# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/781a20ff-01b7-4bb5-806c-35feca0031c8/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 KNaPrNbO5 / P4/nmm (129) / materials id 558317](https://mdr.nims.go.jp/datasets/30c80256-35af-4188-9900-2c55a18d5c62) ## 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/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.750160840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.750160840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.297952870000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.758201390000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.241798610000000 ] mass: 22.989769 - symbol: Pr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743311660000000 ] mass: 92.906380 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256688340000000 ] mass: 92.906380 - symbol: O # 9 coordinates: [ 0.731119100000000, 0.231119100000000, 0.328962290000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.768880900000000, 0.731119100000000, 0.671037710000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.731119100000000, 0.768880900000000, 0.328962290000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.768880900000000, 0.268880900000000, 0.671037710000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.268880900000000, 0.231119100000000, 0.328962290000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.032602550000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.967397450000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.268880900000000, 0.768880900000000, 0.328962290000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.231119100000000, 0.268880900000000, 0.671037710000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.231119100000000, 0.731119100000000, 0.671037710000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173908178888436, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.173908178888436, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120511650965788 ] # c*unit_cell: lattice: - [ 5.750160840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.750160840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.297952870000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.758201390000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.241798610000000 ] mass: 22.989769 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.743311660000000 ] mass: 92.906380 reduced_to: 7 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.256688340000000 ] mass: 92.906380 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.731119100000000, 0.231119100000000, 0.328962290000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.768880900000000, 0.731119100000000, 0.671037710000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.731119100000000, 0.768880900000000, 0.328962290000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.768880900000000, 0.268880900000000, 0.671037710000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.268880900000000, 0.231119100000000, 0.328962290000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.032602550000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.967397450000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.268880900000000, 0.768880900000000, 0.328962290000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.231119100000000, 0.268880900000000, 0.671037710000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.231119100000000, 0.731119100000000, 0.671037710000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 11.500321680000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.500321680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.595905739999999 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.379100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.379100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.379100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.379100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.879100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.879100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.879100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.879100695000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.120899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.120899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.120899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.120899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.620899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.620899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.620899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.620899305000000 ] mass: 22.989769 reduced_to: 25 - symbol: Pr # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 33 - symbol: Pr # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Pr # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 140.907650 reduced_to: 41 - symbol: Nb # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.371655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.371655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.371655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.371655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.871655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.871655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.871655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.871655830000000 ] mass: 92.906380 reduced_to: 49 - symbol: Nb # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.128344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.128344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.128344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.128344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.628344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.628344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.628344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: Nb # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.628344170000000 ] mass: 92.906380 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.365559550000000, 0.115559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.865559550000000, 0.115559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.365559550000000, 0.615559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.865559550000000, 0.615559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.365559550000000, 0.115559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.865559550000000, 0.115559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.365559550000000, 0.615559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.865559550000000, 0.615559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.384440450000000, 0.365559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.884440450000000, 0.365559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.384440450000000, 0.865559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.884440450000000, 0.865559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.384440450000000, 0.365559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.884440450000000, 0.365559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.384440450000000, 0.865559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.884440450000000, 0.865559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.365559550000000, 0.384440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.865559550000000, 0.384440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.365559550000000, 0.884440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.865559550000000, 0.884440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.365559550000000, 0.384440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.865559550000000, 0.384440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.365559550000000, 0.884440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.865559550000000, 0.884440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.384440450000000, 0.134440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.884440450000000, 0.134440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.384440450000000, 0.634440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.884440450000000, 0.634440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.384440450000000, 0.134440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.884440450000000, 0.134440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.384440450000000, 0.634440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.884440450000000, 0.634440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.134440450000000, 0.115559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.634440450000000, 0.115559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.134440450000000, 0.615559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.634440450000000, 0.615559550000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.134440450000000, 0.115559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.634440450000000, 0.115559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.134440450000000, 0.615559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.634440450000000, 0.615559550000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.016301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.016301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.016301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.016301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.516301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.516301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.516301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.516301275000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.483698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.483698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.483698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.483698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.983698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.983698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.983698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.983698725000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.134440450000000, 0.384440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.634440450000000, 0.384440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.134440450000000, 0.884440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.634440450000000, 0.884440450000000, 0.164481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.134440450000000, 0.384440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.634440450000000, 0.384440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.134440450000000, 