Pt # 129 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 130 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 131 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 132 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 129 - symbol: Pt # 137 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 138 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 139 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137 - symbol: Pt # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 137born_effective_charge:- # 1 (K) - [ 1.254745250000000, -0.009815500000000, 0.000000000000000 ] - [ 0.009815500000000, 1.254745250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.873065830000000 ]- # 2 (K) - [ 1.254745250000000, 0.009815500000000, 0.000000000000000 ] - [ -0.009815500000000, 1.254745250000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.873065830000000 ]- # 3 (K) - [ 0.962377830000000, 0.175978490000000, 0.000000000000000 ] - [ 0.175978490000000, 0.962377830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.248352670000000 ]- # 4 (K) - [ 0.962377830000000, 0.175978490000000, 0.000000000000000 ] - [ 0.175978490000000, 0.962377830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.248352670000000 ]- # 5 (K) - [ 0.962377830000000, -0.175978490000000, 0.000000000000000 ] - [ -0.175978490000000, 0.962377830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.248352670000000 ]- # 6 (K) - [ 0.962377830000000, -0.175978490000000, 0.000000000000000 ] - [ -0.175978490000000, 0.962377830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.248352670000000 ]- # 7 (H) - [ -0.962761090000000, 0.089449210000000, 0.000000000000000 ] - [ -0.089449210000000, -0.962761090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.064778840000000 ]- # 8 (H) - [ -0.962761090000000, -0.089449210000000, 0.000000000000000 ] - [ 0.089449210000000, -0.962761090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.064778840000000 ]- # 9 (H) - [ -0.278090910000000, -0.187771290000000, 0.414195840000000 ] - [ -0.187771290000000, -0.278090910000000, 0.414195840000000 ] - [ 0.410986780000000, 0.410986780000000, -0.506183280000000 ]- # 10 (H) - [ -0.278090910000000, -0.187771290000000, -0.414195840000000 ] - [ -0.187771290000000, -0.278090910000000, -0.414195840000000 ] - [ -0.410986780000000, -0.410986780000000, -0.506183280000000 ]- # 11 (H) - [ -0.278090910000000, 0.187771290000000, -0.414195840000000 ] - [ 0.187771290000000, -0.278090910000000, 0.414195840000000 ] - [ -0.410986780000000, 0.410986780000000, -0.506183280000000 ]- # 12 (H) - [ -0.278090910000000, 0.187771290000000, 0.414195840000000 ] - [ 0.187771290000000, -0.278090910000000, -0.414195840000000 ] - [ 0.410986780000000, -0.410986780000000, -0.506183280000000 ]- # 13 (H) - [ -0.278090910000000, -0.187771290000000, 0.414195840000000 ] - [ -0.187771290000000, -0.278090910000000, 0.414195840000000 ] - [ 0.410986780000000, 0.410986780000000, -0.506183280000000 ]- # 14 (H) - [ -0.278090910000000, -0.187771290000000, -0.414195840000000 ] - [ -0.187771290000000, -0.278090910000000, -0.414195840000000 ] - [ -0.410986780000000, -0.410986780000000, -0.506183280000000 ]- # 15 (H) - [ -0.278090910000000, 0.187771290000000, -0.414195840000000 ] - [ 0.187771290000000, -0.278090910000000, 0.414195840000000 ] - [ -0.410986780000000, 0.410986780000000, -0.506183280000000 ]- # 16 (H) - [ -0.278090910000000, 0.187771290000000, 0.414195840000000 ] - [ 0.187771290000000, -0.278090910000000, -0.414195840000000 ] - [ 0.410986780000000, -0.410986780000000, -0.506183280000000 ]- # 17 (Pt) - [ -1.104376180000000, 0.763561760000000, 0.000000000000000 ] - [ 0.763561760000000, -1.104376180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.280259200000000 ]- # 18 (Pt) - [ -1.104376180000000, -0.763561760000000, 0.000000000000000 ] - [ -0.763561760000000, -1.104376180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.280259200000000 ]dielectric_constant: - [ 3.272383860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.272383860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.436178720000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0096473600000000, 0.0000003500000000, 0.0000000000000000 ] - [ 0.0013814500000000, 0.0000107500000000, 0.0000000000000000 ] - [ -0.0000118600000000, -0.0000108500000000, 0.0000000000000000 ] - [ 0.0000553700000000, 0.0000000800000000, 0.0000000000000000 ] - [ -0.0003057300000000, -0.0000000400000000, 0.0000000000000000 ] - [ 0.0002990600000000, -0.0000017600000000, 0.0000000000000000 ] - [ -0.0000601700000000, 0.0000018000000000, 0.0000000000000000 ] - [ 0.0000625900000000, -0.0000001300000000, 0.0000000000000000 ] - [ 0.0001266900000000, 0.0007380000000000, 0.0000000000000000 ] - [ 0.0001259300000000, -0.0008204100000000, 0.0000000000000000 ] - [ 0.0001266500000000, -0.0008162500000000, 0.0000000000000000 ] - [ 0.0001256600000000, 0.0007425400000000, 0.0000000000000000 ] - [ 0.0000080800000000, 0.0001308200000000, 0.0000000000000000 ] - [ 0.0000073100000000, -0.0001245200000000, 0.0000000000000000 ] - [ 0.0000081600000000, -0.0001241800000000, 0.0000000000000000 ] - [ 0.0000072400000000, 0.0001315300000000, 0.0000000000000000 ] - [ -0.0006540600000000, -0.0012109500000000, 0.0010577300000000 ] - [ 0.0001740600000000, 0.0000146800000000, -0.0001797200000000 ] - [ -0.0003128600000000, -0.0001199800000000, 0.0000110100000000 ] - [ -0.0001124500000000, -0.0002655900000000, -0.0000121000000000 ] - [ -0.0006540600000000, -0.0012109500000000, -0.0010577300000000 ] - [ 0.0001740600000000, 0.0000146800000000, 0.0001797200000000 ] - [ -0.0003128600000000, -0.0001199800000000, -0.0000110100000000 ] - [ -0.0001124500000000, -0.0002655900000000, 0.0000121000000000 ] - [ -0.0002123300000000, -0.0007774400000000, -0.0010599400000000 ] - [ 0.0006085000000000, 0.0004500700000000, 0.0001808600000000 ] - [ 0.0001224400000000, 0.0003142600000000, -0.0000123900000000 ] - [ 0.0003210400000000, 0.0001678200000000, 0.0000122300000000 ] - [ -0.0002123300000000, -0.0007774400000000, 0.0010599400000000 ] - [ 0.0006085000000000, 0.0004500700000000, -0.0001808600000000 ] - [ 0.0001224400000000, 0.0003142600000000, 0.0000123900000000 ] - [ 0.0003210400000000, 0.0001678200000000, -0.0000122300000000 ] - [ 0.0007365800000000, 0.0007346300000000, 0.0019006000000000 ] - [ 0.0006435600000000, -0.0004919800000000, -0.0005037900000000 ] - [ 0.0001332400000000, -0.0002452300000000, -0.0000081400000000 ] - [ 0.0002889400000000, -0.0001791400000000, -0.0000049200000000 ] - [ 0.0007365800000000, 0.0007346300000000, -0.0019006000000000 ] - [ 0.0006435600000000, -0.0004919800000000, 0.0005037900000000 ] - [ 0.0001332400000000, -0.0002452300000000, 0.0000081400000000 ] - [ 0.0002889400000000, -0.0001791400000000, 0.0000049200000000 ] - [ 0.0003061400000000, 0.0011636500000000, -0.0018904100000000 ] - [ 0.0002096100000000, -0.0000594200000000, 0.0005058000000000 ] - [ -0.0002997100000000, 0.0001884500000000, 0.0000075100000000 ] - [ -0.0001457000000000, 0.0002553800000000, 0.0000048900000000 ] - [ 0.0003061400000000, 0.0011636500000000, 0.0018904100000000 ] - [ 0.0002096100000000, -0.0000594200000000, -0.0005058000000000 ] - [ -0.0002997100000000, 0.0001884500000000, -0.0000075100000000 ] - [ -0.0001457000000000, 0.0002553800000000, -0.0000048900000000 ] - [ 0.0015209600000000, 0.0000076000000000, -0.0000023700000000 ] - [ -0.0005357300000000, 0.0000163000000000, -0.0000007100000000 ] - [ 0.0000658600000000, -0.0000337600000000, 0.0000004100000000 ] - [ -0.0000721800000000, 0.0000161600000000, -0.0000000100000000 ] - [ 0.0015209600000000, 0.0000076000000000, 0.0000023700000000 ] - [ -0.0005357300000000, 0.0000163000000000, 0.0000007100000000 ] - [ 0.0000658600000000, -0.0000337600000000, -0.0000004100000000 ] - [ -0.0000721800000000, 0.0000161600000000, 0.0000000100000000 ] - [ -0.0000464300000000, -0.0002745900000000, 0.0001229400000000 ] - [ -0.0000271700000000, 0.0002688600000000, -0.0001389200000000 ] - [ -0.0000284500000000, 0.0002679500000000, 0.0001388000000000 ] - [ -0.0000454600000000, -0.0002758000000000, -0.0001230700000000 ] - [ -0.0000464300000000, -0.0002745900000000, -0.0001229400000000 ] - [ -0.0000271700000000, 0.0002688600000000, 0.0001389200000000 ] - [ -0.0000284500000000, 0.0002679500000000, -0.0001388000000000 ] - [ -0.0000454600000000, -0.0002758000000000, 0.0001230700000000 ] - [ -0.0003490600000000, -0.0003702600000000, -0.0008014500000000 ] - [ -0.0003865300000000, -0.0003515300000000, -0.0008576000000000 ] - [ -0.0003474900000000, -0.0003709600000000, -0.0008398000000000 ] - [ -0.0003681300000000, -0.0003454100000000, -0.0008427800000000 ] - [ -0.0002766400000000, -0.0005545800000000, -0.0003455700000000 ] - [ -0.0006866800000000, -0.0007238900000000, -0.0000651300000000 ] - [ -0.0003374400000000, -0.0003711400000000, -0.0008501900000000 ] - [ -0.0003685000000000, -0.0003367800000000, -0.0008488000000000 ] - [ 0.0003657500000000, 0.0003443200000000, -0.0008833800000000 ] - [ 0.0003273900000000, 0.0003623300000000, -0.0008286200000000 ] - [ 0.0003670000000000, 0.0003433900000000, -0.0008453000000000 ] - [ 0.0003459600000000, 0.0003686700000000, -0.0008429200000000 ] - [ 0.0004633100000000, 0.0001475500000000, -0.0013468200000000 ] - [ 0.0000331900000000, -0.0000125300000000, -0.0016169100000000 ] - [ 0.0003771200000000, 0.0003432100000000, -0.0008348300000000 ] - [ 0.0003454700000000, 0.0003771500000000, -0.0008371700000000 ] - [ 0.0004399600000000, -0.0004217100000000, -0.0007294200000000 ] - [ 0.0002926100000000, -0.0003074200000000, -0.0009328800000000 ] - [ 0.0004107200000000, -0.0003887000000000, -0.0007519900000000 ] - [ 0.0003116400000000, -0.0003274900000000, -0.0009183900000000 ] - [ 0.0007085600000000, -0.0004910600000000, -0.0003131900000000 ] - [ 0.0002453600000000, -0.0002737500000000, -0.0010008800000000 ] - [ 0.0005656800000000, -0.0004872500000000, -0.0004445300000000 ] - [ 0.0002800900000000, -0.0003101300000000, -0.0009719700000000 ] - [ -0.0002740200000000, 0.0002926500000000, -0.0009560200000000 ] - [ -0.0004215300000000, 0.0004065800000000, -0.0007528600000000 ] - [ -0.0003033600000000, 0.0003256700000000, -0.0009334000000000 ] - [ -0.0004027700000000, 0.0003869000000000, -0.0007667900000000 ] - [ -0.0000047300000000, 0.0002254500000000, -0.0013719500000000 ] - [ -0.0004687300000000, 0.0004400900000000, -0.0006849800000000 ] - [ -0.0001467400000000, 0.0002273700000000, -0.0012424700000000 ] - [ -0.0004344700000000, 0.0004044000000000, -0.0007129100000000 ] - [ 0.0004633100000000, 0.0001475500000000, 0.0013468200000000 ] - [ 0.0000331900000000, -0.0000125300000000, 0.0016169100000000 ] - [ 0.0003771200000000, 0.0003432100000000, 0.0008348300000000 ] - [ 0.0003454700000000, 0.0003771500000000, 0.0008371700000000 ] - [ 0.0003657500000000, 0.0003443200000000, 0.0008833800000000 ] - [ 0.0003273900000000, 0.0003623300000000, 0.0008286200000000 ] - [ 0.0003670000000000, 0.0003433900000000, 0.0008453000000000 ] - [ 0.0003459600000000, 0.0003686700000000, 0.0008429200000000 ] - [ -0.0002766400000000, -0.0005545800000000, 0.0003455700000000 ] - [ -0.0006866800000000, -0.0007238900000000, 0.0000651300000000 ] - [ -0.0003374400000000, -0.0003711400000000, 0.0008501900000000 ] - [ -0.0003685000000000, -0.0003367800000000, 0.0008488000000000 ] - [ -0.0003490600000000, -0.0003702600000000, 0.0008014500000000 ] - [ -0.0003865300000000, -0.0003515300000000, 0.0008576000000000 ] - [ -0.0003474900000000, -0.0003709600000000, 0.0008398000000000 ] - [ -0.0003681300000000, -0.0003454100000000, 0.0008427800000000 ] - [ -0.0000047300000000, 0.0002254500000000, 0.0013719500000000 ] - [ -0.0004687300000000, 0.0004400900000000, 0.0006849800000000 ] - [ -0.0001467400000000, 0.0002273700000000, 0.0012424700000000 ] - [ -0.0004344700000000, 0.0004044000000000, 0.0007129100000000 ] - [ -0.0002740200000000, 0.0002926500000000, 0.0009560200000000 ] - [ -0.0004215300000000, 0.0004065800000000, 0.0007528600000000 ] - [ -0.0003033600000000, 0.0003256700000000, 0.0009334000000000 ] - [ -0.0004027700000000, 0.0003869000000000, 0.0007667900000000 ] - [ 0.0007085600000000, -0.0004910600000000, 0.0003131900000000 ] - [ 0.0002453600000000, -0.0002737500000000, 0.0010008800000000 ] - [ 0.0005656800000000, -0.0004872500000000, 0.0004445300000000 ] - [ 0.0002800900000000, -0.0003101300000000, 0.0009719700000000 ] - [ 0.0004399600000000, -0.0004217100000000, 0.0007294200000000 ] - [ 0.0002926100000000, -0.0003074200000000, 0.0009328800000000 ] - [ 0.0004107200000000, -0.0003887000000000, 0.0007519900000000 ] - [ 0.0003116400000000, -0.0003274900000000, 0.0009183900000000 ] - [ 0.0006050100000000, 0.0011242600000000, 0.0000000000000000 ] - [ 0.0007202400000000, 0.0011208100000000, 0.0000000000000000 ] - [ 0.0000189400000000, 0.0000089400000000, 0.0000000000000000 ] - [ 0.0000200500000000, 0.0000080800000000, 0.0000000000000000 ] - [ -0.0000479200000000, 0.0000711100000000, 0.0000000000000000 ] - [ -0.0000473000000000, 0.0000697000000000, 0.0000000000000000 ] - [ 0.0000077200000000, -0.0000027100000000, 0.0000000000000000 ] - [ 0.0000081300000000, -0.0000035300000000, 0.0000000000000000 ] - [ 0.0005859900000000, 0.0004850900000000, 0.0000000000000000 ] - [ -0.0003582300000000, -0.0001622600000000, 0.0000000000000000 ] - [ 0.0005893800000000, 0.0004879000000000, 0.0000000000000000 ] - [ -0.0003596700000000, -0.0001633500000000, 0.0000000000000000 ] - [ 0.0001893200000000, 0.0002299400000000, 0.0000000000000000 ] - [ -0.0001563500000000, -0.0001636800000000, 0.0000000000000000 ] - [ 0.0001899300000000, 0.0002302000000000, 0.0000000000000000 ] - [ -0.0001570500000000, -0.0001643400000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0192494200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000280100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000280100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000103400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009174000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000048300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000116100000000 ] - [ 0.0000005000000000, 0.0000002100000000, -0.0001412900000000 ] - [ -0.0000002100000000, 0.0000005000000000, -0.0001412900000000 ] - [ 0.0000002100000000, -0.0000005000000000, -0.0001412900000000 ] - [ -0.0000005000000000, -0.0000002100000000, -0.0001412900000000 ] - [ -0.0000000700000000, -0.0000002400000000, 0.0001096500000000 ] - [ 0.0000002400000000, -0.0000000700000000, 0.0001096500000000 ] - [ -0.0000002400000000, 0.0000000700000000, 0.0001096500000000 ] - [ 0.0000000700000000, 0.0000002400000000, 0.0001096500000000 ] - [ 0.0008095200000000, -0.0020614100000000, 0.0014751100000000 ] - [ -0.0002533000000000, -0.0002011700000000, -0.0000165400000000 ] - [ -0.0002564200000000, -0.0000694100000000, -0.0000052900000000 ] - [ -0.0002321000000000, -0.0002064300000000, -0.0000001000000000 ] - [ -0.0012361300000000, 0.0016141200000000, 0.0014659400000000 ] - [ -0.0001812900000000, -0.0002328900000000, -0.0000161000000000 ] - [ -0.0001778500000000, -0.0003642100000000, -0.0000042300000000 ] - [ -0.0002020700000000, -0.0002277200000000, 0.0000001300000000 ] - [ -0.0008095200000000, 0.0020614100000000, 0.0014751100000000 ] - [ 0.0002533000000000, 0.0002011700000000, -0.0000165400000000 ] - [ 0.0002564200000000, 0.0000694100000000, -0.0000052900000000 ] - [ 0.0002321000000000, 0.0002064300000000, -0.0000001000000000 ] - [ 0.0012361300000000, -0.0016141200000000, 0.0014659400000000 ] - [ 0.0001812900000000, 0.0002328900000000, -0.0000161000000000 ] - [ 0.0001778500000000, 0.0003642100000000, -0.0000042300000000 ] - [ 0.0002020700000000, 0.0002277200000000, 0.0000001300000000 ] - [ 0.0020614100000000, 0.0008095200000000, 0.0014751100000000 ] - [ 0.0000694100000000, -0.0002564200000000, -0.0000052900000000 ] - [ 0.0002011700000000, -0.0002533000000000, -0.0000165400000000 ] - [ 0.0002064300000000, -0.0002321000000000, -0.0000001000000000 ] - [ -0.0016141200000000, -0.0012361300000000, 0.0014659400000000 ] - [ 0.0003642100000000, -0.0001778500000000, -0.0000042300000000 ] - [ 0.0002328900000000, -0.0001812900000000, -0.0000161000000000 ] - [ 0.0002277200000000, -0.0002020700000000, 0.0000001300000000 ] - [ -0.0020614100000000, -0.0008095200000000, 0.0014751100000000 ] - [ -0.0000694100000000, 0.0002564200000000, -0.0000052900000000 ] - [ -0.0002011700000000, 0.0002533000000000, -0.0000165400000000 ] - [ -0.0002064300000000, 0.0002321000000000, -0.0000001000000000 ] - [ 0.0016141200000000, 0.0012361300000000, 0.0014659400000000 ] - [ -0.0003642100000000, 0.0001778500000000, -0.0000042300000000 ] - [ -0.0002328900000000, 0.0001812900000000, -0.0000161000000000 ] - [ -0.0002277200000000, 0.0002020700000000, 0.0000001300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015826200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000139200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000139200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000003600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013940300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000133500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000133500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000001900000000 ] - [ 0.0001397400000000, 0.0001501600000000, -0.0000001700000000 ] - [ -0.0001501600000000, 0.0001397400000000, -0.0000001700000000 ] - [ 0.0001501600000000, -0.0001397400000000, -0.0000001700000000 ] - [ -0.0001397400000000, -0.0001501600000000, -0.0000001700000000 ] - [ -0.0001391900000000, -0.0001490200000000, -0.0000008300000000 ] - [ 0.0001490200000000, -0.0001391900000000, -0.0000008300000000 ] - [ -0.0001490200000000, 0.0001391900000000, -0.0000008300000000 ] - [ 0.0001391900000000, 0.0001490200000000, -0.0000008300000000 ] - [ -0.0001440800000000, -0.0002521900000000, -0.0010360800000000 ] - [ -0.0003039800000000, -0.0001916100000000, -0.0009785600000000 ] - [ -0.0003462900000000, -0.0003430200000000, -0.0008569400000000 ] - [ -0.0003448200000000, -0.0003476900000000, -0.0008558000000000 ] - [ -0.0008358000000000, -0.0006820200000000, -0.0002506500000000 ] - [ -0.0005298500000000, -0.0008251300000000, -0.0004608700000000 ] - [ -0.0003666500000000, -0.0003729000000000, -0.0008282200000000 ] - [ -0.0003701600000000, -0.0003653900000000, -0.0008291300000000 ] - [ 0.0001440800000000, 0.0002521900000000, -0.0010360800000000 ] - [ 0.0003039800000000, 0.0001916100000000, -0.0009785600000000 ] - [ 0.0003462900000000, 0.0003430200000000, -0.0008569400000000 ] - [ 0.0003448200000000, 0.0003476900000000, -0.0008558000000000 ] - [ 0.0008358000000000, 0.0006820200000000, -0.0002506500000000 ] - [ 0.0005298500000000, 0.0008251300000000, -0.0004608700000000 ] - [ 0.0003666500000000, 0.0003729000000000, -0.0008282200000000 ] - [ 0.0003701600000000, 0.0003653900000000, -0.0008291300000000 ] - [ 0.0002521900000000, -0.0001440800000000, -0.0010360800000000 ] - [ 0.0003430200000000, -0.0003462900000000, -0.0008569400000000 ] - [ 0.0001916100000000, -0.0003039800000000, -0.0009785600000000 ] - [ 0.0003476900000000, -0.0003448200000000, -0.0008558000000000 ] - [ 0.0006820200000000, -0.0008358000000000, -0.0002506500000000 ] - [ 0.0003729000000000, -0.0003666500000000, -0.0008282200000000 ] - [ 0.0008251300000000, -0.0005298500000000, -0.0004608700000000 ] - [ 0.0003653900000000, -0.0003701600000000, -0.0008291300000000 ] - [ -0.0002521900000000, 0.0001440800000000, -0.0010360800000000 ] - [ -0.0003430200000000, 0.0003462900000000, -0.0008569400000000 ] - [ -0.0001916100000000, 0.0003039800000000, -0.0009785600000000 ] - [ -0.0003476900000000, 0.0003448200000000, -0.0008558000000000 ] - [ -0.0006820200000000, 0.0008358000000000, -0.0002506500000000 ] - [ -0.0003729000000000, 0.0003666500000000, -0.0008282200000000 ] - [ -0.0008251300000000, 0.0005298500000000, -0.0004608700000000 ] - [ -0.0003653900000000, 0.0003701600000000, -0.0008291300000000 ] - [ -0.0001198800000000, 0.0000298700000000, 0.0014370900000000 ] - [ 0.0001851500000000, -0.0001104700000000, 0.0012242700000000 ] - [ 0.0003477100000000, 0.0003413900000000, 0.0008571200000000 ] - [ 0.0003440300000000, 0.0003487800000000, 0.0008564700000000 ] - [ 0.0005701500000000, 0.0004617700000000, 0.0006496800000000 ] - [ 0.0004105600000000, 0.0005224000000000, 0.0007069900000000 ] - [ 0.0003679900000000, 0.0003712200000000, 0.0008284500000000 ] - [ 0.0003694400000000, 0.0003665200000000, 0.0008296400000000 ] - [ 0.0001198800000000, -0.0000298700000000, 0.0014370900000000 ] - [ -0.0001851500000000, 0.0001104700000000, 0.0012242700000000 ] - [ -0.0003477100000000, -0.0003413900000000, 0.0008571200000000 ] - [ -0.0003440300000000, -0.0003487800000000, 0.0008564700000000 ] - [ -0.0005701500000000, -0.0004617700000000, 0.0006496800000000 ] - [ -0.0004105600000000, -0.0005224000000000, 0.0007069900000000 ] - [ -0.0003679900000000, -0.0003712200000000, 0.0008284500000000 ] - [ -0.0003694400000000, -0.0003665200000000, 0.0008296400000000 ] - [ -0.0000298700000000, -0.0001198800000000, 0.0014370900000000 ] - [ -0.0003413900000000, 0.0003477100000000, 0.0008571200000000 ] - [ 0.0001104700000000, 0.0001851500000000, 0.0012242700000000 ] - [ -0.0003487800000000, 0.0003440300000000, 0.0008564700000000 ] - [ -0.0004617700000000, 0.0005701500000000, 0.0006496800000000 ] - [ -0.0003712200000000, 0.0003679900000000, 0.0008284500000000 ] - [ -0.0005224000000000, 0.0004105600000000, 0.0007069900000000 ] - [ -0.0003665200000000, 0.0003694400000000, 0.0008296400000000 ] - [ 0.0000298700000000, 0.0001198800000000, 0.0014370900000000 ] - [ 0.0003413900000000, -0.0003477100000000, 0.0008571200000000 ] - [ -0.0001104700000000, -0.0001851500000000, 0.0012242700000000 ] - [ 0.0003487800000000, -0.0003440300000000, 0.0008564700000000 ] - [ 0.0004617700000000, -0.0005701500000000, 0.0006496800000000 ] - [ 0.0003712200000000, -0.0003679900000000, 0.0008284500000000 ] - [ 0.0005224000000000, -0.0004105600000000, 0.0007069900000000 ] - [ 0.0003665200000000, -0.0003694400000000, 0.0008296400000000 ] - [ -0.0000002700000000, -0.0000020800000000, -0.0002823900000000 ] - [ 0.0000002700000000, 0.0000020800000000, -0.0002823900000000 ] - [ -0.0000002800000000, -0.0000000800000000, -0.0000167700000000 ] - [ 0.0000002800000000, 0.0000000800000000, -0.0000167700000000 ] - [ 0.0000000400000000, -0.0000002500000000, -0.0000680200000000 ] - [ -0.0000000400000000, 0.0000002500000000, -0.0000680200000000 ] - [ 0.0000000700000000, 0.0000000500000000, 0.0000157800000000 ] - [ -0.0000000700000000, -0.0000000500000000, 0.0000157800000000 ] - [ 0.0000020800000000, -0.0000002700000000, -0.0002823900000000 ] - [ 0.0000000800000000, -0.0000002800000000, -0.0000167700000000 ] - [ -0.0000020800000000, 0.0000002700000000, -0.0002823900000000 ] - [ -0.0000000800000000, 0.0000002800000000, -0.0000167700000000 ] - [ 0.0000002500000000, 0.0000000400000000, -0.0000680200000000 ] - [ -0.0000000500000000, 0.0000000700000000, 0.0000157800000000 ] - [ -0.0000002500000000, -0.0000000400000000, -0.0000680200000000 ] - [ 0.0000000500000000, -0.0000000700000000, 0.0000157800000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004302100000000, -0.0009493200000000, 0.0010233500000000 ] - [ 0.0003911900000000, 0.0000286500000000, -0.0000366900000000 ] - [ -0.0000950600000000, 0.0002762200000000, -0.0000393500000000 ] - [ 0.0001041300000000, -0.0000382000000000, -0.0000149000000000 ] - [ -0.0004302100000000, -0.0009493200000000, -0.0010233500000000 ] - [ 0.0003911900000000, 0.0000286500000000, 0.0000366900000000 ] - [ -0.0000950600000000, 0.0002762200000000, 0.0000393500000000 ] - [ 0.0001041300000000, -0.0000382000000000, 0.0000149000000000 ] - [ 0.0004271300000000, 0.0000967200000000, 0.0001466800000000 ] - [ 0.0005214700000000, -0.0009979900000000, -0.0018435800000000 ] - [ 0.0000717500000000, -0.0000486700000000, 0.0000106400000000 ] - [ -0.0000834900000000, 0.0002325500000000, 0.0000157100000000 ] - [ 0.0004271300000000, 0.0000967200000000, -0.0001466800000000 ] - [ 0.0005214700000000, -0.0009979900000000, 0.0018435800000000 ] - [ 0.0000717500000000, -0.0000486700000000, -0.0000106400000000 ] - [ -0.0000834900000000, 0.0002325500000000, -0.0000157100000000 ] - [ -0.0272778100000000, 0.0003478300000000, 0.0000000000000000 ] - [ 0.0002153200000000, -0.0002169700000000, 0.0000000000000000 ] - [ -0.0003701100000000, -0.0002165000000000, 0.0000000000000000 ] - [ -0.0000942500000000, -0.0001736000000000, 0.0000000000000000 ] - [ -0.0007452000000000, -0.0006324900000000, 0.0000000000000000 ] - [ 0.0000194400000000, -0.0001671000000000, 0.0000000000000000 ] - [ -0.0003621400000000, -0.0001670700000000, 0.0000000000000000 ] - [ -0.0000955400000000, -0.0001665300000000, 0.0000000000000000 ] - [ 0.0002025800000000, 0.0000086200000000, 0.0000000000000000 ] - [ 0.0003922400000000, 0.0004458200000000, 0.0000000000000000 ] - [ 0.0016267700000000, 0.0025419700000000, 0.0000000000000000 ] - [ 0.0004624700000000, 0.0000077800000000, 0.0000000000000000 ] - [ 0.0001619600000000, 0.0001364100000000, 0.0000000000000000 ] - [ 0.0004224700000000, 0.0004147700000000, 0.0000000000000000 ] - [ 0.0004565800000000, 0.0003649700000000, 0.0000000000000000 ] - [ 0.0002572300000000, 0.0001359500000000, 0.0000000000000000 ] - [ -0.0003892300000000, 0.0009759400000000, 0.0000000000000000 ] - [ 0.0004713100000000, -0.0003050500000000, 0.0000000000000000 ] - [ -0.0003867700000000, -0.0013170900000000, 0.0000000000000000 ] - [ 0.0004709500000000, -0.0001897900000000, 0.0000000000000000 ] - [ -0.0001761300000000, -0.0000876800000000, 0.0000000000000000 ] - [ 0.0003985400000000, -0.0002822000000000, 0.0000000000000000 ] - [ -0.0001764600000000, -0.0000390300000000, 0.0000000000000000 ] - [ 0.0003987500000000, -0.0002516200000000, 0.0000000000000000 ] - [ 0.0033447000000000, -0.0009703300000000, 0.0000000000000000 ] - [ 0.0033866000000000, 0.0013271900000000, 0.0000000000000000 ] - [ -0.0001947400000000, 0.0003052100000000, 0.0000000000000000 ] - [ -0.0001953600000000, 0.0001896700000000, 0.0000000000000000 ] - [ -0.0000975200000000, 0.0000873900000000, 0.0000000000000000 ] - [ -0.0000983300000000, 0.0000396300000000, 0.0000000000000000 ] - [ -0.0002014500000000, 0.0002823600000000, 0.0000000000000000 ] - [ -0.0002018700000000, 0.0002516700000000, 0.0000000000000000 ] - [ 0.0026323700000000, -0.0019866600000000, 0.0000000000000000 ] - [ -0.0004807700000000, -0.0001490300000000, 0.0000000000000000 ] - [ 0.0002417800000000, -0.0002229200000000, 0.0000000000000000 ] - [ -0.0001328000000000, 0.0000737200000000, 0.0000000000000000 ] - [ 0.0002237500000000, 0.0001091100000000, 0.0000000000000000 ] - [ -0.0002689100000000, 0.0000220900000000, 0.0000000000000000 ] - [ 0.0000520500000000, -0.0002261500000000, 0.0000000000000000 ] - [ -0.0000792600000000, 0.0000273900000000, 0.0000000000000000 ] - [ -0.0005753000000000, -0.0001824900000000, 0.0000000000000000 ] - [ 0.0052936600000000, -0.0022563600000000, 0.0000000000000000 ] - [ -0.0001010600000000, 0.0000349700000000, 0.0000000000000000 ] - [ 0.0000569200000000, -0.0001340800000000, 0.0000000000000000 ] - [ -0.0002314500000000, -0.0000269500000000, 0.0000000000000000 ] - [ 0.0002809100000000, 0.0001656000000000, 0.0000000000000000 ] - [ -0.0000581100000000, 0.0000062800000000, 0.0000000000000000 ] - [ 0.0000822400000000, -0.0001560000000000, 0.0000000000000000 ] - [ -0.0004545800000000, -0.0003742900000000, -0.0007472000000000 ] - [ -0.0002538900000000, -0.0002821700000000, -0.0007524800000000 ] - [ -0.0004421500000000, -0.0004581100000000, -0.0006962600000000 ] - [ -0.0003138100000000, -0.0002156800000000, -0.0009751000000000 ] - [ -0.0003205800000000, -0.0003438100000000, -0.0008460900000000 ] - [ -0.0009843200000000, -0.0006648100000000, -0.0002474200000000 ] - [ -0.0004004200000000, -0.0004041600000000, -0.0007561100000000 ] - [ -0.0003570200000000, -0.0003451600000000, -0.0008730000000000 ] - [ 0.0016112300000000, 0.0016362500000000, 0.0006547100000000 ] - [ 0.0003011700000000, 0.0004033100000000, -0.0008450600000000 ] - [ 0.0003727500000000, 0.0003553600000000, -0.0008104900000000 ] - [ 0.0003118700000000, 0.0003235500000000, -0.0009236900000000 ] - [ 0.0005354500000000, 0.0004933400000000, -0.0007685000000000 ] - [ 0.0002857100000000, 0.0002772100000000, -0.0009424600000000 ] - [ 0.0004801300000000, 0.0003732400000000, -0.0007305500000000 ] - [ 0.0002821100000000, 0.0003055900000000, -0.0009528900000000 ] - [ 0.0027138300000000, -0.0002902600000000, -0.0015460700000000 ] - [ 0.0001623000000000, -0.0002269500000000, -0.0010863700000000 ] - [ 0.0003890500000000, -0.0003991300000000, -0.0007806200000000 ] - [ 0.0003399100000000, -0.0003462200000000, -0.0008730900000000 ] - [ 0.0000867500000000, -0.0004413300000000, -0.0006155700000000 ] - [ 0.0003155800000000, -0.0003155800000000, -0.0009465000000000 ] - [ 0.0003489600000000, -0.0003939400000000, -0.0008062200000000 ] - [ 0.0003400000000000, -0.0003509000000000, -0.0008704300000000 ] - [ -0.0002973800000000, 0.0003709400000000, -0.0008887600000000 ] - [ -0.0003924400000000, 0.0003664800000000, -0.0008076500000000 ] - [ 0.0000422400000000, 0.0008512100000000, -0.0015296700000000 ] - [ -0.0004309700000000, 0.0003879000000000, -0.0007294200000000 ] - [ -0.0002865500000000, 0.0003273300000000, -0.0009208200000000 ] - [ -0.0003973400000000, 0.0003671700000000, -0.0008046300000000 ] - [ 0.0001755800000000, -0.0002892700000000, -0.0016736500000000 ] - [ -0.0004610900000000, 0.0004825800000000, -0.0006503600000000 ] - [ 0.0016112300000000, 0.0016362500000000, -0.0006547100000000 ] - [ 0.0003011700000000, 0.0004033100000000, 0.0008450600000000 ] - [ 0.0003727500000000, 0.0003553600000000, 0.0008104900000000 ] - [ 0.0003118700000000, 0.0003235500000000, 0.0009236900000000 ] - [ 0.0005354500000000, 0.0004933400000000, 0.0007685000000000 ] - [ 0.0002857100000000, 0.0002772100000000, 0.0009424600000000 ] - [ 0.0004801300000000, 0.0003732400000000, 0.0007305500000000 ] - [ 0.0002821100000000, 0.0003055900000000, 0.0009528900000000 ] - [ -0.0004545800000000, -0.0003742900000000, 0.0007472000000000 ] - [ -0.0002538900000000, -0.0002821700000000, 0.0007524800000000 ] - [ -0.0004421500000000, -0.0004581100000000, 0.0006962600000000 ] - [ -0.0003138100000000, -0.0002156800000000, 0.0009751000000000 ] - [ -0.0003205800000000, -0.0003438100000000, 0.0008460900000000 ] - [ -0.0009843200000000, -0.0006648100000000, 0.0002474200000000 ] - [ -0.0004004200000000, -0.0004041600000000, 0.0007561100000000 ] - [ -0.0003570200000000, -0.0003451600000000, 0.0008730000000000 ] - [ -0.0002973800000000, 0.0003709400000000, 0.0008887600000000 ] - [ -0.0003924400000000, 0.0003664800000000, 0.0008076500000000 ] - [ 0.0000422400000000, 0.0008512100000000, 0.0015296700000000 ] - [ -0.0004309700000000, 0.0003879000000000, 0.0007294200000000 ] - [ -0.0002865500000000, 0.0003273300000000, 0.0009208200000000 ] - [ -0.0003973400000000, 0.0003671700000000, 0.0008046300000000 ] - [ 0.0001755800000000, -0.0002892700000000, 0.0016736500000000 ] - [ -0.0004610900000000, 0.0004825800000000, 0.0006503600000000 ] - [ 0.0027138300000000, -0.0002902600000000, 0.0015460700000000 ] - [ 0.0001623000000000, -0.0002269500000000, 0.0010863700000000 ] - [ 0.0003890500000000, -0.0003991300000000, 0.0007806200000000 ] - [ 0.0003399100000000, -0.0003462200000000, 0.0008730900000000 ] - [ 0.0000867500000000, -0.0004413300000000, 0.0006155700000000 ] - [ 0.0003155800000000, -0.0003155800000000, 0.0009465000000000 ] - [ 0.0003489600000000, -0.0003939400000000, 0.0008062200000000 ] - [ 0.0003400000000000, -0.0003509000000000, 0.0008704300000000 ] - [ -0.0004178000000000, 0.0003629800000000, -0.0001092700000000 ] - [ 0.0009168400000000, -0.0005997000000000, 0.0002396900000000 ] - [ -0.0000427300000000, 0.0000210800000000, 0.0000206900000000 ] - [ 0.0000016300000000, 0.0000583700000000, 0.0000477100000000 ] - [ -0.0004178000000000, 0.0003629800000000, 0.0001092700000000 ] - [ 0.0009168400000000, -0.0005997000000000, -0.0002396900000000 ] - [ -0.0000427300000000, 0.0000210800000000, -0.0000206900000000 ] - [ 0.0000016300000000, 0.0000583700000000, -0.0000477100000000 ] - [ 0.0013284800000000, 0.0017096500000000, 0.0020850200000000 ] - [ -0.0002683700000000, -0.0002090000000000, -0.0000404200000000 ] - [ 0.0001765100000000, 0.0001412400000000, -0.0000089800000000 ] - [ -0.0001840700000000, -0.0001535700000000, -0.0000100800000000 ] - [ 0.0013284800000000, 0.0017096500000000, -0.0020850200000000 ] - [ -0.0002683700000000, -0.0002090000000000, 0.0000404200000000 ] - [ 0.0001765100000000, 0.0001412400000000, 0.0000089800000000 ] - [ -0.0001840700000000, -0.0001535700000000, 0.0000100800000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004363400000000, 0.0009490000000000, -0.0010222800000000 ] - [ -0.0003913000000000, -0.0000282100000000, 0.0000353700000000 ] - [ 0.0000953800000000, -0.0002750500000000, 0.0000393000000000 ] - [ -0.0001044200000000, 0.0000378900000000, 0.0000151000000000 ] - [ 0.0004363400000000, 0.0009490000000000, 0.0010222800000000 ] - [ -0.0003913000000000, -0.0000282100000000, -0.0000353700000000 ] - [ 0.0000953800000000, -0.0002750500000000, -0.0000393000000000 ] - [ -0.0001044200000000, 0.0000378900000000, -0.0000151000000000 ] - [ -0.0004259800000000, -0.0000976600000000, -0.0001482000000000 ] - [ -0.0005212500000000, 0.0009904500000000, 0.0018317800000000 ] - [ -0.0000713900000000, 0.0000490700000000, -0.0000105600000000 ] - [ 0.0000830000000000, -0.0002321600000000, -0.0000161300000000 ] - [ -0.0004259800000000, -0.0000976600000000, 0.0001482000000000 ] - [ -0.0005212500000000, 0.0009904500000000, -0.0018317800000000 ] - [ -0.0000713900000000, 0.0000490700000000, 0.0000105600000000 ] - [ 0.0000830000000000, -0.0002321600000000, 0.0000161300000000 ] - [ 0.0267639800000000, -0.0007218400000000, 0.0000000000000000 ] - [ -0.0006497000000000, -0.0002180800000000, 0.0000000000000000 ] - [ -0.0000640500000000, -0.0002176700000000, 0.0000000000000000 ] - [ -0.0003399200000000, -0.0002603200000000, 0.0000000000000000 ] - [ 0.0003101700000000, 0.0001982100000000, 0.0000000000000000 ] - [ -0.0004534800000000, -0.0002670200000000, 0.0000000000000000 ] - [ -0.0000720600000000, -0.0002670200000000, 0.0000000000000000 ] - [ -0.0003386400000000, -0.0002673900000000, 0.0000000000000000 ] - [ 0.0002332800000000, 0.0004259500000000, 0.0000000000000000 ] - [ 0.0000417000000000, -0.0000102300000000, 0.0000000000000000 ] - [ -0.0011959400000000, -0.0021281300000000, 0.0000000000000000 ] - [ -0.0000296100000000, 0.0004251900000000, 0.0000000000000000 ] - [ 0.0002728500000000, 0.0002980800000000, 0.0000000000000000 ] - [ 0.0000109600000000, 0.0000190000000000, 0.0000000000000000 ] - [ -0.0000216700000000, 0.0000697100000000, 0.0000000000000000 ] - [ 0.0001768200000000, 0.0002976200000000, 0.0000000000000000 ] - [ 0.0008143100000000, -0.0014149300000000, 0.0000000000000000 ] - [ -0.0000374300000000, -0.0001280900000000, 0.0000000000000000 ] - [ 0.0008166100000000, 0.0008882200000000, 0.0000000000000000 ] - [ -0.0000376600000000, -0.0002446300000000, 0.0000000000000000 ] - [ 0.0006101200000000, -0.0003460800000000, 0.0000000000000000 ] - [ 0.0000354200000000, -0.0001516500000000, 0.0000000000000000 ] - [ 0.0006096500000000, -0.0003947800000000, 0.0000000000000000 ] - [ 0.0000357500000000, -0.0001825500000000, 0.0000000000000000 ] - [ -0.0038181100000000, 0.0014207700000000, 0.0000000000000000 ] - [ -0.0037759700000000, -0.0008782100000000, 0.0000000000000000 ] - [ -0.0002387400000000, 0.0001280200000000, 0.0000000000000000 ] - [ -0.0002395400000000, 0.0002448700000000, 0.0000000000000000 ] - [ -0.0003354000000000, 0.0003458700000000, 0.0000000000000000 ] - [ -0.0003360100000000, 0.0003954000000000, 0.0000000000000000 ] - [ -0.0002321900000000, 0.0001519000000000, 0.0000000000000000 ] - [ -0.0002326300000000, 0.0001826400000000, 0.0000000000000000 ] - [ -0.0026566900000000, 0.0020529200000000, 0.0000000000000000 ] - [ 0.0004773200000000, 0.0001466200000000, 0.0000000000000000 ] - [ -0.0002431000000000, 0.0002231900000000, 0.0000000000000000 ] - [ 0.0001333800000000, -0.0000742500000000, 0.0000000000000000 ] - [ -0.0002239000000000, -0.0001085000000000, 0.0000000000000000 ] - [ 0.0002693600000000, -0.0000222700000000, 0.0000000000000000 ] - [ -0.0000521300000000, 0.0002260400000000, 0.0000000000000000 ] - [ 0.0000793700000000, -0.0000272700000000, 0.0000000000000000 ] - [ 0.0005788200000000, 0.0001852400000000, 0.0000000000000000 ] - [ -0.0050995700000000, 0.0021276800000000, 0.0000000000000000 ] - [ 0.0001001700000000, -0.0000352500000000, 0.0000000000000000 ] - [ -0.0000562600000000, 0.0001340500000000, 0.0000000000000000 ] - [ 0.0002304500000000, 0.0000271600000000, 0.0000000000000000 ] - [ -0.0002800100000000, -0.0001655100000000, 0.0000000000000000 ] - [ 0.0000577500000000, -0.0000065700000000, 0.0000000000000000 ] - [ -0.0000820200000000, 0.0001562000000000, 0.0000000000000000 ] - [ -0.0002595500000000, -0.0003404000000000, -0.0009380300000000 ] - [ -0.0004595100000000, -0.0004320000000000, -0.0009338200000000 ] - [ -0.0002718700000000, -0.0002556800000000, -0.0009895700000000 ] - [ -0.0004007700000000, -0.0004988500000000, -0.0007099900000000 ] - [ -0.0003945600000000, -0.0003708000000000, -0.0008385500000000 ] - [ 0.0002709700000000, -0.0000460000000000, -0.0014420800000000 ] - [ -0.0003141400000000, -0.0003102700000000, -0.0009290100000000 ] - [ -0.0003570100000000, -0.0003686800000000, -0.0008127700000000 ] - [ -0.0008792700000000, -0.0008858000000000, -0.0022947700000000 ] - [ 0.0004129400000000, 0.0003101100000000, -0.0008413900000000 ] - [ 0.0003417300000000, 0.0003589600000000, -0.0008747900000000 ] - [ 0.0004021600000000, 0.0003905300000000, -0.0007620200000000 ] - [ 0.0001790400000000, 0.0002213300000000, -0.0009158600000000 ] - [ 0.0004285300000000, 0.0004373900000000, -0.0007430300000000 ] - [ 0.0002338200000000, 0.0003407500000000, -0.0009551700000000 ] - [ 0.0004322300000000, 0.0004087000000000, -0.0007324700000000 ] - [ -0.0020552900000000, -0.0004501600000000, -0.0000765000000000 ] - [ 0.0005508900000000, -0.0004860500000000, -0.0006004900000000 ] - [ 0.0003252500000000, -0.0003151100000000, -0.0009048200000000 ] - [ 0.0003744800000000, -0.0003682000000000, -0.0008120700000000 ] - [ 0.0006267000000000, -0.0002716700000000, -0.0010738100000000 ] - [ 0.0003985500000000, -0.0003988000000000, -0.0007391100000000 ] - [ 0.0003647800000000, -0.0003201900000000, -0.0008796000000000 ] - [ 0.0003745100000000, -0.0003634300000000, -0.0008146700000000 ] - [ -0.0004170000000000, 0.0003438800000000, -0.0007962600000000 ] - [ -0.0003217800000000, 0.0003475500000000, -0.0008780500000000 ] - [ -0.0007535100000000, -0.0001308200000000, -0.0001606700000000 ] - [ -0.0002830400000000, 0.0003265700000000, -0.0009559200000000 ] - [ -0.0004276000000000, 0.0003868000000000, -0.0007646600000000 ] - [ -0.0003168400000000, 0.0003470200000000, -0.0008809500000000 ] - [ -0.0008831100000000, 0.0010064300000000, -0.0000084900000000 ] - [ -0.0002536900000000, 0.0002320200000000, -0.0010343200000000 ] - [ -0.0008792700000000, -0.0008858000000000, 0.0022947700000000 ] - [ 0.0004129400000000, 0.0003101100000000, 0.0008413900000000 ] - [ 0.0003417300000000, 0.0003589600000000, 0.0008747900000000 ] - [ 0.0004021600000000, 0.0003905300000000, 0.0007620200000000 ] - [ 0.0001790400000000, 0.0002213300000000, 0.0009158600000000 ] - [ 0.0004285300000000, 0.0004373900000000, 0.0007430300000000 ] - [ 0.0002338200000000, 0.0003407500000000, 0.0009551700000000 ] - [ 0.0004322300000000, 0.0004087000000000, 0.0007324700000000 ] - [ -0.0002595500000000, -0.0003404000000000, 0.0009380300000000 ] - [ -0.0004595100000000, -0.0004320000000000, 0.0009338200000000 ] - [ -0.0002718700000000, -0.0002556800000000, 0.0009895700000000 ] - [ -0.0004007700000000, -0.0004988500000000, 0.0007099900000000 ] - [ -0.0003945600000000, -0.0003708000000000, 0.0008385500000000 ] - [ 0.0002709700000000, -0.0000460000000000, 0.0014420800000000 ] - [ -0.0003141400000000, -0.0003102700000000, 0.0009290100000000 ] - [ -0.0003570100000000, -0.0003686800000000, 0.0008127700000000 ] - [ -0.0004170000000000, 0.0003438800000000, 0.0007962600000000 ] - [ -0.0003217800000000, 0.0003475500000000, 0.0008780500000000 ] - [ -0.0007535100000000, -0.0001308200000000, 0.0001606700000000 ] - [ -0.0002830400000000, 0.0003265700000000, 0.0009559200000000 ] - [ -0.0004276000000000, 0.0003868000000000, 0.0007646600000000 ] - [ -0.0003168400000000, 0.0003470200000000, 0.0008809500000000 ] - [ -0.0008831100000000, 0.0010064300000000, 0.0000084900000000 ] - [ -0.0002536900000000, 0.0002320200000000, 0.0010343200000000 ] - [ -0.0020552900000000, -0.0004501600000000, 0.0000765000000000 ] - [ 0.0005508900000000, -0.0004860500000000, 0.0006004900000000 ] - [ 0.0003252500000000, -0.0003151100000000, 0.0009048200000000 ] - [ 0.0003744800000000, -0.0003682000000000, 0.0008120700000000 ] - [ 0.0006267000000000, -0.0002716700000000, 0.0010738100000000 ] - [ 0.0003985500000000, -0.0003988000000000, 0.0007391100000000 ] - [ 0.0003647800000000, -0.0003201900000000, 0.0008796000000000 ] - [ 0.0003745100000000, -0.0003634300000000, 0.0008146700000000 ] - [ 0.0004191000000000, -0.0003638600000000, 0.0001113600000000 ] - [ -0.0009138700000000, 0.0005884000000000, -0.0002273500000000 ] - [ 0.0000423600000000, -0.0000203800000000, -0.0000207900000000 ] - [ -0.0000008600000000, -0.0000579900000000, -0.0000466200000000 ] - [ 0.0004191000000000, -0.0003638600000000, -0.0001113600000000 ] - [ -0.0009138700000000, 0.0005884000000000, 0.0002273500000000 ] - [ 0.0000423600000000, -0.0000203800000000, 0.0000207900000000 ] - [ -0.0000008600000000, -0.0000579900000000, 0.0000466200000000 ] - [ -0.0013502100000000, -0.0017226100000000, -0.0021168800000000 ] - [ 0.0002693400000000, 0.0002095600000000, 0.0000394000000000 ] - [ -0.0001760000000000, -0.0001412200000000, 0.0000092300000000 ] - [ 0.0001838200000000, 0.0001535400000000, 0.0000106800000000 ] - [ -0.0013502100000000, -0.0017226100000000, 0.0021168800000000 ] - [ 0.0002693400000000, 0.0002095600000000, -0.0000394000000000 ] - [ -0.0001760000000000, -0.0001412200000000, -0.0000092300000000 ] - [ 0.0001838200000000, 0.0001535400000000, -0.0000106800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010542500000000, -0.0018870500000000, 0.0014667200000000 ] - [ -0.0001806100000000, 0.0000079100000000, -0.0000165100000000 ] - [ 0.0000117900000000, 0.0005042800000000, -0.0000042500000000 ] - [ -0.0000121300000000, 0.0000048500000000, 0.0000001000000000 ] - [ -0.0010633300000000, 0.0019040700000000, 0.0014741300000000 ] - [ 0.0001799700000000, -0.0000077900000000, -0.0000162000000000 ] - [ -0.0000115900000000, -0.0005053800000000, -0.0000053400000000 ] - [ 0.0000120800000000, -0.0000050100000000, 0.0000000500000000 ] - [ 0.0005042800000000, 0.0000117900000000, -0.0000042500000000 ] - [ -0.0018870500000000, 0.0010542500000000, 0.0014667200000000 ] - [ 0.0000048500000000, -0.0000121300000000, 0.0000001000000000 ] - [ 0.0000079100000000, -0.0001806100000000, -0.0000165100000000 ] - [ -0.0005053800000000, -0.0000115900000000, -0.0000053400000000 ] - [ 0.0019040700000000, -0.0010633300000000, 0.0014741300000000 ] - [ -0.0000050100000000, 0.0000120800000000, 0.0000000500000000 ] - [ -0.0000077900000000, 0.0001799700000000, -0.0000162000000000 ] - [ -0.0001393100000000, -0.0001393100000000, -0.0197065700000000 ] - [ -0.0002169800000000, -0.0002169000000000, -0.0001280300000000 ] - [ -0.0002169000000000, -0.0002169800000000, -0.0001280300000000 ] - [ -0.0002171600000000, -0.0002171600000000, -0.0000843200000000 ] - [ -0.0002167100000000, -0.0002167100000000, 0.0012466700000000 ] - [ -0.0002171600000000, -0.0002168300000000, 0.0001274900000000 ] - [ -0.0002168300000000, -0.0002171600000000, 0.0001274900000000 ] - [ -0.0002171200000000, -0.0002171200000000, 0.0000840700000000 ] - [ 0.0002170500000000, 0.0002170600000000, -0.0001411500000000 ] - [ 0.0002169300000000, 0.0002169300000000, -0.0002227500000000 ] - [ 0.0002199500000000, 0.0002199500000000, -0.0013019500000000 ] - [ 0.0002170600000000, 0.0002170500000000, -0.0001411500000000 ] - [ 0.0002168800000000, 0.0002174000000000, 0.0001611200000000 ] - [ 0.0002165100000000, 0.0002165100000000, 0.0002684300000000 ] - [ 0.0002170500000000, 0.0002170500000000, 0.0010240700000000 ] - [ 0.0002174000000000, 0.0002168800000000, 0.0001611200000000 ] - [ 0.0002156800000000, -0.0002241700000000, -0.0009965800000000 ] - [ 0.0002168900000000, -0.0002172500000000, -0.0001232000000000 ] - [ 0.0002150300000000, -0.0002123400000000, -0.0009967300000000 ] - [ 0.0002169000000000, -0.0002166300000000, -0.0001232000000000 ] - [ 0.0002180200000000, -0.0002165800000000, 0.0005248900000000 ] - [ 0.0002168900000000, -0.0002169800000000, 0.0001239600000000 ] - [ 0.0002174200000000, -0.0002175200000000, 0.0005249100000000 ] - [ 0.0002168500000000, -0.0002171000000000, 0.0001240100000000 ] - [ -0.0002123400000000, 0.0002150300000000, -0.0009967300000000 ] - [ -0.0002241700000000, 0.0002156800000000, -0.0009965800000000 ] - [ -0.0002166300000000, 0.0002169000000000, -0.0001232000000000 ] - [ -0.0002172500000000, 0.0002168900000000, -0.0001232000000000 ] - [ -0.0002175200000000, 0.0002174200000000, 0.0005249100000000 ] - [ -0.0002165800000000, 0.0002180200000000, 0.0005248900000000 ] - [ -0.0002171000000000, 0.0002168500000000, 0.0001240100000000 ] - [ -0.0002169800000000, 0.0002168900000000, 0.0001239600000000 ] - [ 0.0000037500000000, -0.0000102900000000, 0.0015325700000000 ] - [ 0.0000004500000000, 0.0000002500000000, 0.0001501500000000 ] - [ -0.0000001300000000, -0.0000006700000000, 0.0003112700000000 ] - [ 0.0000000600000000, -0.0000000800000000, 0.0000725500000000 ] - [ 0.0000000000000000, -0.0000003600000000, -0.0005547700000000 ] - [ 0.0000004500000000, -0.0000002000000000, -0.0001814100000000 ] - [ -0.0000000300000000, 0.0000006700000000, -0.0003202100000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0000715800000000 ] - [ -0.0000006700000000, -0.0000001300000000, 0.0003112700000000 ] - [ -0.0000102900000000, 0.0000037500000000, 0.0015325700000000 ] - [ -0.0000000800000000, 0.0000000600000000, 0.0000725500000000 ] - [ 0.0000002500000000, 0.0000004500000000, 0.0001501500000000 ] - [ 0.0000006700000000, -0.0000000300000000, -0.0003202100000000 ] - [ -0.0000003600000000, 0.0000000000000000, -0.0005547700000000 ] - [ 0.0000000800000000, 0.0000000000000000, -0.0000715800000000 ] - [ -0.0000002000000000, 0.0000004500000000, -0.0001814100000000 ] - [ -0.0003486300000000, -0.0003764000000000, -0.0008246500000000 ] - [ -0.0003951100000000, -0.0003951100000000, -0.0005411600000000 ] - [ -0.0003272300000000, -0.0003272300000000, -0.0008884400000000 ] - [ -0.0003764000000000, -0.0003486300000000, -0.0008246500000000 ] - [ -0.0003735100000000, -0.0003391400000000, -0.0008584500000000 ] - [ 0.0001307700000000, 0.0001307700000000, -0.0017000300000000 ] - [ -0.0003931000000000, -0.0003931000000000, -0.0007919900000000 ] - [ -0.0003391400000000, -0.0003735100000000, -0.0008584500000000 ] - [ 0.0021170700000000, 0.0021170700000000, 0.0005301700000000 ] - [ 0.0003679600000000, 0.0003675600000000, -0.0008115100000000 ] - [ 0.0003675600000000, 0.0003679600000000, -0.0008115100000000 ] - [ 0.0003875100000000, 0.0003875100000000, -0.0007725900000000 ] - [ 0.0002994800000000, 0.0002994800000000, -0.0007118000000000 ] - [ 0.0003450300000000, 0.0003499200000000, -0.0008699000000000 ] - [ 0.0003499200000000, 0.0003450300000000, -0.0008699000000000 ] - [ 0.0003297300000000, 0.0003297300000000, -0.0009075300000000 ] - [ -0.0011696900000000, -0.0008583200000000, 0.0002411300000000 ] - [ 0.0003322100000000, -0.0003549400000000, -0.0008545900000000 ] - [ 0.0003807600000000, -0.0003609300000000, -0.0008055500000000 ] - [ 0.0003570300000000, -0.0003624400000000, -0.0008328100000000 ] - [ -0.0001511200000000, -0.0001196800000000, -0.0012504500000000 ] - [ 0.0003817800000000, -0.0003567100000000, -0.0008309900000000 ] - [ 0.0003356500000000, -0.0003515900000000, -0.0008802600000000 ] - [ 0.0003582000000000, -0.0003510000000000, -0.0008528200000000 ] - [ -0.0003549400000000, 