0.884440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.634440450000000, 0.884440450000000, 0.664481145000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.115559550000000, 0.134440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.615559550000000, 0.134440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.115559550000000, 0.634440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.615559550000000, 0.634440450000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.115559550000000, 0.134440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.615559550000000, 0.134440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.115559550000000, 0.634440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.615559550000000, 0.634440450000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.115559550000000, 0.365559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.615559550000000, 0.365559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.115559550000000, 0.865559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.615559550000000, 0.865559550000000, 0.335518855000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.115559550000000, 0.365559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.615559550000000, 0.365559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.115559550000000, 0.865559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.615559550000000, 0.865559550000000, 0.835518855000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (K) - [ 1.194321970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.194321970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.356081950000000 ]- # 2 (K) - [ 1.194321970000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.194321970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.356081950000000 ]- # 3 (Na) - [ 1.246938100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.246938100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220989750000000 ]- # 4 (Na) - [ 1.246938100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.246938100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220989750000000 ]- # 5 (Pr) - [ 4.086539200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.086539200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.401324540000000 ]- # 6 (Pr) - [ 4.086539200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.086539200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.401324540000000 ]- # 7 (Nb) - [ 4.670657150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.670657150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.074939010000000 ]- # 8 (Nb) - [ 4.670657150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.670657150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.074939010000000 ]- # 9 (O) - [ -2.535457490000000, -0.291892160000000, -0.660832400000000 ] - [ -0.291892160000000, -2.535457490000000, -0.660832400000000 ] - [ -0.319893010000000, -0.319893010000000, -1.467657520000000 ]- # 10 (O) - [ -2.535457490000000, 0.291892160000000, -0.660832400000000 ] - [ 0.291892160000000, -2.535457490000000, 0.660832400000000 ] - [ -0.319893010000000, 0.319893010000000, -1.467657520000000 ]- # 11 (O) - [ -2.535457490000000, 0.291892160000000, -0.660832400000000 ] - [ 0.291892160000000, -2.535457490000000, 0.660832400000000 ] - [ -0.319893010000000, 0.319893010000000, -1.467657520000000 ]- # 12 (O) - [ -2.535457490000000, -0.291892160000000, -0.660832400000000 ] - [ -0.291892160000000, -2.535457490000000, -0.660832400000000 ] - [ -0.319893010000000, -0.319893010000000, -1.467657520000000 ]- # 13 (O) - [ -2.535457490000000, 0.291892160000000, 0.660832400000000 ] - [ 0.291892160000000, -2.535457490000000, -0.660832400000000 ] - [ 0.319893010000000, -0.319893010000000, -1.467657520000000 ]- # 14 (O) - [ -1.056626470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.056626470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.182705190000000 ]- # 15 (O) - [ -1.056626470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.056626470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.182705190000000 ]- # 16 (O) - [ -2.535457490000000, -0.291892160000000, 0.660832400000000 ] - [ -0.291892160000000, -2.535457490000000, 0.660832400000000 ] - [ 0.319893010000000, 0.319893010000000, -1.467657520000000 ]- # 17 (O) - [ -2.535457490000000, 0.291892160000000, 0.660832400000000 ] - [ 0.291892160000000, -2.535457490000000, -0.660832400000000 ] - [ 0.319893010000000, -0.319893010000000, -1.467657520000000 ]- # 18 (O) - [ -2.535457490000000, -0.291892160000000, 0.660832400000000 ] - [ -0.291892160000000, -2.535457490000000, 0.660832400000000 ] - [ 0.319893010000000, 0.319893010000000, -1.467657520000000 ]dielectric_constant: - [ 3.749432050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.749432050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.455293730000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0211649400000000, 0.0000000000000000, -0.0000965100000000 ] - [ 0.0014964700000000, 0.0000000000000000, -0.0000001800000000 ] - [ -0.0002513500000000, 0.0000000000000000, -0.0000009300000000 ] - [ 0.0002521500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000944800000000, 0.0000000000000000, 0.0000004800000000 ] - [ 0.0000788700000000, 0.0000000000000000, 0.0000005600000000 ] - [ -0.0000485600000000, 