0.0003322100000000, -0.0008545900000000 ] - [ -0.0003624400000000, 0.0003570300000000, -0.0008328100000000 ] - [ -0.0008583200000000, -0.0011696900000000, 0.0002411300000000 ] - [ -0.0003609300000000, 0.0003807600000000, -0.0008055500000000 ] - [ -0.0003567100000000, 0.0003817800000000, -0.0008309900000000 ] - [ -0.0003510000000000, 0.0003582000000000, -0.0008528200000000 ] - [ -0.0001196800000000, -0.0001511200000000, -0.0012504500000000 ] - [ -0.0003515900000000, 0.0003356500000000, -0.0008802600000000 ] - [ -0.0013450500000000, -0.0013450500000000, 0.0021746900000000 ] - [ 0.0003464800000000, 0.0003471400000000, 0.0008735100000000 ] - [ 0.0003471400000000, 0.0003464800000000, 0.0008735100000000 ] - [ 0.0003269600000000, 0.0003269600000000, 0.0009124600000000 ] - [ 0.0004125000000000, 0.0004125000000000, 0.0009744700000000 ] - [ 0.0003691800000000, 0.0003640500000000, 0.0008157000000000 ] - [ 0.0003640500000000, 0.0003691800000000, 0.0008157000000000 ] - [ 0.0003844200000000, 0.0003844200000000, 0.0007779700000000 ] - [ -0.0003659800000000, -0.0003380600000000, 0.0008604000000000 ] - [ -0.0003201500000000, -0.0003201500000000, 0.0011427900000000 ] - [ -0.0003872000000000, -0.0003872000000000, 0.0007967200000000 ] - [ -0.0003380600000000, -0.0003659800000000, 0.0008604000000000 ] - [ -0.0003402600000000, -0.0003750000000000, 0.0008272700000000 ] - [ -0.0008402100000000, -0.0008402100000000, -0.0000081100000000 ] - [ -0.0003207300000000, -0.0003207300000000, 0.0008939000000000 ] - [ -0.0003750000000000, -0.0003402600000000, 0.0008272700000000 ] - [ -0.0003596900000000, 0.0003823500000000, 0.0008303600000000 ] - [ -0.0003518500000000, 0.0003573000000000, 0.0008525300000000 ] - [ 0.0001221600000000, 0.0018454200000000, 0.0019055300000000 ] - [ -0.0003533000000000, 0.0003337700000000, 0.0008797500000000 ] - [ -0.0003575200000000, 0.0003321800000000, 0.0008545500000000 ] - [ -0.0003631600000000, 0.0003561400000000, 0.0008325600000000 ] - [ -0.0005860400000000, 0.0008692200000000, 0.0004359800000000 ] - [ -0.0003623300000000, 0.0003783600000000, 0.0008055200000000 ] - [ 0.0018454200000000, 0.0001221600000000, 0.0019055300000000 ] - [ 0.0003823500000000, -0.0003596900000000, 0.0008303600000000 ] - [ 0.0003337700000000, -0.0003533000000000, 0.0008797500000000 ] - [ 0.0003573000000000, -0.0003518500000000, 0.0008525300000000 ] - [ 0.0008692200000000, -0.0005860400000000, 0.0004359800000000 ] - [ 0.0003321800000000, -0.0003575200000000, 0.0008545500000000 ] - [ 0.0003783600000000, -0.0003623300000000, 0.0008055200000000 ] - [ 0.0003561400000000, -0.0003631600000000, 0.0008325600000000 ] - [ -0.0001778900000000, 0.0001267100000000, -0.0000066500000000 ] - [ 0.0004105400000000, 0.0004105400000000, 0.0002760700000000 ] - [ -0.0000970200000000, -0.0000970200000000, -0.0000054200000000 ] - [ 0.0001267100000000, -0.0001778900000000, -0.0000066500000000 ] - [ 0.0001789900000000, -0.0001268900000000, -0.0000069000000000 ] - [ -0.0004221000000000, -0.0004221000000000, 0.0002649200000000 ] - [ 0.0000977800000000, 0.0000977800000000, -0.0000057100000000 ] - [ -0.0001268900000000, 0.0001789900000000, -0.0000069000000000 ] - [ 0.0013150700000000, 0.0013150700000000, 0.0038294600000000 ] - [ 0.0000960500000000, -0.0000162900000000, 0.0000036500000000 ] - [ -0.0000162900000000, 0.0000960500000000, 0.0000036500000000 ] - [ 0.0000403000000000, 0.0000403000000000, 0.0000014000000000 ] - [ -0.0013930600000000, -0.0013930600000000, 0.0039470900000000 ] - [ -0.0000967700000000, 0.0000161000000000, 0.0000034900000000 ] - [ 0.0000161000000000, -0.0000967700000000, 0.0000034900000000 ] - [ -0.0000397700000000, -0.0000397700000000, 0.0000007100000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015213200000000, -0.0000076900000000, 0.0000013700000000 ] - [ -0.0005359900000000, 0.0000337200000000, 0.0000000000000000 ] - [ 0.0000656900000000, -0.0000162300000000, 0.0000000500000000 ] - [ -0.0000722300000000, -0.0000162300000000, 0.0000000300000000 ] - [ 0.0015213200000000, -0.0000076900000000, -0.0000013700000000 ] - [ -0.0005359900000000, 0.0000337200000000, 0.0000000000000000 ] - [ 0.0000656900000000, -0.0000162300000000, -0.0000000500000000 ] - [ -0.0000722300000000, -0.0000162300000000, -0.0000000300000000 ] - [ -0.0000284400000000, -0.0002749700000000, -0.0001492400000000 ] - [ -0.0000456300000000, 0.0002690500000000, 0.0001394600000000 ] - [ -0.0000466100000000, 0.0002681200000000, -0.0001394500000000 ] - [ -0.0000274300000000, -0.0002757600000000, 0.0001499200000000 ] - [ -0.0000284400000000, -0.0002749700000000, 0.0001492400000000 ] - [ -0.0000456300000000, 0.0002690500000000, -0.0001394600000000 ] - [ -0.0000466100000000, 0.0002681200000000, 0.0001394500000000 ] - [ -0.0000274300000000, -0.0002757600000000, -0.0001499200000000 ] - [ 0.0024373100000000, -0.0024381600000000, 0.0000000000000000 ] - [ -0.0006954200000000, -0.0003508900000000, 0.0000000000000000 ] - [ 0.0000259300000000, -0.0004008100000000, 0.0000000000000000 ] - [ -0.0003504000000000, -0.0001820300000000, 0.0000000000000000 ] - [ 0.0000076500000000, -0.0000511700000000, 0.0000000000000000 ] - [ -0.0004863100000000, -0.0003730100000000, 0.0000000000000000 ] - [ -0.0001645100000000, -0.0002440400000000, 0.0000000000000000 ] - [ -0.0002965400000000, -0.0002105900000000, 0.0000000000000000 ] - [ 0.0028522700000000, -0.0019441700000000, 0.0000000000000000 ] - [ -0.0002628400000000, 0.0000826500000000, 0.0000000000000000 ] - [ 0.0004587100000000, 0.0000329000000000, 0.0000000000000000 ] - [ 0.0000841400000000, 0.0002522600000000, 0.0000000000000000 ] - [ 0.0004403800000000, 0.0003827200000000, 0.0000000000000000 ] - [ -0.0000522500000000, 0.0000604800000000, 0.0000000000000000 ] - [ 0.0002686000000000, 0.0001896400000000, 0.0000000000000000 ] - [ 0.0001379500000000, 0.0002237300000000, 0.0000000000000000 ] - [ 0.0055062300000000, 0.0018642900000000, 0.0000000000000000 ] - [ -0.0003594800000000, 0.0000054000000000, 0.0000000000000000 ] - [ 0.0002738700000000, -0.0000692000000000, 0.0000000000000000 ] - [ 0.0001163800000000, -0.0002907500000000, 0.0000000000000000 ] - [ 0.0004986100000000, -0.0003261000000000, 0.0000000000000000 ] - [ -0.0000140700000000, 0.0000085900000000, 0.0000000000000000 ] - [ 0.0002993800000000, -0.0002392500000000, 0.0000000000000000 ] - [ 0.0001589600000000, -0.0002442700000000, 0.0000000000000000 ] - [ 0.0048870500000000, 0.0021762900000000, 0.0000000000000000 ] - [ -0.0007951300000000, 0.0004408900000000, 0.0000000000000000 ] - [ -0.0001607600000000, 0.0003649400000000, 0.0000000000000000 ] - [ -0.0003175000000000, 0.0001428200000000, 0.0000000000000000 ] - [ 0.0000622800000000, 0.0001081800000000, 0.0000000000000000 ] - [ -0.0004480200000000, 0.0004435400000000, 0.0000000000000000 ] - [ -0.0001354600000000, 0.0001952200000000, 0.0000000000000000 ] - [ -0.0002747400000000, 0.0001895700000000, 0.0000000000000000 ] - [ -0.0202244500000000, -0.0000012000000000, 0.0000000000000000 ] - [ 0.0004069000000000, -0.0000256700000000, 0.0000000000000000 ] - [ -0.0001114200000000, 0.0000257100000000, 0.0000000000000000 ] - [ 0.0001141800000000, -0.0000000200000000, 0.0000000000000000 ] - [ -0.0002542900000000, -0.0000000100000000, 0.0000000000000000 ] - [ 0.0003528500000000, -0.0000533900000000, 0.0000000000000000 ] - [ -0.0000452400000000, 0.0000534500000000, 0.0000000000000000 ] - [ 0.0000632000000000, -0.0000000200000000, 0.0000000000000000 ] - [ 0.0003001600000000, 0.0007657400000000, 0.0000000000000000 ] - [ 0.0002994500000000, -0.0002937300000000, 0.0000000000000000 ] - [ 0.0003015400000000, -0.0002938700000000, 0.0000000000000000 ] - [ 0.0003009000000000, 0.0007703300000000, 0.0000000000000000 ] - [ -0.0000163200000000, 0.0001485000000000, 0.0000000000000000 ] - [ -0.0000172100000000, -0.0001245600000000, 0.0000000000000000 ] - [ -0.0000163400000000, -0.0001240900000000, 0.0000000000000000 ] - [ -0.0000171500000000, 0.0001489600000000, 0.0000000000000000 ] - [ 0.0002729000000000, -0.0001185400000000, -0.0014443200000000 ] - [ -0.0003342500000000, -0.0005155800000000, -0.0008404000000000 ] - [ -0.0003524700000000, -0.0003203500000000, -0.0008691100000000 ] - [ -0.0003536900000000, -0.0003782500000000, -0.0008346300000000 ] - [ -0.0005259800000000, -0.0004444700000000, -0.0007714200000000 ] - [ -0.0001545200000000, 0.0001186200000000, -0.0013139700000000 ] - [ -0.0003798700000000, -0.0003514100000000, -0.0008354500000000 ] - [ -0.0003264500000000, -0.0003533500000000, -0.0008665900000000 ] - [ 0.0009889600000000, 0.0005963800000000, -0.0002396200000000 ] - [ 0.0003800200000000, 0.0001999800000000, -0.0008446700000000 ] - [ 0.0003616600000000, 0.0003939500000000, -0.0008164200000000 ] - [ 0.0003607300000000, 0.0003361400000000, -0.0008505800000000 ] - [ 0.0001872300000000, 0.0002693300000000, -0.0009148600000000 ] - [ 0.0005590300000000, 0.0008306000000000, -0.0003734300000000 ] - [ 0.0003341300000000, 0.0003627000000000, -0.0008502700000000 ] - [ 0.0003877900000000, 0.0003609200000000, -0.0008187600000000 ] - [ 0.0000544000000000, -0.0001221600000000, -0.0012369100000000 ] - [ 0.0004348900000000, -0.0004092700000000, -0.0007396900000000 ] - [ 0.0002272700000000, -0.0003514300000000, -0.0010142900000000 ] - [ 0.0004166500000000, -0.0003862000000000, -0.0007576000000000 ] - [ 0.0003181500000000, -0.0002815200000000, -0.0009896800000000 ] - [ 0.0004147400000000, -0.0004077700000000, -0.0007516900000000 ] - [ 0.0002028400000000, -0.0002179300000000, -0.0010997300000000 ] - [ 0.0004030900000000, -0.0003904500000000, -0.0007618300000000 ] - [ -0.0006595200000000, 0.0005893800000000, -0.0004505500000000 ] - [ -0.0002794500000000, 0.0003052000000000, -0.0009455000000000 ] - [ -0.0004872600000000, 0.0003628000000000, -0.0006704300000000 ] - [ -0.0002976500000000, 0.0003280700000000, -0.0009278200000000 ] - [ -0.0003964000000000, 0.0004325600000000, -0.0006959100000000 ] - [ -0.0002994400000000, 0.0003064700000000, -0.0009337200000000 ] - [ -0.0005133300000000, 0.0004965000000000, -0.0005842400000000 ] - [ -0.0003110000000000, 0.0003236500000000, -0.0009237900000000 ] - [ 0.0009889600000000, 0.0005963800000000, 0.0002396200000000 ] - [ 0.0003800200000000, 0.0001999800000000, 0.0008446700000000 ] - [ 0.0003616600000000, 0.0003939500000000, 0.0008164200000000 ] - [ 0.0003607300000000, 0.0003361400000000, 0.0008505800000000 ] - [ 0.0001872300000000, 0.0002693300000000, 0.0009148600000000 ] - [ 0.0005590300000000, 0.0008306000000000, 0.0003734300000000 ] - [ 0.0003341300000000, 0.0003627000000000, 0.0008502700000000 ] - [ 0.0003877900000000, 0.0003609200000000, 0.0008187600000000 ] - [ 0.0002729000000000, -0.0001185400000000, 0.0014443200000000 ] - [ -0.0003342500000000, -0.0005155800000000, 0.0008404000000000 ] - [ -0.0003524700000000, -0.0003203500000000, 0.0008691100000000 ] - [ -0.0003536900000000, -0.0003782500000000, 0.0008346300000000 ] - [ -0.0005259800000000, -0.0004444700000000, 0.0007714200000000 ] - [ -0.0001545200000000, 0.0001186200000000, 0.0013139700000000 ] - [ -0.0003798700000000, -0.0003514100000000, 0.0008354500000000 ] - [ -0.0003264500000000, -0.0003533500000000, 0.0008665900000000 ] - [ -0.0006595200000000, 0.0005893800000000, 0.0004505500000000 ] - [ -0.0002794500000000, 0.0003052000000000, 0.0009455000000000 ] - [ -0.0004872600000000, 0.0003628000000000, 0.0006704300000000 ] - [ -0.0002976500000000, 0.0003280700000000, 0.0009278200000000 ] - [ -0.0003964000000000, 0.0004325600000000, 0.0006959100000000 ] - [ -0.0002994400000000, 0.0003064700000000, 0.0009337200000000 ] - [ -0.0005133300000000, 0.0004965000000000, 0.0005842400000000 ] - [ -0.0003110000000000, 0.0003236500000000, 0.0009237900000000 ] - [ 0.0000544000000000, -0.0001221600000000, 0.0012369100000000 ] - [ 0.0004348900000000, -0.0004092700000000, 0.0007396900000000 ] - [ 0.0002272700000000, -0.0003514300000000, 0.0010142900000000 ] - [ 0.0004166500000000, -0.0003862000000000, 0.0007576000000000 ] - [ 0.0003181500000000, -0.0002815200000000, 0.0009896800000000 ] - [ 0.0004147400000000, -0.0004077700000000, 0.0007516900000000 ] - [ 0.0002028400000000, -0.0002179300000000, 0.0010997300000000 ] - [ 0.0004030900000000, -0.0003904500000000, 0.0007618300000000 ] - [ 0.0005101200000000, -0.0008156700000000, 0.0000773200000000 ] - [ 0.0005094500000000, -0.0008189700000000, -0.0000773400000000 ] - [ -0.0000251900000000, 0.0000222900000000, 0.0000049300000000 ] - [ -0.0000261700000000, 0.0000226700000000, -0.0000045300000000 ] - [ 0.0005101200000000, -0.0008156700000000, -0.0000773200000000 ] - [ 0.0005094500000000, -0.0008189700000000, 0.0000773400000000 ] - [ -0.0000251900000000, 0.0000222900000000, -0.0000049300000000 ] - [ -0.0000261700000000, 0.0000226700000000, 0.0000045300000000 ] - [ -0.0002131600000000, -0.0003350000000000, -0.0003570800000000 ] - [ 0.0002142000000000, 0.0001596100000000, -0.0000012100000000 ] - [ -0.0002170100000000, -0.0003378800000000, 0.0003572400000000 ] - [ 0.0002143800000000, 0.0001604600000000, 0.0000016100000000 ] - [ -0.0002131600000000, -0.0003350000000000, 0.0003570800000000 ] - [ 0.0002142000000000, 0.0001596100000000, 0.0000012100000000 ] - [ -0.0002170100000000, -0.0003378800000000, -0.0003572400000000 ] - [ 0.0002143800000000, 0.0001604600000000, -0.0000016100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0013997600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000135600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000135600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000002100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015756400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000137300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000137300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000003000000000 ] - [ -0.0001387900000000, -0.0001230500000000, -0.0000009600000000 ] - [ 0.0001230500000000, -0.0001387900000000, -0.0000009600000000 ] - [ -0.0001230500000000, 0.0001387900000000, -0.0000009600000000 ] - [ 0.0001387900000000, 0.0001230500000000, -0.0000009600000000 ] - [ 0.0001390900000000, 0.0001229700000000, -0.0000000400000000 ] - [ -0.0001229700000000, 0.0001390900000000, -0.0000000400000000 ] - [ 0.0001229700000000, -0.0001390900000000, -0.0000000400000000 ] - [ -0.0001390900000000, -0.0001229700000000, -0.0000000400000000 ] - [ -0.0002217300000000, -0.0002080200000000, 0.0015327900000000 ] - [ -0.0002174800000000, -0.0002170100000000, 0.0001501900000000 ] - [ -0.0002170100000000, -0.0002163600000000, 0.0003114100000000 ] - [ -0.0002171300000000, -0.0002169600000000, 0.0000727800000000 ] - [ -0.0002178100000000, -0.0002154700000000, -0.0005549400000000 ] - [ -0.0002169600000000, -0.0002169400000000, -0.0001817000000000 ] - [ -0.0002170700000000, -0.0002172300000000, -0.0003204200000000 ] - [ -0.0002170300000000, -0.0002170200000000, -0.0000718700000000 ] - [ 0.0002217300000000, 0.0002080200000000, 0.0015327900000000 ] - [ 0.0002174800000000, 0.0002170100000000, 0.0001501900000000 ] - [ 0.0002170100000000, 0.0002163600000000, 0.0003114100000000 ] - [ 0.0002171300000000, 0.0002169600000000, 0.0000727800000000 ] - [ 0.0002178100000000, 0.0002154700000000, -0.0005549400000000 ] - [ 0.0002169600000000, 0.0002169400000000, -0.0001817000000000 ] - [ 0.0002170700000000, 0.0002172300000000, -0.0003204200000000 ] - [ 0.0002170300000000, 0.0002170200000000, -0.0000718700000000 ] - [ 0.0002080200000000, -0.0002217300000000, 0.0015327900000000 ] - [ 0.0002163600000000, -0.0002170100000000, 0.0003114100000000 ] - [ 0.0002170100000000, -0.0002174800000000, 0.0001501900000000 ] - [ 0.0002169600000000, -0.0002171300000000, 0.0000727800000000 ] - [ 0.0002154700000000, -0.0002178100000000, -0.0005549400000000 ] - [ 0.0002172300000000, -0.0002170700000000, -0.0003204200000000 ] - [ 0.0002169400000000, -0.0002169600000000, -0.0001817000000000 ] - [ 0.0002170200000000, -0.0002170300000000, -0.0000718700000000 ] - [ -0.0002080200000000, 0.0002217300000000, 0.0015327900000000 ] - [ -0.0002163600000000, 0.0002170100000000, 0.0003114100000000 ] - [ -0.0002170100000000, 0.0002174800000000, 0.0001501900000000 ] - [ -0.0002169600000000, 0.0002171300000000, 0.0000727800000000 ] - [ -0.0002154700000000, 0.0002178100000000, -0.0005549400000000 ] - [ -0.0002172300000000, 0.0002170700000000, -0.0003204200000000 ] - [ -0.0002169400000000, 0.0002169600000000, -0.0001817000000000 ] - [ -0.0002170200000000, 0.0002170300000000, -0.0000718700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0113219800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001491500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001491500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000438300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017404800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001729600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001729600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000445400000000 ] - [ 0.0000006800000000, 0.0000015200000000, -0.0001406800000000 ] - [ -0.0000015200000000, 0.0000006800000000, -0.0001406800000000 ] - [ 0.0000015200000000, -0.0000006800000000, -0.0001406800000000 ] - [ -0.0000006800000000, -0.0000015200000000, -0.0001406800000000 ] - [ -0.0000002000000000, -0.0000001800000000, 0.0001704500000000 ] - [ 0.0000001800000000, -0.0000002000000000, 0.0001704500000000 ] - [ -0.0000001800000000, 0.0000002000000000, 0.0001704500000000 ] - [ 0.0000002000000000, 0.0000001800000000, 0.0001704500000000 ] - [ -0.0007907800000000, -0.0004090700000000, -0.0005351800000000 ] - [ -0.0003395600000000, -0.0002966200000000, -0.0009916800000000 ] - [ -0.0003633500000000, -0.0003649800000000, -0.0008357800000000 ] - [ -0.0003459300000000, -0.0003514900000000, -0.0008643900000000 ] - [ -0.0003273500000000, -0.0004310600000000, -0.0008803600000000 ] - [ -0.0004254900000000, -0.0006846400000000, -0.0005000600000000 ] - [ -0.0003505500000000, -0.0003520100000000, -0.0008486900000000 ] - [ -0.0003699400000000, -0.0003620200000000, -0.0008199300000000 ] - [ 0.0007907800000000, 0.0004090700000000, -0.0005351800000000 ] - [ 0.0003395600000000, 0.0002966200000000, -0.0009916800000000 ] - [ 0.0003633500000000, 0.0003649800000000, -0.0008357800000000 ] - [ 0.0003459300000000, 0.0003514900000000, -0.0008643900000000 ] - [ 0.0003273500000000, 0.0004310600000000, -0.0008803600000000 ] - [ 0.0004254900000000, 0.0006846400000000, -0.0005000600000000 ] - [ 0.0003505500000000, 0.0003520100000000, -0.0008486900000000 ] - [ 0.0003699400000000, 0.0003620200000000, -0.0008199300000000 ] - [ 0.0004090700000000, -0.0007907800000000, -0.0005351800000000 ] - [ 0.0003649800000000, -0.0003633500000000, -0.0008357800000000 ] - [ 0.0002966200000000, -0.0003395600000000, -0.0009916800000000 ] - [ 0.0003514900000000, -0.0003459300000000, -0.0008643900000000 ] - [ 0.0004310600000000, -0.0003273500000000, -0.0008803600000000 ] - [ 0.0003520100000000, -0.0003505500000000, -0.0008486900000000 ] - [ 0.0006846400000000, -0.0004254900000000, -0.0005000600000000 ] - [ 0.0003620200000000, -0.0003699400000000, -0.0008199300000000 ] - [ -0.0004090700000000, 0.0007907800000000, -0.0005351800000000 ] - [ -0.0003649800000000, 0.0003633500000000, -0.0008357800000000 ] - [ -0.0002966200000000, 0.0003395600000000, -0.0009916800000000 ] - [ -0.0003514900000000, 0.0003459300000000, -0.0008643900000000 ] - [ -0.0004310600000000, 0.0003273500000000, -0.0008803600000000 ] - [ -0.0003520100000000, 0.0003505500000000, -0.0008486900000000 ] - [ -0.0006846400000000, 0.0004254900000000, -0.0005000600000000 ] - [ -0.0003620200000000, 0.0003699400000000, -0.0008199300000000 ] - [ -0.0000774400000000, 0.0003037200000000, 0.0011516700000000 ] - [ 0.0003744100000000, 0.0004162700000000, 0.0006947700000000 ] - [ 0.0003508900000000, 0.0003492000000000, 0.0008496500000000 ] - [ 0.0003682200000000, 0.0003626500000000, 0.0008211800000000 ] - [ 0.0003883400000000, 0.0002830700000000, 0.0008040800000000 ] - [ 0.0002893300000000, 0.0000298700000000, 0.0011851200000000 ] - [ 0.0003638400000000, 0.0003623400000000, 0.0008365300000000 ] - [ 0.0003443700000000, 0.0003522600000000, 0.0008654300000000 ] - [ 0.0000774400000000, -0.0003037200000000, 0.0011516700000000 ] - [ -0.0003744100000000, -0.0004162700000000, 0.0006947700000000 ] - [ -0.0003508900000000, -0.0003492000000000, 0.0008496500000000 ] - [ -0.0003682200000000, -0.0003626500000000, 0.0008211800000000 ] - [ -0.0003883400000000, -0.0002830700000000, 0.0008040800000000 ] - [ -0.0002893300000000, -0.0000298700000000, 0.0011851200000000 ] - [ -0.0003638400000000, -0.0003623400000000, 0.0008365300000000 ] - [ -0.0003443700000000, -0.0003522600000000, 0.0008654300000000 ] - [ -0.0003037200000000, -0.0000774400000000, 0.0011516700000000 ] - [ -0.0003492000000000, 0.0003508900000000, 0.0008496500000000 ] - [ -0.0004162700000000, 0.0003744100000000, 0.0006947700000000 ] - [ -0.0003626500000000, 0.0003682200000000, 0.0008211800000000 ] - [ -0.0002830700000000, 0.0003883400000000, 0.0008040800000000 ] - [ -0.0003623400000000, 0.0003638400000000, 0.0008365300000000 ] - [ -0.0000298700000000, 0.0002893300000000, 0.0011851200000000 ] - [ -0.0003522600000000, 0.0003443700000000, 0.0008654300000000 ] - [ 0.0003037200000000, 0.0000774400000000, 0.0011516700000000 ] - [ 0.0003492000000000, -0.0003508900000000, 0.0008496500000000 ] - [ 0.0004162700000000, -0.0003744100000000, 0.0006947700000000 ] - [ 0.0003626500000000, -0.0003682200000000, 0.0008211800000000 ] - [ 0.0002830700000000, -0.0003883400000000, 0.0008040800000000 ] - [ 0.0003623400000000, -0.0003638400000000, 0.0008365300000000 ] - [ 0.0000298700000000, -0.0002893300000000, 0.0011851200000000 ] - [ 0.0003522600000000, -0.0003443700000000, 0.0008654300000000 ] - [ 0.0007727100000000, -0.0005009100000000, -0.0001345200000000 ] - [ -0.0007727100000000, 0.0005009100000000, -0.0001345200000000 ] - [ 0.0000470500000000, 0.0000002200000000, -0.0000014400000000 ] - [ -0.0000470500000000, -0.0000002200000000, -0.0000014400000000 ] - [ -0.0007756600000000, 0.0005007200000000, -0.0001359800000000 ] - [ 0.0007756600000000, -0.0005007200000000, -0.0001359800000000 ] - [ -0.0000471700000000, -0.0000002100000000, -0.0000017600000000 ] - [ 0.0000471700000000, 0.0000002100000000, -0.0000017600000000 ] - [ 0.0005009100000000, 0.0007727100000000, -0.0001345200000000 ] - [ -0.0000002200000000, 0.0000470500000000, -0.0000014400000000 ] - [ -0.0005009100000000, -0.0007727100000000, -0.0001345200000000 ] - [ 0.0000002200000000, -0.0000470500000000, -0.0000014400000000 ] - [ -0.0005007200000000, -0.0007756600000000, -0.0001359800000000 ] - [ 0.0000002100000000, -0.0000471700000000, -0.0000017600000000 ] - [ 0.0005007200000000, 0.0007756600000000, -0.0001359800000000 ] - [ -0.0000002100000000, 0.0000471700000000, -0.0000017600000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000087300000000, 0.0000650100000000, 0.0002140100000000 ] - [ -0.0000303200000000, 0.0000314800000000, 0.0000532400000000 ] - [ 0.0000097600000000, -0.0000500100000000, 0.0000108500000000 ] - [ -0.0000111800000000, -0.0000297500000000, 0.0000124100000000 ] - [ 0.0001031100000000, 0.0001321400000000, -0.0004770200000000 ] - [ -0.0003321500000000, 0.0001309400000000, -0.0001728100000000 ] - [ 0.0000199900000000, -0.0000842300000000, -0.0000095000000000 ] - [ -0.0000117900000000, -0.0000474000000000, -0.0000130600000000 ] - [ 0.0000540400000000, 0.0000049700000000, 0.0001654900000000 ] - [ -0.0000461800000000, 0.0000118300000000, 0.0000094400000000 ] - [ 0.0000839100000000, -0.0000125400000000, 0.0001049600000000 ] - [ -0.0000654600000000, -0.0000138900000000, 0.0000141300000000 ] - [ 0.0002106900000000, -0.0003732300000000, -0.0004679200000000 ] - [ -0.0000781100000000, 0.0000204700000000, -0.0000082900000000 ] - [ 0.0003560900000000, -0.0002005600000000, -0.0003252600000000 ] - [ -0.0001136400000000, -0.0000140600000000, -0.0000158700000000 ] - [ -0.0003152000000000, -0.0000741800000000, 0.0000089400000000 ] - [ -0.0001157200000000, -0.0001441900000000, -0.0000394100000000 ] - [ -0.0003030800000000, -0.0003191600000000, 0.0000307700000000 ] - [ -0.0001735700000000, -0.0002334200000000, -0.0000194600000000 ] - [ -0.0001801900000000, -0.0002047400000000, -0.0000169900000000 ] - [ -0.0008464700000000, -0.0005296600000000, 0.0004890200000000 ] - [ -0.0002608500000000, -0.0002646100000000, -0.0000370000000000 ] - [ -0.0002169200000000, -0.0002031300000000, 0.0000180000000000 ] - [ 0.0014733800000000, 0.0014942600000000, -0.0017500700000000 ] - [ 0.0001599400000000, 0.0002155000000000, -0.0000109400000000 ] - [ 0.0002329100000000, 0.0002635200000000, -0.0000103400000000 ] - [ 0.0001712300000000, 0.0001831400000000, -0.0000306000000000 ] - [ 0.0003967600000000, 0.0003535900000000, 0.0000548300000000 ] - [ 0.0001445500000000, 0.0002334000000000, 0.0000120800000000 ] - [ 0.0003405300000000, 0.0001365400000000, 0.0000070100000000 ] - [ 0.0001414000000000, 0.0001651500000000, 0.0000275300000000 ] - [ 0.0000206300000000, -0.0002306200000000, 0.0000257100000000 ] - [ 0.0025772200000000, -0.0006990500000000, 0.0014787600000000 ] - [ 0.0001994000000000, -0.0002265100000000, 0.0000001500000000 ] - [ 0.0002491100000000, -0.0002480400000000, -0.0000237000000000 ] - [ 0.0001745900000000, -0.0001870500000000, -0.0000254400000000 ] - [ -0.0000526000000000, 0.0004335200000000, 0.0005125400000000 ] - [ 0.0001993600000000, -0.0002271700000000, -0.0000011000000000 ] - [ 0.0002092000000000, -0.0003427200000000, 0.0000214700000000 ] - [ 0.0001863500000000, 0.0001390300000000, -0.0004915500000000 ] - [ -0.0002923000000000, 0.0002592000000000, -0.0000039000000000 ] - [ -0.0001563600000000, 0.0000866000000000, 0.0000025000000000 ] - [ -0.0002529600000000, 0.0002060800000000, -0.0000053600000000 ] - [ 0.0003185100000000, 0.0002999600000000, 0.0002394000000000 ] - [ -0.0003218200000000, 0.0002539800000000, 0.0000054000000000 ] - [ -0.0001457400000000, 0.0001750600000000, 0.0000000800000000 ] - [ -0.0002579600000000, 0.0002109300000000, 0.0000060500000000 ] - [ 0.0006353800000000, -0.0002361400000000, -0.0004395400000000 ] - [ 0.0000249900000000, -0.0000055500000000, 0.0000183400000000 ] - [ 0.0000044800000000, 0.0000526000000000, -0.0000064100000000 ] - [ 0.0000035600000000, 0.0000291000000000, 0.0000112400000000 ] - [ -0.0001703700000000, -0.0000760100000000, 0.0000316000000000 ] - [ 0.0002043100000000, -0.0001396900000000, -0.0000696300000000 ] - [ -0.0000229800000000, 0.0000511600000000, 0.0000067700000000 ] - [ 0.0000306500000000, 0.0000334200000000, -0.0000129400000000 ] - [ -0.0001311000000000, -0.0001570800000000, 0.0000606800000000 ] - [ 0.0000599900000000, -0.0000211900000000, 0.0000056100000000 ] - [ -0.0003056900000000, 0.0002370600000000, -0.0000517900000000 ] - [ 0.0000787000000000, 0.0000371300000000, -0.0000080900000000 ] - [ -0.0001559200000000, 0.0004751200000000, -0.0003278000000000 ] - [ 0.0000464100000000, 0.0000037500000000, -0.0000049700000000 ] - [ -0.0000401600000000, -0.0000884300000000, -0.0000740700000000 ] - [ 0.0000584600000000, 0.0000057900000000, 0.0000052900000000 ] - [ -0.0466201800000000, -0.0337358900000000, 0.0422247000000000 ] - [ -0.0003544500000000, -0.0003570800000000, -0.0008590000000000 ] - [ -0.0003806000000000, -0.0003572600000000, -0.0008276300000000 ] - [ -0.0003384000000000, -0.0003424300000000, -0.0008755200000000 ] - [ -0.0002839200000000, -0.0003167000000000, -0.0008656900000000 ] - [ -0.0003304100000000, -0.0003246500000000, -0.0008851700000000 ] - [ -0.0003423500000000, -0.0003249500000000, -0.0008741200000000 ] - [ -0.0003382700000000, -0.0003420500000000, -0.0008718100000000 ] - [ 0.0004026200000000, 0.0003746500000000, -0.0007959300000000 ] - [ 0.0007678100000000, 0.0009173900000000, -0.0022965400000000 ] - [ 0.0003795700000000, 0.0003810700000000, -0.0008033300000000 ] - [ 0.0003795800000000, 0.0003743700000000, -0.0008153700000000 ] - [ 0.0003515200000000, 0.0003478000000000, -0.0008429300000000 ] - [ 0.0001418500000000, 0.0000925200000000, -0.0011943100000000 ] - [ 0.0003694200000000, 0.0003698200000000, -0.0008194900000000 ] - [ 0.0003410800000000, 0.0003476500000000, -0.0008566200000000 ] - [ 0.0004062600000000, -0.0004530700000000, -0.0007637200000000 ] - [ 0.0003834400000000, -0.0004051300000000, -0.0007933100000000 ] - [ 0.0004067100000000, -0.0003196300000000, -0.0008383700000000 ] - [ 0.0003835400000000, -0.0003802500000000, -0.0008027300000000 ] - [ 0.0002871000000000, -0.0003068100000000, -0.0009141800000000 ] - [ 0.0003624400000000, -0.0003273600000000, -0.0008646500000000 ] - [ 0.0002869000000000, -0.0003293600000000, -0.0008997400000000 ] - [ 0.0003627000000000, -0.0003482100000000, -0.0008401500000000 ] - [ -0.0003283900000000, 0.0004538100000000, -0.0007909400000000 ] - [ -0.0003286500000000, 0.0003196800000000, -0.0008831000000000 ] - [ -0.0003815300000000, 0.0004054200000000, -0.0007931100000000 ] - [ -0.0003815300000000, 0.0003801700000000, -0.0008198400000000 ] - [ -0.0003372100000000, 0.0003067000000000, -0.0008709600000000 ] - [ -0.0003371200000000, 0.0003291900000000, -0.0008779800000000 ] - [ -0.0003152300000000, 0.0003274000000000, -0.0008866000000000 ] - [ -0.0003153800000000, 0.0003480300000000, -0.0008842900000000 ] - [ 0.0004032200000000, 0.0003780400000000, 0.0007945400000000 ] - [ 0.0003978000000000, 0.0004335200000000, 0.0008290700000000 ] - [ 0.0003742100000000, 0.0003760700000000, 0.0008128000000000 ] - [ 0.0003783000000000, 0.0003777100000000, 0.0008158500000000 ] - [ 0.0003677000000000, 0.0003459400000000, 0.0008399800000000 ] - [ 0.0008622000000000, 0.0098799200000000, -0.0100950500000000 ] - [ 0.0003748900000000, 0.0003759200000000, 0.0008095200000000 ] - [ 0.0003487500000000, 0.0003458600000000, 0.0008494900000000 ] - [ -0.0006407900000000, -0.0005939300000000, 0.0004765000000000 ] - [ -0.0003521700000000, -0.0003666000000000, 0.0008464900000000 ] - [ -0.0003756400000000, -0.0003666100000000, 0.0008296100000000 ] - [ -0.0003443100000000, -0.0003465800000000, 0.0008655700000000 ] - [ -0.0023221900000000, -0.0018774900000000, 0.0023411000000000 ] - [ -0.0003295300000000, -0.0003235000000000, 0.0008886800000000 ] - [ -0.0003487800000000, -0.0003238500000000, 0.0008681100000000 ] - [ -0.0003335800000000, -0.0003380900000000, 0.0008809700000000 ] - [ -0.0003619900000000, 0.0004276800000000, 0.0007760600000000 ] - [ -0.0003616300000000, 0.0003450400000000, 0.0008510300000000 ] - [ -0.0003887000000000, 0.0003965500000000, 0.0007988300000000 ] - [ -0.0003887000000000, 0.0003697800000000, 0.0008265600000000 ] - [ -0.0003302100000000, 0.0003081100000000, 0.0008760100000000 ] - [ -0.0003305100000000, 0.0003234700000000, 0.0008902500000000 ] - [ -0.0003048900000000, 0.0003325500000000, 0.0008939100000000 ] - [ -0.0003052700000000, 0.0003675000000000, 0.0008721300000000 ] - [ 0.0004052700000000, -0.0004273000000000, 0.0007726800000000 ] - [ 0.0003777100000000, -0.0003964300000000, 0.0008087200000000 ] - [ 0.0004057000000000, -0.0003453700000000, 0.0008036700000000 ] - [ 0.0003778900000000, -0.0003699000000000, 0.0008197200000000 ] - [ 0.0002682600000000, -0.0003079200000000, 0.0009183500000000 ] - [ 0.0003754200000000, -0.0003324200000000, 0.0008416000000000 ] - [ 0.0002681100000000, -0.0003233200000000, 0.0009201800000000 ] - [ 0.0003756900000000, -0.0003677800000000, 0.0008018600000000 ] - [ 0.0000866700000000, 0.0001987100000000, -0.0001316600000000 ] - [ 0.0000984000000000, -0.0001028700000000, 0.0000025100000000 ] - [ -0.0000861800000000, 0.0000814300000000, 0.0000025300000000 ] - [ 0.0000158600000000, -0.0000023500000000, 0.0000033400000000 ] - [ 0.0427370800000000, 0.0236321500000000, -0.0299852900000000 ] - [ 0.0001560400000000, -0.0001220700000000, 0.0000072900000000 ] - [ -0.0001033700000000, 0.0001000600000000, 0.0000058200000000 ] - [ 0.0000358500000000, 0.0000105800000000, -0.0000026500000000 ] - [ -0.0000604100000000, -0.0000618300000000, 0.0000442100000000 ] - [ 0.0000914000000000, 0.0000820300000000, -0.0000639000000000 ] - [ 0.0001044000000000, 0.0001169300000000, -0.0001215600000000 ] - [ -0.0000165700000000, 0.0000029000000000, -0.0000019200000000 ] - [ -0.0001197000000000, -0.0001407800000000, -0.0000653000000000 ] - [ 0.0002132700000000, 0.0001700300000000, 0.0000818100000000 ] - [ 0.0001541700000000, 0.0002261400000000, 0.0001379200000000 ] - [ 0.0000704600000000, -0.0000199400000000, 0.0000310800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000079600000000, -0.0000641300000000, -0.0002121600000000 ] - [ 0.0000290300000000, -0.0000315100000000, -0.0000534600000000 ] - [ -0.0000097400000000, 0.0000492400000000, -0.0000109000000000 ] - [ 0.0000108800000000, 0.0000296800000000, -0.0000122500000000 ] - [ -0.0000837800000000, -0.0001333100000000, 0.0004785100000000 ] - [ 0.0003213800000000, -0.0001288200000000, 0.0001719700000000 ] - [ -0.0000196300000000, 0.0000821500000000, 0.0000095400000000 ] - [ 0.0000113200000000, 0.0000467700000000, 0.0000131700000000 ] - [ -0.0000532000000000, -0.0000056800000000, -0.0001652400000000 ] - [ 0.0000450800000000, -0.0000115300000000, -0.0000094400000000 ] - [ -0.0000820400000000, 0.0000132500000000, -0.0001046200000000 ] - [ 0.0000636200000000, 0.0000137600000000, -0.0000140900000000 ] - [ -0.0002080900000000, 0.0003633100000000, 0.0004678100000000 ] - [ 0.0000763600000000, -0.0000200000000000, 0.0000084300000000 ] - [ -0.0003477000000000, 0.0002062400000000, 0.0003269500000000 ] - [ 0.0001098300000000, 0.0000140000000000, 0.0000157100000000 ] - [ -0.0001201800000000, -0.0003574900000000, -0.0000083000000000 ] - [ -0.0003213000000000, -0.0002941000000000, 0.0000355700000000 ] - [ -0.0001325800000000, -0.0001166900000000, -0.0000292100000000 ] - [ -0.0002605600000000, -0.0001995900000000, 0.0000190100000000 ] - [ -0.0002542500000000, -0.0002282200000000, 0.0000162900000000 ] - [ 0.0004089600000000, 0.0000891800000000, -0.0004818600000000 ] - [ -0.0001744700000000, -0.0001705900000000, 0.0000353800000000 ] - [ -0.0002168800000000, -0.0002301400000000, -0.0000178500000000 ] - [ -0.0010172900000000, -0.0010279400000000, 0.0017121200000000 ] - [ 0.0002717800000000, 0.0002191700000000, 0.0000106200000000 ] - [ 0.0002020000000000, 0.0001704500000000, 0.0000101700000000 ] - [ 0.0002615400000000, 0.0002500400000000, 0.0000299900000000 ] - [ 0.0000401400000000, 0.0000814400000000, -0.0000582100000000 ] - [ 0.0002875200000000, 0.0002009100000000, -0.0000119600000000 ] - [ 0.0000942600000000, 0.0002967400000000, -0.0000070400000000 ] - [ 0.0002916100000000, 0.0002682700000000, -0.0000271900000000 ] - [ 0.0004093400000000, -0.0002034800000000, -0.0000244200000000 ] - [ -0.0021916800000000, 0.0002833800000000, -0.0015364900000000 ] - [ 0.0002340100000000, -0.0002075800000000, -0.0000001900000000 ] - [ 0.0001852400000000, -0.0001867100000000, 0.0000234500000000 ] - [ 0.0002573600000000, -0.0002465300000000, 0.0000241900000000 ] - [ 0.0004874000000000, -0.0008620900000000, -0.0005077400000000 ] - [ 0.0002339400000000, -0.0002069100000000, 0.0000008400000000 ] - [ 0.0002251200000000, -0.0000920500000000, -0.0000213400000000 ] - [ -0.0006093900000000, 0.0002987200000000, 0.0004886300000000 ] - [ -0.0001442900000000, 0.0001751600000000, 0.0000038200000000 ] - [ -0.0002760400000000, 0.0003457300000000, -0.0000022000000000 ] - [ -0.0001823400000000, 0.0002281100000000, 0.0000052400000000 ] - [ -0.0007401500000000, 0.0001303600000000, -0.0002268400000000 ] - [ -0.0001143600000000, 0.0001802400000000, -0.0000053200000000 ] - [ -0.0002868200000000, 0.0002582500000000, -0.0000005700000000 ] - [ -0.0001773000000000, 0.0002234800000000, -0.0000062100000000 ] - [ -0.0006263000000000, 0.0002310400000000, 0.0004286800000000 ] - [ -0.0000208700000000, 0.0000058100000000, -0.0000165200000000 ] - [ -0.0000047600000000, -0.0000514800000000, 0.0000060400000000 ] - [ -0.0000034700000000, -0.0000289500000000, -0.0000110600000000 ] - [ 0.0001684500000000, 0.0000749900000000, -0.0000293300000000 ] - [ -0.0002002100000000, 0.0001388900000000, 0.0000665900000000 ] - [ 0.0000226700000000, -0.0000501400000000, -0.0000064000000000 ] - [ -0.0000306200000000, -0.0000333300000000, 0.0000127500000000 ] - [ 0.0001288800000000, 0.0001584400000000, -0.0000589700000000 ] - [ -0.0000589500000000, 0.0000209600000000, -0.0000055500000000 ] - [ 0.0002993700000000, -0.0002404800000000, 0.0000534400000000 ] - [ -0.0000767700000000, -0.0000364800000000, 0.0000076700000000 ] - [ 0.0001545900000000, -0.0004740700000000, 0.0003270300000000 ] - [ -0.0000456500000000, -0.0000037300000000, 0.0000049000000000 ] - [ 0.0000380300000000, 0.0000868300000000, 0.0000740300000000 ] - [ -0.0000568400000000, -0.0000055600000000, -0.0000049200000000 ] - [ 0.0459713400000000, 0.0337378200000000, -0.0448233200000000 ] - [ -0.0003594600000000, -0.0003567200000000, -0.0008274900000000 ] - [ -0.0003340100000000, -0.0003569200000000, -0.0008575900000000 ] - [ -0.0003755800000000, -0.0003714800000000, -0.0008107200000000 ] - [ -0.0004313200000000, -0.0003983400000000, -0.0008184300000000 ] - [ -0.0003833000000000, -0.0003889000000000, -0.0008012400000000 ] - [ -0.0003721700000000, -0.0003892000000000, -0.0008111900000000 ] - [ -0.0003757000000000, -0.0003718500000000, -0.0008142200000000 ] - [ 0.0003123400000000, 0.0003399100000000, -0.0008885200000000 ] - [ -0.0000529900000000, -0.0002126300000000, 0.0006292900000000 ] - [ 0.0003351200000000, 0.0003337500000000, -0.0008812300000000 ] - [ 0.0003343300000000, 0.0003396700000000, -0.0008703400000000 ] - [ 0.0003626900000000, 0.0003665000000000, -0.0008421100000000 ] - [ 0.0005715100000000, 0.0006206600000000, -0.0004932300000000 ] - [ 0.0003449100000000, 0.0003446400000000, -0.0008655100000000 ] - [ 0.0003728000000000, 0.0003663600000000, -0.0008291700000000 ] - [ 0.0003073500000000, -0.0002618900000000, -0.0009216300000000 ] - [ 0.0003310700000000, -0.0003089600000000, -0.0008919700000000 ] - [ 0.0003077700000000, -0.0003932800000000, -0.0008478800000000 ] - [ 0.0003311900000000, -0.0003343300000000, -0.0008816200000000 ] - [ 0.0004264700000000, -0.0004071600000000, -0.0007716700000000 ] - [ 0.0003517700000000, -0.0003867700000000, -0.0008208700000000 ] - [ 0.0004262500000000, -0.0003845800000000, -0.0007864400000000 ] - [ 0.0003520300000000, -0.0003664100000000, -0.0008443900000000 ] - [ -0.0003845000000000, 0.0002626300000000, -0.0008939500000000 ] - [ -0.0003848200000000, 0.0003934400000000, -0.0008041400000000 ] - [ -0.0003329800000000, 0.0003093200000000, -0.0008918400000000 ] - [ -0.0003329400000000, 0.0003343000000000, -0.0008654200000000 ] - [ -0.0003769400000000, 0.0004070600000000, -0.0008146100000000 ] - [ -0.0003769100000000, 0.0003845100000000, -0.0008082600000000 ] - [ -0.0003988700000000, 0.0003868700000000, -0.0007989500000000 ] - [ -0.0003990100000000, 0.0003662800000000, -0.0008011900000000 ] - [ 0.0003117500000000, 0.0003366500000000, 0.0008899000000000 ] - [ 0.0003151200000000, 0.0002802500000000, 0.0008581200000000 ] - [ 0.0003402900000000, 0.0003385900000000, 0.0008720800000000 ] - [ 0.0003355900000000, 0.0003363400000000, 0.0008699200000000 ] - [ 0.0003471800000000, 0.0003682900000000, 0.0008449400000000 ] - [ -0.0001073400000000, -0.0091700800000000, 0.0117657100000000 ] - [ 0.0003396900000000, 0.0003387800000000, 0.0008751200000000 ] - [ 0.0003651800000000, 0.0003682400000000, 0.0008362400000000 ] - [ -0.0000756100000000, -0.0001215200000000, 0.0012067900000000 ] - [ -0.0003617900000000, -0.0003475700000000, 0.0008394400000000 ] - [ -0.0003389400000000, -0.0003475900000000, 0.0008556400000000 ] - [ -0.0003698800000000, -0.0003675200000000, 0.0008203200000000 ] - [ 0.0016118100000000, 0.0011785600000000, -0.0006583200000000 ] - [ -0.0003840400000000, -0.0003899600000000, 0.0007979800000000 ] - [ -0.0003659000000000, -0.0003903200000000, 0.0008170800000000 ] - [ -0.0003803100000000, -0.0003757200000000, 0.0008053300000000 ] - [ -0.0003524000000000, 0.0002874900000000, 0.0009085600000000 ] - [ -0.0003521000000000, 0.0003683200000000, 0.0008356800000000 ] - [ -0.0003257600000000, 0.0003179000000000, 0.0008864200000000 ] - [ -0.0003257400000000, 0.0003445700000000, 0.0008589100000000 ] - [ -0.0003832200000000, 0.0004061600000000, 0.0008098100000000 ] - [ -0.0003835500000000, 0.0003901800000000, 0.0007962300000000 ] - [ -0.0004089100000000, 0.0003819300000000, 0.0007917100000000 ] - [ -0.0004092600000000, 0.0003469300000000, 0.0008130900000000 ] - [ 0.0003085000000000, -0.0002871000000000, 0.0009128700000000 ] - [ 0.0003365700000000, -0.0003177200000000, 0.0008768000000000 ] - [ 0.0003088900000000, -0.0003685300000000, 0.0008813600000000 ] - [ 0.0003367600000000, -0.0003446500000000, 0.0008649900000000 ] - [ 0.0004447200000000, -0.0004059600000000, 0.0007678200000000 ] - [ 0.0003390700000000, -0.0003817200000000, 0.0008436300000000 ] - [ 0.0004445400000000, -0.0003899300000000, 0.0007670200000000 ] - [ 0.0003393300000000, -0.0003471500000000, 0.0008820100000000 ] - [ -0.0000890100000000, -0.0001947900000000, 0.0001337800000000 ] - [ -0.0000966900000000, 0.0001002000000000, -0.0000018500000000 ] - [ 0.0000854700000000, -0.0000799800000000, -0.0000019400000000 ] - [ -0.0000152900000000, 0.0000022800000000, -0.0000019100000000 ] - [ -0.0428487000000000, -0.0243933200000000, 0.0309800600000000 ] - [ -0.0001518800000000, 0.0001181700000000, -0.0000076000000000 ] - [ 0.0001022000000000, -0.0000981500000000, -0.0000053200000000 ] - [ -0.0000349500000000, -0.0000102700000000, 0.0000021600000000 ] - [ 0.0000599800000000, 0.0000600700000000, -0.0000437900000000 ] - [ -0.0000895300000000, -0.0000809800000000, 0.0000639900000000 ] - [ -0.0001039200000000, -0.0001146400000000, 0.0001196900000000 ] - [ 0.0000158400000000, -0.0000024300000000, 0.0000026000000000 ] - [ 0.0001172100000000, 0.0001382600000000, 0.0000649800000000 ] - [ -0.0002095100000000, -0.0001661900000000, -0.0000814800000000 ] - [ -0.0001517400000000, -0.0002236500000000, -0.0001369400000000 ] - [ -0.0000703800000000, 0.0000193700000000, -0.0000305100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000399200000000, -0.0001132000000000, -0.0001912800000000 ] - [ -0.0000134800000000, -0.0000907900000000, -0.0001349100000000 ] - [ 0.0000026500000000, 0.0000898500000000, -0.0000142600000000 ] - [ 0.0000000500000000, 0.0000757900000000, -0.0000130900000000 ] - [ 0.0005090200000000, -0.0005326800000000, 0.0005891900000000 ] - [ 0.0007728400000000, -0.0003994400000000, 0.0003804600000000 ] - [ -0.0000077700000000, 0.0001585200000000, 0.0000143600000000 ] - [ -0.0000059700000000, 0.0001295700000000, 0.0000136400000000 ] - [ -0.0000907900000000, -0.0000134800000000, -0.0001349100000000 ] - [ 0.0000757900000000, 0.0000000500000000, -0.0000130900000000 ] - [ -0.0001132000000000, 0.0000399200000000, -0.0001912800000000 ] - [ 0.0000898500000000, 0.0000026500000000, -0.0000142600000000 ] - [ -0.0003994400000000, 0.0007728400000000, 0.0003804600000000 ] - [ 0.0001295700000000, -0.0000059700000000, 0.0000136400000000 ] - [ -0.0005326800000000, 0.0005090200000000, 0.0005891900000000 ] - [ 0.0001585200000000, -0.0000077700000000, 0.0000143600000000 ] - [ -0.0001224400000000, -0.0003490900000000, 0.0000173200000000 ] - [ -0.0001250200000000, -0.0001250200000000, 0.0003000200000000 ] - [ -0.0000707400000000, -0.0000707400000000, -0.0000467900000000 ] - [ -0.0003490900000000, -0.0001224400000000, 0.0000173200000000 ] - [ -0.0002202800000000, -0.0002476500000000, -0.0000151900000000 ] - [ 0.0003780000000000, 0.0003780000000000, -0.0008517200000000 ] - [ -0.0001303800000000, -0.0001303800000000, 0.0000519400000000 ] - [ -0.0002476500000000, -0.0002202800000000, -0.0000151900000000 ] - [ -0.0012355100000000, -0.0012355100000000, 0.0013316100000000 ] - [ 0.0002197600000000, 0.0001844700000000, 0.0000305200000000 ] - [ 0.0001844700000000, 0.0002197600000000, 0.0000305200000000 ] - [ 0.0002978500000000, 0.0002978500000000, 0.0000698600000000 ] - [ 0.0001460800000000, 0.0001460800000000, 0.0001368100000000 ] - [ 0.0003163000000000, 0.0001048200000000, -0.0000267600000000 ] - [ 0.0001048200000000, 0.0003163000000000, -0.0000267600000000 ] - [ 0.0003273000000000, 0.0003273000000000, -0.0000646900000000 ] - [ 0.0004592000000000, -0.0002636000000000, -0.0000127900000000 ] - [ 0.0009315000000000, -0.0008955500000000, 0.0010551400000000 ] - [ 0.0002475400000000, -0.0001817200000000, 0.0000097000000000 ] - [ 0.0001548500000000, -0.0001036500000000, 0.0000369200000000 ] - [ 0.0003212700000000, -0.0002951800000000, 0.0000123300000000 ] - [ -0.0000156300000000, -0.0010487700000000, -0.0004022000000000 ] - [ 0.0002448900000000, -0.0001787200000000, -0.0000099500000000 ] - [ 0.0001801400000000, -0.0000249900000000, -0.0000372000000000 ] - [ -0.0008955500000000, 0.0009315000000000, 0.0010551400000000 ] - [ -0.0001036500000000, 0.0001548500000000, 0.0000369200000000 ] - [ -0.0002636000000000, 0.0004592000000000, -0.0000127900000000 ] - [ -0.0001817200000000, 0.0002475400000000, 0.0000097000000000 ] - [ -0.0010487700000000, -0.0000156300000000, -0.0004022000000000 ] - [ -0.0000249900000000, 0.0001801400000000, -0.0000372000000000 ] - [ -0.0002951800000000, 0.0003212700000000, 0.0000123300000000 ] - [ -0.0001787200000000, 0.0002448900000000, -0.0000099500000000 ] - [ -0.0005970600000000, 0.0003921200000000, 0.0003085500000000 ] - [ 0.0000003400000000, 0.0001707600000000, -0.0001475100000000 ] - [ -0.0000261700000000, -0.0001029600000000, 0.0000072500000000 ] - [ 0.0000077500000000, -0.0000851000000000, -0.0000214900000000 ] - [ 0.0000698200000000, 0.0001473000000000, -0.0000403200000000 ] - [ -0.0004693600000000, 0.0002583500000000, 0.0003417500000000 ] - [ 0.0000072600000000, -0.0000912500000000, -0.0000063500000000 ] - [ -0.0000238800000000, -0.0000811200000000, 0.0000226700000000 ] - [ 0.0001707600000000, 0.0000003400000000, -0.0001475100000000 ] - [ -0.0000851000000000, 0.0000077500000000, -0.0000214900000000 ] - [ 0.0003921200000000, -0.0005970600000000, 0.0003085500000000 ] - [ -0.0001029600000000, -0.0000261700000000, 0.0000072500000000 ] - [ 0.0002583500000000, -0.0004693600000000, 0.0003417500000000 ] - [ -0.0000811200000000, -0.0000238800000000, 0.0000226700000000 ] - [ 0.0001473000000000, 0.0000698200000000, -0.0000403200000000 ] - [ -0.0000912500000000, 0.0000072600000000, -0.0000063500000000 ] - [ 0.0440108800000000, 0.0440108800000000, -0.0781103100000000 ] - [ -0.0003730100000000, -0.0003423600000000, -0.0008369100000000 ] - [ -0.0003423600000000, -0.0003730100000000, -0.0008369100000000 ] - [ -0.0003897200000000, -0.0003897200000000, -0.0007835400000000 ] - [ -0.0003792100000000, -0.0003792100000000, -0.0008890400000000 ] - [ -0.0003989500000000, -0.0003883400000000, -0.0007894900000000 ] - [ -0.0003883400000000, -0.0003989500000000, -0.0007894900000000 ] - [ -0.0003859400000000, -0.0003859400000000, -0.0007926500000000 ] - [ 0.0003109000000000, 0.0003297600000000, -0.0008972000000000 ] - [ 0.0018246000000000, 0.0018246000000000, -0.0046075200000000 ] - [ 0.0003181100000000, 0.0003181100000000, -0.0009114700000000 ] - [ 0.0003297600000000, 0.0003109000000000, -0.0008972000000000 ] - [ 0.0003572600000000, 0.0003705900000000, -0.0008429200000000 ] - [ 0.0007051500000000, 0.0007051500000000, -0.0003375000000000 ] - [ 0.0003340200000000, 0.0003340200000000, -0.0008847700000000 ] - [ 0.0003705900000000, 0.0003572600000000, -0.0008429200000000 ] - [ 0.0003528800000000, -0.0003062200000000, -0.0008727600000000 ] - [ 0.0003176700000000, -0.0003078600000000, -0.0008970200000000 ] - [ 0.0002787500000000, -0.0003970100000000, -0.0008726000000000 ] - [ 0.0003080900000000, -0.0003348300000000, -0.0008964800000000 ] - [ 0.0004133300000000, -0.0003848700000000, -0.0007930000000000 ] - [ 0.0003548300000000, -0.0004008900000000, -0.0008009800000000 ] - [ 0.0004276300000000, -0.0003917100000000, -0.0007931600000000 ] - [ 0.0003784100000000, -0.0003981300000000, -0.0008016500000000 ] - [ -0.0003970100000000, 0.0002787500000000, -0.0008726000000000 ] - [ -0.0003062200000000, 0.0003528800000000, -0.0008727600000000 ] - [ -0.0003348300000000, 0.0003080900000000, -0.0008964800000000 ] - [ -0.0003078600000000, 0.0003176700000000, -0.0008970200000000 ] - [ -0.0003917100000000, 0.0004276300000000, -0.0007931600000000 ] - [ -0.0003848700000000, 0.0004133300000000, -0.0007930000000000 ] - [ -0.0003981300000000, 0.0003784100000000, -0.0008016500000000 ] - [ -0.0004008900000000, 0.0003548300000000, -0.0008009800000000 ] - [ 0.0003096900000000, 0.0003301900000000, 0.0008953600000000 ] - [ 0.0003439800000000, 0.0003439800000000, 0.0007161800000000 ] - [ 0.0003274500000000, 0.0003274500000000, 0.0008927500000000 ] - [ 0.0003301900000000, 0.0003096900000000, 0.0008953600000000 ] - [ 0.0003543900000000, 0.0003636300000000, 0.0008525900000000 ] - [ -0.0106034400000000, -0.0106034400000000, 0.0116916400000000 ] - [ 0.0003241600000000, 0.0003241600000000, 0.0009042100000000 ] - [ 0.0003636300000000, 0.0003543900000000, 0.0008525900000000 ] - [ 0.0000051500000000, 0.0000051500000000, 0.0013296300000000 ] - [ -0.0003608200000000, -0.0003443100000000, 0.0008393600000000 ] - [ -0.0003443100000000, -0.0003608200000000, 0.0008393600000000 ] - [ -0.0003798500000000, -0.0003798500000000, 0.0008000500000000 ] - [ -0.0018701500000000, -0.0018701500000000, 0.0016841900000000 ] - [ -0.0004024000000000, -0.0003825600000000, 0.0007922200000000 ] - [ -0.0003825600000000, -0.0004024000000000, 0.0007922200000000 ] - [ -0.0003950400000000, -0.0003950400000000, 0.0007762600000000 ] - [ -0.0003648400000000, 0.0002876100000000, 0.0009071400000000 ] - [ -0.0002917800000000, 0.0003190800000000, 0.0009065500000000 ] - [ -0.0003412600000000, 0.0003232500000000, 0.0008696700000000 ] - [ -0.0003135000000000, 0.0003345000000000, 0.0008697100000000 ] - [ -0.0004043900000000, 0.0004316600000000, 0.0007746100000000 ] - [ -0.0003895900000000, 0.0004331100000000, 0.0007752400000000 ] - [ -0.0003864400000000, 0.0003558300000000, 0.0008400400000000 ] - [ -0.0004082700000000, 0.0003168500000000, 0.0008399100000000 ] - [ 0.0003190800000000, -0.0002917800000000, 0.0009065500000000 ] - [ 0.0003345000000000, -0.0003135000000000, 0.0008697100000000 ] - [ 0.0002876100000000, -0.0003648400000000, 0.0009071400000000 ] - [ 0.0003232500000000, -0.0003412600000000, 0.0008696700000000 ] - [ 0.0004331100000000, -0.0003895900000000, 0.0007752400000000 ] - [ 0.0003168500000000, -0.0004082700000000, 0.0008399100000000 ] - [ 0.0004316600000000, -0.0004043900000000, 0.0007746100000000 ] - [ 0.0003558300000000, -0.0003864400000000, 0.0008400400000000 ] - [ -0.0002473300000000, -0.0002473300000000, 0.0002098800000000 ] - [ -0.0001572600000000, 0.0001650100000000, -0.0000027100000000 ] - [ 0.0001650100000000, -0.0001572600000000, -0.0000027100000000 ] - [ -0.0000110600000000, -0.0000110600000000, -0.0000038600000000 ] - [ -0.0314622000000000, -0.0314622000000000, 0.0638379400000000 ] - [ -0.0002248300000000, 0.0001962800000000, -0.0000073600000000 ] - [ 0.0001962800000000, -0.0002248300000000, -0.0000073600000000 ] - [ -0.0000425600000000, -0.0000425600000000, 0.0000024800000000 ] - [ 0.0000608200000000, 0.0000589900000000, -0.0000301500000000 ] - [ -0.0001442800000000, -0.0001442800000000, 0.0000805500000000 ] - [ -0.0001969600000000, -0.0001969600000000, 0.0001449800000000 ] - [ 0.0000589900000000, 0.0000608200000000, -0.0000301500000000 ] - [ 0.0001370700000000, 0.0000527900000000, 0.0000169600000000 ] - [ -0.0003638700000000, -0.0003638700000000, -0.0001188300000000 ] - [ -0.0003530800000000, -0.0003530800000000, -0.0001812500000000 ] - [ 0.0000527900000000, 0.0001370700000000, 0.0000169600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000419400000000, 0.0001135100000000, 0.0001952000000000 ] - [ 0.0000152500000000, 0.0000907500000000, 0.0001367200000000 ] - [ -0.0000027900000000, -0.0000900900000000, 0.0000142800000000 ] - [ 0.0000001100000000, -0.0000758700000000, 0.0000131700000000 ] - [ -0.0004920400000000, 0.0005261800000000, -0.0005971500000000 ] - [ -0.0007790100000000, 0.0003985400000000, -0.0003829000000000 ] - [ 0.0000075400000000, -0.0001573800000000, -0.0000145800000000 ] - [ 0.0000058100000000, -0.0001294700000000, -0.0000136500000000 ] - [ 0.0000907500000000, 0.0000152500000000, 0.0001367200000000 ] - [ -0.0000758700000000, 0.0000001100000000, 0.0000131700000000 ] - [ 0.0001135100000000, -0.0000419400000000, 0.0001952000000000 ] - [ -0.0000900900000000, -0.0000027900000000, 0.0000142800000000 ] - [ 0.0003985400000000, -0.0007790100000000, -0.0003829000000000 ] - [ -0.0001294700000000, 0.0000058100000000, -0.0000136500000000 ] - [ 0.0005261800000000, -0.0004920400000000, -0.0005971500000000 ] - [ -0.0001573800000000, 0.0000075400000000, -0.0000145800000000 ] - [ -0.0003131800000000, -0.0000838500000000, -0.0000185600000000 ] - [ -0.0003065100000000, -0.0003065100000000, -0.0003016900000000 ] - [ -0.0003640700000000, -0.0003640700000000, 0.0000447800000000 ] - [ -0.0000838500000000, -0.0003131800000000, -0.0000185600000000 ] - [ -0.0002126900000000, -0.0001874500000000, 0.0000160700000000 ] - [ -0.0008165300000000, -0.0008165300000000, 0.0008565400000000 ] - [ -0.0003033400000000, -0.0003033400000000, -0.0000500500000000 ] - [ -0.0001874500000000, -0.0002126900000000, 0.0000160700000000 ] - [ 0.0017144300000000, 0.0017144300000000, -0.0013736400000000 ] - [ 0.0002159600000000, 0.0002487300000000, -0.0000316200000000 ] - [ 0.0002487300000000, 0.0002159600000000, -0.0000316200000000 ] - [ 0.0001362700000000, 0.0001362700000000, -0.0000703100000000 ] - [ 0.0002933200000000, 0.0002933200000000, -0.0001260200000000 ] - [ 0.0001168800000000, 0.0003295200000000, 0.0000274800000000 ] - [ 0.0003295200000000, 0.0001168800000000, 0.0000274800000000 ] - [ 0.0001069500000000, 0.0001069500000000, 0.0000648300000000 ] - [ -0.0000266600000000, -0.0001711000000000, 0.0000113700000000 ] - [ -0.0005380400000000, 0.0004738600000000, -0.0010918900000000 ] - [ 0.0001864800000000, -0.0002520900000000, -0.0000103900000000 ] - [ 0.0002792100000000, -0.0003301300000000, -0.0000375000000000 ] - [ 0.0001139200000000, -0.0001387900000000, -0.0000112100000000 ] - [ 0.0004428100000000, 0.0006163000000000, 0.0004120700000000 ] - [ 0.0001890600000000, -0.0002549800000000, 0.0000102800000000 ] - [ 0.0002534800000000, -0.0004089100000000, 0.0000376000000000 ] - [ 0.0004738600000000, -0.0005380400000000, -0.0010918900000000 ] - [ -0.0003301300000000, 0.0002792100000000, -0.0000375000000000 ] - [ -0.0001711000000000, -0.0000266600000000, 0.0000113700000000 ] - [ -0.0002520900000000, 0.0001864800000000, -0.0000103900000000 ] - [ 0.0006163000000000, 0.0004428100000000, 0.0004120700000000 ] - [ -0.0004089100000000, 0.0002534800000000, 0.0000376000000000 ] - [ -0.0001387900000000, 0.0001139200000000, -0.0000112100000000 ] - [ -0.0002549800000000, 0.0001890600000000, 0.0000102800000000 ] - [ 0.0006074900000000, -0.0003940800000000, -0.0003077600000000 ] - [ -0.0000038400000000, -0.0001730300000000, 0.0001494600000000 ] - [ 0.0000266600000000, 0.0001028800000000, -0.0000065300000000 ] - [ -0.0000081900000000, 0.0000850800000000, 0.0000218000000000 ] - [ -0.0000736900000000, -0.0001463200000000, 0.0000356800000000 ] - [ 0.0004712500000000, -0.0002570900000000, -0.0003435300000000 ] - [ -0.0000074000000000, 0.0000908000000000, 0.0000055000000000 ] - [ 0.0000239300000000, 0.0000808400000000, -0.0000230900000000 ] - [ -0.0001730300000000, -0.0000038400000000, 0.0001494600000000 ] - [ 0.0000850800000000, -0.0000081900000000, 0.0000218000000000 ] - [ -0.0003940800000000, 0.0006074900000000, -0.0003077600000000 ] - [ 0.0001028800000000, 0.0000266600000000, -0.0000065300000000 ] - [ -0.0002570900000000, 0.0004712500000000, -0.0003435300000000 ] - [ 0.0000808400000000, 0.0000239300000000, -0.0000230900000000 ] - [ -0.0001463200000000, -0.0000736900000000, 0.0000356800000000 ] - [ 0.0000908000000000, -0.0000074000000000, 0.0000055000000000 ] - [ -0.0430531000000000, -0.0430531000000000, 0.0751036600000000 ] - [ -0.0003415400000000, -0.0003723400000000, -0.0008481200000000 ] - [ -0.0003723400000000, -0.0003415400000000, -0.0008481200000000 ] - [ -0.0003248500000000, -0.0003248500000000, -0.0009015200000000 ] - [ -0.0003319600000000, -0.0003319600000000, -0.0008001200000000 ] - [ -0.0003150200000000, -0.0003254100000000, -0.0008965700000000 ] - [ -0.0003254100000000, -0.0003150200000000, -0.0008965700000000 ] - [ -0.0003282400000000, -0.0003282400000000, -0.0008929500000000 ] - [ 0.0004035600000000, 0.0003848500000000, -0.0007878200000000 ] - [ -0.0011010600000000, -0.0011010600000000, 0.0028799500000000 ] - [ 0.0003960000000000, 0.0003960000000000, -0.0007742700000000 ] - [ 0.0003848500000000, 0.0004035600000000, -0.0007878200000000 ] - [ 0.0003565200000000, 0.0003432400000000, -0.0008430500000000 ] - [ 0.0000041300000000, 0.0000041300000000, -0.0013545300000000 ] - [ 0.0003800000000000, 0.0003800000000000, -0.0008009800000000 ] - [ 0.0003432400000000, 0.0003565200000000, -0.0008430500000000 ] - [ 0.0003624500000000, -0.0004091700000000, -0.0008113100000000 ] - [ 0.0003966200000000, -0.0004066000000000, -0.0007882800000000 ] - [ 0.0004367900000000, -0.0003181300000000, -0.0008111200000000 ] - [ 0.0004068200000000, -0.0003803800000000, -0.0007877300000000 ] - [ 0.0003000800000000, -0.0003284800000000, -0.0008933400000000 ] - [ 0.0003591400000000, -0.0003132100000000, -0.0008847700000000 ] - [ 0.0002852500000000, -0.0003220600000000, -0.0008934600000000 ] - [ 0.0003347100000000, -0.0003150300000000, -0.0008854000000000 ] - [ -0.0003181300000000, 0.0004367900000000, -0.0008111200000000 ] - [ -0.0004091700000000, 0.0003624500000000, -0.0008113100000000 ] - [ -0.0003803800000000, 0.0004068200000000, -0.0007877300000000 ] - [ -0.0004066000000000, 0.0003966200000000, -0.0007882800000000 ] - [ -0.0003220600000000, 0.0002852500000000, -0.0008934600000000 ] - [ -0.0003284800000000, 0.0003000800000000, -0.0008933400000000 ] - [ -0.0003150300000000, 0.0003347100000000, -0.0008854000000000 ] - [ -0.0003132100000000, 0.0003591400000000, -0.0008847700000000 ] - [ 0.0004050300000000, 0.0003842700000000, 0.0007896000000000 ] - [ 0.0003729900000000, 0.0003729900000000, 0.0009671400000000 ] - [ 0.0003868000000000, 0.0003868000000000, 0.0007927100000000 ] - [ 0.0003842700000000, 0.0004050300000000, 0.0007896000000000 ] - [ 0.0003593100000000, 0.0003503700000000, 0.0008331900000000 ] - [ 0.0112577800000000, 0.0112577800000000, -0.0099576700000000 ] - [ 0.0003897900000000, 0.0003897900000000, 0.0007815600000000 ] - [ 0.0003503700000000, 0.0003593100000000, 0.0008331900000000 ] - [ -0.0007250400000000, -0.0007250400000000, 0.0003494800000000 ] - [ -0.0003536900000000, -0.0003702700000000, 0.0008457800000000 ] - [ -0.0003702700000000, -0.0003536900000000, 0.0008457800000000 ] - [ -0.0003345800000000, -0.0003345800000000, 0.0008852400000000 ] - [ 0.0011295800000000, 0.0011295800000000, 0.0000114400000000 ] - [ -0.0003115900000000, -0.0003314200000000, 0.0008933800000000 ] - [ -0.0003314200000000, -0.0003115900000000, 0.0008933800000000 ] - [ -0.0003193700000000, -0.0003193700000000, 0.0009087900000000 ] - [ -0.0003495100000000, 0.0004278800000000, 0.0007772100000000 ] - [ -0.0004241800000000, 0.0003967700000000, 0.0007766500000000 ] - [ -0.0003735300000000, 0.0003913300000000, 0.0008154600000000 ] - [ -0.0004010100000000, 0.0003797700000000, 0.0008155300000000 ] - [ -0.0003103400000000, 0.0002811800000000, 0.0009109800000000 ] - [ -0.0003232700000000, 0.0002799300000000, 0.0009116300000000 ] - [ -0.0003273100000000, 0.0003578600000000, 0.0008457200000000 ] - [ -0.0003059900000000, 0.0003969900000000, 0.0008456200000000 ] - [ 0.0003967700000000, -0.0004241800000000, 0.0007766500000000 ] - [ 0.0003797700000000, -0.0004010100000000, 0.0008155300000000 ] - [ 0.0004278800000000, -0.0003495100000000, 0.0007772100000000 ] - [ 0.0003913300000000, -0.0003735300000000, 0.0008154600000000 ] - [ 0.0002799300000000, -0.0003232700000000, 0.0009116300000000 ] - [ 0.0003969900000000, -0.0003059900000000, 0.0008456200000000 ] - [ 0.0002811800000000, -0.0003103400000000, 0.0009109800000000 ] - [ 0.0003578600000000, -0.0003273100000000, 0.0008457200000000 ] - [ 0.0002497500000000, 0.0002497500000000, -0.0002185700000000 ] - [ 0.0001574400000000, -0.0001650700000000, 0.0000033100000000 ] - [ -0.0001650700000000, 0.0001574400000000, 0.0000033100000000 ] - [ 0.0000112700000000, 0.0000112700000000, 0.0000052700000000 ] - [ 0.0298557800000000, 0.0298557800000000, -0.0624001500000000 ] - [ 0.0002235600000000, -0.0001959400000000, 0.0000072300000000 ] - [ -0.0001959400000000, 0.0002235600000000, 0.0000072300000000 ] - [ 0.0000422200000000, 0.0000422200000000, -0.0000033700000000 ] - [ -0.0000604000000000, -0.0000594000000000, 0.0000320600000000 ] - [ 0.0001437100000000, 0.0001437100000000, -0.0000803600000000 ] - [ 0.0001987500000000, 0.0001987500000000, -0.0001477000000000 ] - [ -0.0000594000000000, -0.0000604000000000, 0.0000320600000000 ] - [ -0.0001381500000000, -0.0000511900000000, -0.0000182700000000 ] - [ 0.0003653100000000, 0.0003653100000000, 0.0001188000000000 ] - [ 0.0003489500000000, 0.0003489500000000, 0.0001828200000000 ] - [ -0.0000511900000000, -0.0001381500000000, -0.0000182700000000 ]- atom: 129 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007212300000000, -0.0004811300000000, 0.0000000000000000 ] - [ 0.0006028200000000, -0.0004918900000000, 0.0000000000000000 ] - [ 0.0000212700000000, 0.0001599500000000, 0.0000000000000000 ] - [ 0.0000195400000000, 0.0001657400000000, 0.0000000000000000 ] - [ -0.0000448800000000, -0.0002292800000000, 0.0000000000000000 ] - [ -0.0000493300000000, -0.0002312400000000, 0.0000000000000000 ] - [ 0.0000068300000000, 0.0001634200000000, 0.0000000000000000 ] - [ 0.0000057800000000, 0.0001647500000000, 0.0000000000000000 ] - [ 0.0005797000000000, 0.0010980500000000, 0.0000000000000000 ] - [ -0.0003559100000000, 0.0000093600000000, 0.0000000000000000 ] - [ 0.0005958600000000, 0.0011469800000000, 0.0000000000000000 ] - [ -0.0003617700000000, 0.0000075600000000, 0.0000000000000000 ] - [ 0.0001888600000000, 0.0000693400000000, 0.0000000000000000 ] - [ -0.0001563000000000, -0.0000028900000000, 0.0000000000000000 ] - [ 0.0001908100000000, 0.0000716500000000, 0.0000000000000000 ] - [ -0.0001579000000000, -0.0000037900000000, 0.0000000000000000 ] - [ -0.0006339500000000, -0.0001568200000000, -0.0001785900000000 ] - [ 0.0006872400000000, -0.0008153600000000, 0.0004177800000000 ] - [ -0.0002605300000000, -0.0001977400000000, -0.0000992700000000 ] - [ -0.0002164900000000, 0.0001478100000000, 0.0001277300000000 ] - [ -0.0006339500000000, -0.0001568200000000, 0.0001785900000000 ] - [ 0.0006872400000000, -0.0008153600000000, -0.0004177800000000 ] - [ -0.0002605300000000, -0.0001977400000000, 0.0000992700000000 ] - [ -0.0002164900000000, 0.0001478100000000, -0.0001277300000000 ] - [ 0.0011441200000000, -0.0003734900000000, -0.0004145200000000 ] - [ -0.0002030100000000, 0.0002728000000000, 0.0001780700000000 ] - [ 0.0002186100000000, 0.0005786600000000, -0.0001260200000000 ] - [ 0.0001740400000000, 0.0002380800000000, 0.0000961900000000 ] - [ 0.0011441200000000, -0.0003734900000000, 0.0004145200000000 ] - [ -0.0002030100000000, 0.0002728000000000, -0.0001780700000000 ] - [ 0.0002186100000000, 0.0005786600000000, 0.0001260200000000 ] - [ 0.0001740400000000, 0.0002380800000000, -0.0000961900000000 ] - [ -0.0000529300000000, -0.0003588900000000, -0.0000981700000000 ] - [ 0.0015283400000000, -0.0019144500000000, -0.0013068100000000 ] - [ 0.0000343900000000, -0.0000636800000000, -0.0000393100000000 ] - [ 0.0003913300000000, -0.0000076200000000, 0.0000156800000000 ] - [ -0.0000529300000000, -0.0003588900000000, 0.0000981700000000 ] - [ 0.0015283400000000, -0.0019144500000000, 0.0013068100000000 ] - [ 0.0000343900000000, -0.0000636800000000, 0.0000393100000000 ] - [ 0.0003913300000000, -0.0000076200000000, -0.0000156800000000 ] - [ 0.0011511700000000, -0.0015168800000000, 0.0014010500000000 ] - [ -0.0004849800000000, 0.0000755700000000, 0.0000946500000000 ] - [ -0.0000394200000000, 0.0004253400000000, -0.0000161700000000 ] - [ -0.0004014700000000, 0.0003713800000000, 0.0000394200000000 ] - [ 0.0011511700000000, -0.0015168800000000, -0.0014010500000000 ] - [ -0.0004849800000000, 0.0000755700000000, -0.0000946500000000 ] - [ -0.0000394200000000, 0.0004253400000000, 0.0000161700000000 ] - [ -0.0004014700000000, 0.0003713800000000, -0.0000394200000000 ] - [ 0.0005088400000000, 0.0003331900000000, 0.0007796000000000 ] - [ 0.0005108800000000, 0.0003394400000000, -0.0007691100000000 ] - [ -0.0000267400000000, -0.0001587300000000, 0.0000472700000000 ] - [ -0.0000254900000000, -0.0001612000000000, -0.0000468000000000 ] - [ 0.0005088400000000, 0.0003331900000000, -0.0007796000000000 ] - [ 0.0005108800000000, 0.0003394400000000, 0.0007691100000000 ] - [ -0.0000267400000000, -0.0001587300000000, -0.0000472700000000 ] - [ -0.0000254900000000, -0.0001612000000000, 0.0000468000000000 ] - [ -0.0002125900000000, -0.0008137800000000, 0.0004982500000000 ] - [ 0.0002129700000000, 0.0000217800000000, 0.0000001800000000 ] - [ -0.0002176200000000, -0.0008202300000000, -0.0005029900000000 ] - [ 0.0002151700000000, 0.0000229200000000, 0.0000007300000000 ] - [ -0.0002125900000000, -0.0008137800000000, -0.0004982500000000 ] - [ 0.0002129700000000, 0.0000217800000000, -0.0000001800000000 ] - [ -0.0002176200000000, -0.0008202300000000, 0.0005029900000000 ] - [ 0.0002151700000000, 0.0000229200000000, -0.0000007300000000 ] - [ -0.0002698500000000, -0.0001604900000000, -0.0010916700000000 ] - [ -0.0002596100000000, -0.0002761200000000, -0.0010001600000000 ] - [ -0.0004431100000000, -0.0004583900000000, -0.0006777800000000 ] - [ -0.0003417500000000, -0.0003597600000000, -0.0008537800000000 ] - [ 0.0425177200000000, 0.0240110800000000, -0.0319263200000000 ] - [ -0.0002037800000000, -0.0002572900000000, -0.0010673500000000 ] - [ -0.0004601700000000, -0.0004769900000000, -0.0006465700000000 ] - [ -0.0003218200000000, -0.0003465300000000, -0.0008849600000000 ] - [ 0.0004545900000000, 0.0004378500000000, -0.0006853100000000 ] - [ 0.0004451500000000, 0.0005539900000000, -0.0005951500000000 ] - [ 0.0003725200000000, 0.0003546800000000, -0.0008315600000000 ] - [ 0.0002712200000000, 0.0002554900000000, -0.0010077700000000 ] - [ 0.0005115100000000, 0.0004555300000000, -0.0006188900000000 ] - [ 0.0430698900000000, 0.0240161100000000, 0.0293786100000000 ] - [ 0.0003925900000000, 0.0003680600000000, -0.0008004900000000 ] - [ 0.0002543200000000, 0.0002367400000000, -0.0010390300000000 ] - [ 0.0004600000000000, -0.0004720300000000, -0.0006462700000000 ] - [ 0.0003412000000000, -0.0002963300000000, -0.0009013500000000 ] - [ 0.0002964100000000, -0.0003593500000000, -0.0009037400000000 ] - [ 0.0004478100000000, -0.0004387700000000, -0.0006979600000000 ] - [ 0.0005070000000000, -0.0005802200000000, -0.0004947900000000 ] - [ 0.0004263200000000, -0.0002189600000000, -0.0008944700000000 ] - [ 0.0002379900000000, -0.0003364100000000, -0.0009817400000000 ] - [ 0.0005693900000000, -0.0005268000000000, -0.0004754200000000 ] - [ -0.0003734000000000, 0.0004185400000000, -0.0007828900000000 ] - [ -0.0002521400000000, 0.0002407100000000, -0.0010418500000000 ] - [ -0.0002671900000000, 0.0002763400000000, -0.0009859900000000 ] - [ -0.0004170300000000, 0.0003542800000000, -0.0007825800000000 ] - [ -0.0002856700000000, 0.0004980300000000, -0.0007903300000000 ] - [ -0.0002011900000000, 0.0001304800000000, -0.0011968600000000 ] - [ -0.0001467600000000, 0.0001904500000000, -0.0012048100000000 ] - [ -0.0004750100000000, 0.0003757000000000, -0.0007065500000000 ] - [ 0.0005115100000000, 0.0004555300000000, 0.0006188900000000 ] - [ 0.0430698900000000, 0.0240161100000000, -0.0293786100000000 ] - [ 0.0003925900000000, 0.0003680600000000, 0.0008004900000000 ] - [ 0.0002543200000000, 0.0002367400000000, 0.0010390300000000 ] - [ 0.0004545900000000, 0.0004378500000000, 0.0006853100000000 ] - [ 0.0004451500000000, 0.0005539900000000, 0.0005951500000000 ] - [ 0.0003725200000000, 0.0003546800000000, 0.0008315600000000 ] - [ 0.0002712200000000, 0.0002554900000000, 0.0010077700000000 ] - [ 0.0425177200000000, 0.0240110800000000, 0.0319263200000000 ] - [ -0.0002037800000000, -0.0002572900000000, 0.0010673500000000 ] - [ -0.0004601700000000, -0.0004769900000000, 0.0006465700000000 ] - [ -0.0003218200000000, -0.0003465300000000, 0.0008849600000000 ] - [ -0.0002698500000000, -0.0001604900000000, 0.0010916700000000 ] - [ -0.0002596100000000, -0.0002761200000000, 0.0010001600000000 ] - [ -0.0004431100000000, -0.0004583900000000, 0.0006777800000000 ] - [ -0.0003417500000000, -0.0003597600000000, 0.0008537800000000 ] - [ -0.0002856700000000, 0.0004980300000000, 0.0007903300000000 ] - [ -0.0002011900000000, 0.0001304800000000, 0.0011968600000000 ] - [ -0.0001467600000000, 0.0001904500000000, 0.0012048100000000 ] - [ -0.0004750100000000, 0.0003757000000000, 0.0007065500000000 ] - [ -0.0003734000000000, 0.0004185400000000, 0.0007828900000000 ] - [ -0.0002521400000000, 0.0002407100000000, 0.0010418500000000 ] - [ -0.0002671900000000, 0.0002763400000000, 0.0009859900000000 ] - [ -0.0004170300000000, 0.0003542800000000, 0.0007825800000000 ] - [ 0.0005070000000000, -0.0005802200000000, 0.0004947900000000 ] - [ 0.0004263200000000, -0.0002189600000000, 0.0008944700000000 ] - [ 0.0002379900000000, -0.0003364100000000, 0.0009817400000000 ] - [ 0.0005693900000000, -0.0005268000000000, 0.0004754200000000 ] - [ 0.0004600000000000, -0.0004720300000000, 0.0006462700000000 ] - [ 0.0003412000000000, -0.0002963300000000, 0.0009013500000000 ] - [ 0.0002964100000000, -0.0003593500000000, 0.0009037400000000 ] - [ 0.0004478100000000, -0.0004387700000000, 0.0006979600000000 ] - [ -0.1836377500000000, -0.0871183100000000, 0.0000000000000000 ] - [ 0.0008589000000000, -0.0003365400000000, 0.0000000000000000 ] - [ 0.0001490800000000, -0.0003361300000000, 0.0000000000000000 ] - [ 0.0002582400000000, -0.0001662400000000, 0.0000000000000000 ] - [ -0.0014638600000000, 0.0007611900000000, 0.0000000000000000 ] - [ 0.0002122700000000, -0.0001983300000000, 0.0000000000000000 ] - [ 0.0001837500000000, -0.0001975300000000, 0.0000000000000000 ] - [ 0.0001658200000000, -0.0001795600000000, 0.0000000000000000 ] - [ 0.0000097000000000, -0.0003342900000000, 0.0000000000000000 ] - [ 0.0000193500000000, 0.0003332900000000, 0.0000000000000000 ] - [ 0.0000135800000000, 0.0003337400000000, 0.0000000000000000 ] - [ 0.0000228600000000, -0.0003326600000000, 0.0000000000000000 ] - [ -0.0000800000000000, 0.0000488700000000, 0.0000000000000000 ] - [ -0.0000790400000000, -0.0000506900000000, 0.0000000000000000 ] - [ -0.0000791600000000, -0.0000511900000000, 0.0000000000000000 ] - [ -0.0000783300000000, 0.0000524200000000, 0.0000000000000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000275700000000, -0.0000040600000000, -0.0002828600000000 ] - [ -0.0000275700000000, 0.0000040600000000, -0.0002828600000000 ] - [ 0.0000000900000000, 0.0000003400000000, -0.0000168000000000 ] - [ -0.0000000900000000, -0.0000003400000000, -0.0000168000000000 ] - [ -0.0000049000000000, -0.0000006100000000, -0.0000678400000000 ] - [ 0.0000049000000000, 0.0000006100000000, -0.0000678400000000 ] - [ -0.0000000400000000, 0.0000003900000000, 0.0000146800000000 ] - [ 0.0000000400000000, -0.0000003900000000, 0.0000146800000000 ] - [ 0.0000040600000000, -0.0000275700000000, -0.0002828600000000 ] - [ -0.0000003400000000, -0.0000000900000000, -0.0000168000000000 ] - [ -0.0000040600000000, 0.0000275700000000, -0.0002828600000000 ] - [ 0.0000003400000000, 0.0000000900000000, -0.0000168000000000 ] - [ 0.0000006100000000, 0.0000049000000000, -0.0000678400000000 ] - [ -0.0000003900000000, 0.0000000400000000, 0.0000146800000000 ] - [ -0.0000006100000000, -0.0000049000000000, -0.0000678400000000 ] - [ 0.0000003900000000, -0.0000000400000000, 0.0000146800000000 ] - [ -0.0003285100000000, -0.0001695000000000, -0.0000050800000000 ] - [ 0.0000178900000000, 0.0000178900000000, 0.0002835900000000 ] - [ -0.0001965300000000, -0.0001965300000000, -0.0000047400000000 ] - [ -0.0001695000000000, -0.0003285100000000, -0.0000050800000000 ] - [ -0.0001079300000000, -0.0002639200000000, -0.0000100100000000 ] - [ -0.0004490900000000, -0.0004490900000000, 0.0002574100000000 ] - [ -0.0002374600000000, -0.0002374600000000, -0.0000082700000000 ] - [ -0.0002639200000000, -0.0001079300000000, -0.0000100100000000 ] - [ -0.0000178900000000, -0.0000178900000000, 0.0002835900000000 ] - [ 0.0003285100000000, 0.0001695000000000, -0.0000050800000000 ] - [ 0.0001695000000000, 0.0003285100000000, -0.0000050800000000 ] - [ 0.0001965300000000, 0.0001965300000000, -0.0000047400000000 ] - [ 0.0004490900000000, 0.0004490900000000, 0.0002574100000000 ] - [ 0.0001079300000000, 0.0002639200000000, -0.0000100100000000 ] - [ 0.0002639200000000, 0.0001079300000000, -0.0000100100000000 ] - [ 0.0002374600000000, 0.0002374600000000, -0.0000082700000000 ] - [ 0.0002564700000000, -0.0002259400000000, 0.0000054800000000 ] - [ -0.0019221400000000, 0.0019221400000000, 0.0039744600000000 ] - [ 0.0002277400000000, -0.0002277400000000, 0.0000019000000000 ] - [ 0.0002259400000000, -0.0002564700000000, 0.0000054800000000 ] - [ 0.0001772500000000, -0.0002080000000000, 0.0000020400000000 ] - [ 0.0022802500000000, -0.0022802500000000, 0.0038021500000000 ] - [ 0.0002057700000000, -0.0002057700000000, -0.0000004600000000 ] - [ 0.0002080000000000, -0.0001772500000000, 0.0000020400000000 ] - [ 0.0019221400000000, -0.0019221400000000, 0.0039744600000000 ] - [ -0.0002564700000000, 0.0002259400000000, 0.0000054800000000 ] - [ -0.0002259400000000, 0.0002564700000000, 0.0000054800000000 ] - [ -0.0002277400000000, 0.0002277400000000, 0.0000019000000000 ] - [ -0.0022802500000000, 0.0022802500000000, 0.0038021500000000 ] - [ -0.0001772500000000, 0.0002080000000000, 0.0000020400000000 ] - [ -0.0002080000000000, 0.0001772500000000, 0.0000020400000000 ] - [ -0.0002057700000000, 0.0002057700000000, -0.0000004600000000 ] - [ 0.0000815000000000, 0.0003586400000000, -0.0001408600000000 ] - [ -0.0000815000000000, -0.0003586400000000, -0.0001408600000000 ] - [ 0.0000049300000000, 0.0000011000000000, -0.0000033300000000 ] - [ -0.0000049300000000, -0.0000011000000000, -0.0000033300000000 ] - [ -0.0000736200000000, -0.0003556600000000, -0.0001296500000000 ] - [ 0.0000736200000000, 0.0003556600000000, -0.0001296500000000 ] - [ -0.0000046700000000, -0.0000014500000000, -0.0000011900000000 ] - [ 0.0000046700000000, 0.0000014500000000, -0.0000011900000000 ] - [ -0.0003586400000000, -0.0000815000000000, -0.0001408600000000 ] - [ -0.0000011000000000, -0.0000049300000000, -0.0000033300000000 ] - [ 0.0003586400000000, 0.0000815000000000, -0.0001408600000000 ] - [ 0.0000011000000000, 0.0000049300000000, -0.0000033300000000 ] - [ 0.0003556600000000, 0.0000736200000000, -0.0001296500000000 ] - [ 0.0000014500000000, 0.0000046700000000, -0.0000011900000000 ] - [ -0.0003556600000000, -0.0000736200000000, -0.0001296500000000 ] - [ -0.0000014500000000, -0.0000046700000000, -0.0000011900000000 ] - [ -0.0004898300000000, -0.0004898300000000, -0.0006286700000000 ] - [ -0.0003550800000000, -0.0003550200000000, -0.0008459400000000 ] - [ -0.0003550200000000, -0.0003550800000000, -0.0008459400000000 ] - [ -0.0003538600000000, -0.0003538600000000, -0.0008470300000000 ] - [ -0.0300811200000000, -0.0300811200000000, 0.0615025200000000 ] - [ -0.0003496100000000, -0.0003517700000000, -0.0008501400000000 ] - [ -0.0003517700000000, -0.0003496100000000, -0.0008501400000000 ] - [ -0.0003590900000000, -0.0003590900000000, -0.0008397500000000 ] - [ 0.0003550800000000, 0.0003550200000000, -0.0008459400000000 ] - [ 0.0004898300000000, 0.0004898300000000, -0.0006286700000000 ] - [ 0.0003538600000000, 0.0003538600000000, -0.0008470300000000 ] - [ 0.0003550200000000, 0.0003550800000000, -0.0008459400000000 ] - [ 0.0003496100000000, 0.0003517700000000, -0.0008501400000000 ] - [ 0.0300811200000000, 0.0300811200000000, 0.0615025200000000 ] - [ 0.0003590900000000, 0.0003590900000000, -0.0008397500000000 ] - [ 0.0003517700000000, 0.0003496100000000, -0.0008501400000000 ] - [ 0.0004790400000000, -0.0004790400000000, -0.0006941900000000 ] - [ 0.0003592000000000, -0.0003132400000000, -0.0008741800000000 ] - [ 0.0003132400000000, -0.0003592000000000, -0.0008741800000000 ] - [ 0.0004199200000000, -0.0004199200000000, -0.0007646700000000 ] - [ 0.0002192300000000, -0.0002192300000000, -0.0010253500000000 ] - [ 0.0003264300000000, -0.0004224000000000, -0.0008246200000000 ] - [ 0.0004224000000000, -0.0003264300000000, -0.0008246200000000 ] - [ 0.0002759900000000, -0.0002759900000000, -0.0009604000000000 ] - [ -0.0003592000000000, 0.0003132400000000, -0.0008741800000000 ] - [ -0.0004790400000000, 0.0004790400000000, -0.0006941900000000 ] - [ -0.0004199200000000, 0.0004199200000000, -0.0007646700000000 ] - [ -0.0003132400000000, 0.0003592000000000, -0.0008741800000000 ] - [ -0.0003264300000000, 0.0004224000000000, -0.0008246200000000 ] - [ -0.0002192300000000, 0.0002192300000000, -0.0010253500000000 ] - [ -0.0002759900000000, 0.0002759900000000, -0.0009604000000000 ] - [ -0.0004224000000000, 0.0003264300000000, -0.0008246200000000 ] - [ 0.0003644800000000, 0.0003628500000000, 0.0008349800000000 ] - [ -0.0309007600000000, -0.0309007600000000, 0.0647428800000000 ] - [ 0.0003551800000000, 0.0003551800000000, 0.0008456200000000 ] - [ 0.0003628500000000, 0.0003644800000000, 0.0008349800000000 ] - [ 0.0003593000000000, 0.0003590100000000, 0.0008397700000000 ] - [ 0.0002241800000000, 0.0002241800000000, 0.0010561600000000 ] - [ 0.0003603600000000, 0.0003603600000000, 0.0008386100000000 ] - [ 0.0003590100000000, 0.0003593000000000, 0.0008397700000000 ] - [ 0.0309007600000000, 0.0309007600000000, 0.0647428800000000 ] - [ -0.0003644800000000, -0.0003628500000000, 0.0008349800000000 ] - [ -0.0003628500000000, -0.0003644800000000, 0.0008349800000000 ] - [ -0.0003551800000000, -0.0003551800000000, 0.0008456200000000 ] - [ -0.0002241800000000, -0.0002241800000000, 0.0010561600000000 ] - [ -0.0003593000000000, -0.0003590100000000, 0.0008397700000000 ] - [ -0.0003590100000000, -0.0003593000000000, 0.0008397700000000 ] - [ -0.0003603600000000, -0.0003603600000000, 0.0008386100000000 ] - [ -0.0003881600000000, 0.0002921200000000, 0.0008597700000000 ] - [ -0.0004942000000000, 0.0004942000000000, 0.0006606200000000 ] - [ -0.0004392100000000, 0.0004392100000000, 0.0007225900000000 ] - [ -0.0002921200000000, 0.0003881600000000, 0.0008597700000000 ] - [ -0.0003545600000000, 0.0004010100000000, 0.0008116300000000 ] - [ -0.0002379000000000, 0.0002379000000000, 0.0009866800000000 ] - [ -0.0002920400000000, 0.0002920400000000, 0.0009252300000000 ] - [ -0.0004010100000000, 0.0003545600000000, 0.0008116300000000 ] - [ 0.0004942000000000, -0.0004942000000000, 0.0006606200000000 ] - [ 0.0003881600000000, -0.0002921200000000, 0.0008597700000000 ] - [ 0.0002921200000000, -0.0003881600000000, 0.0008597700000000 ] - [ 0.0004392100000000, -0.0004392100000000, 0.0007225900000000 ] - [ 0.0002379000000000, -0.0002379000000000, 0.0009866800000000 ] - [ 0.0003545600000000, -0.0004010100000000, 0.0008116300000000 ] - [ 0.0004010100000000, -0.0003545600000000, 0.0008116300000000 ] - [ 0.0002920400000000, -0.0002920400000000, 0.0009252300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2684219200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000365200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000365200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000122600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009683500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000019200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000019200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000076600000000 ] - [ -0.0000040800000000, 0.0000040800000000, 0.0002765900000000 ] - [ 0.0000063900000000, 0.0000063900000000, 0.0002764300000000 ] - [ -0.0000063900000000, -0.0000063900000000, 0.0002764300000000 ] - [ 0.0000040800000000, -0.0000040800000000, 0.0002765900000000 ] - [ -0.0000003600000000, 0.0000003600000000, -0.0001625000000000 ] - [ -0.0000016900000000, -0.0000016900000000, -0.0001630600000000 ] - [ 0.0000016900000000, 0.0000016900000000, -0.0001630600000000 ] - [ 0.0000003600000000, -0.0000003600000000, -0.0001625000000000 ]