0.0000000000000000, 0.0000001100000000 ] - [ 0.0000510000000000, 0.0000000000000000, 0.0000002100000000 ] - [ 0.0010467100000000, 0.0018656200000000, -0.0001668300000000 ] - [ 0.0010436400000000, -0.0018509200000000, 0.0001656800000000 ] - [ 0.0010467100000000, -0.0018656200000000, -0.0001668300000000 ] - [ 0.0010436400000000, 0.0018509200000000, 0.0001656800000000 ] - [ 0.0000033200000000, 0.0000181300000000, 0.0000092100000000 ] - [ 0.0000033400000000, -0.0000190700000000, -0.0000087700000000 ] - [ 0.0000033200000000, -0.0000181300000000, 0.0000092100000000 ] - [ 0.0000033400000000, 0.0000190700000000, -0.0000087700000000 ] - [ 0.0000184800000000, 0.0000000000000000, -0.0000032800000000 ] - [ 0.0000185600000000, 0.0000000000000000, -0.0003282600000000 ] - [ -0.0000005100000000, 0.0000000000000000, -0.0001302800000000 ] - [ -0.0000001700000000, 0.0000000000000000, -0.0002032600000000 ] - [ 0.0029343000000000, 0.0000000000000000, -0.0031430700000000 ] - [ 0.0029118600000000, 0.0000000000000000, 0.0027781700000000 ] - [ 0.0000049000000000, 0.0000000000000000, -0.0002887200000000 ] - [ 0.0000074200000000, 0.0000000000000000, -0.0000434700000000 ] - [ -0.0014950500000000, -0.0000062500000000, 0.0001596800000000 ] - [ 0.0006568000000000, 0.0000008800000000, 0.0001656800000000 ] - [ -0.0014950500000000, 0.0000062500000000, 0.0001596800000000 ] - [ 0.0006568000000000, -0.0000008800000000, 0.0001656800000000 ] - [ -0.0000798400000000, -0.0000000700000000, 0.0001669200000000 ] - [ 0.0000621800000000, -0.0000002100000000, 0.0001665600000000 ] - [ -0.0000798400000000, 0.0000000700000000, 0.0001669200000000 ] - [ 0.0000621800000000, 0.0000002100000000, 0.0001665600000000 ] - [ 0.0003096900000000, 0.0012924200000000, 0.0014602700000000 ] - [ 0.0003119600000000, -0.0012884300000000, -0.0014571700000000 ] - [ 0.0003096900000000, -0.0012924200000000, 0.0014602700000000 ] - [ 0.0003119600000000, 0.0012884300000000, -0.0014571700000000 ] - [ 0.0003497300000000, 0.0004764600000000, -0.0005057200000000 ] - [ 0.0003571600000000, -0.0004784700000000, 0.0005115400000000 ] - [ 0.0003497300000000, -0.0004764600000000, -0.0005057200000000 ] - [ 0.0003571600000000, 0.0004784700000000, 0.0005115400000000 ] - [ -0.0041661400000000, 0.0000000000000000, -0.0000051200000000 ] - [ 0.0026165600000000, 0.0000000000000000, 0.0000048300000000 ] - [ -0.0007755300000000, 0.0000000000000000, -0.0000019200000000 ] - [ 0.0007374100000000, 0.0000000000000000, -0.0000017200000000 ] - [ -0.0020930000000000, 0.0000000000000000, 0.0000132200000000 ] - [ 0.0006423100000000, 0.0000000000000000, -0.0000038600000000 ] - [ -0.0002693600000000, 0.0000000000000000, 0.0000026600000000 ] - [ 0.0002508900000000, 0.0000000000000000, 0.0000018500000000 ] - [ -0.0009443900000000, -0.0000010900000000, 0.0005473500000000 ] - [ 0.0008369700000000, 0.0000000500000000, 0.0005463000000000 ] - [ -0.0009443900000000, 0.0000010900000000, 0.0005473500000000 ] - [ 0.0008369700000000, -0.0000000500000000, 0.0005463000000000 ] - [ -0.0045207100000000, -0.0000186300000000, 0.0005687700000000 ] - [ 0.0012241400000000, 0.0000022900000000, 0.0005450700000000 ] - [ -0.0045207100000000, 0.0000186300000000, 0.0005687700000000 ] - [ 0.0012241400000000, -0.0000022900000000, 0.0005450700000000 ] - [ 0.0083368100000000, 0.0000000000000000, 0.0105965500000000 ] - [ 0.0082495200000000, 0.0000000000000000, -0.0115770100000000 ] - [ 0.0000819500000000, 0.0000000000000000, -0.0003688700000000 ] - [ 0.0000877300000000, 0.0000000000000000, -0.0007228400000000 ] - [ 0.0001183900000000, 0.0000000000000000, -0.0006500800000000 ] - [ 0.0001253800000000, 0.0000000000000000, -0.0004439600000000 ] - [ -0.0000244300000000, 0.0000000000000000, -0.0005613100000000 ] - [ -0.0000226600000000, 0.0000000000000000, -0.0005319100000000 ] - [ -0.0015276600000000, -0.0007880600000000, -0.0012091700000000 ] - [ 0.0013192700000000, 0.0021049600000000, 0.0029446300000000 ] - [ 0.0002389000000000, 0.0007063000000000, -0.0001384600000000 ] - [ 0.0007341000000000, 0.0002195200000000, 0.0001411300000000 ] - [ 0.0003999600000000, 0.0005163400000000, 0.0000285700000000 ] - [ 0.0005663000000000, 0.0004241400000000, -0.0002041900000000 ] - [ 0.0004352200000000, 0.0005892900000000, 0.0000451900000000 ] - [ 0.0005757300000000, 0.0004578700000000, -0.0000287800000000 ] - [ -0.0009398100000000, 0.0004447600000000, -0.0002764100000000 ] - [ -0.0001244200000000, 0.0005545000000000, 0.0002635300000000 ] - [ -0.0009775300000000, 0.0005508200000000, -0.0003588500000000 ] - [ 0.0000407900000000, 0.0004239100000000, 0.0005375900000000 ] - [ -0.0007827000000000, 0.0004849100000000, -0.0000014100000000 ] - [ -0.0000783000000000, 0.0006801500000000, 0.0001502300000000 ] - [ -0.0012763500000000, 0.0008963700000000, 0.0002640500000000 ] - [ 0.0010050300000000, -0.0013235000000000, -0.0018516900000000 ] - [ 0.0002389000000000, -0.0007063000000000, -0.0001384600000000 ] - [ 0.0007341000000000, -0.0002195200000000, 0.0001411300000000 ] - [ -0.0015276600000000, 0.0007880600000000, -0.0012091700000000 ] - [ 0.0013192700000000, -0.0021049600000000, 0.0029446300000000 ] - [ 0.0004352200000000, -0.0005892900000000, 0.0000451900000000 ] - [ 0.0005757300000000, -0.0004578700000000, -0.0000287800000000 ] - [ 0.0003999600000000, -0.0005163400000000, 0.0000285700000000 ] - [ 0.0005663000000000, -0.0004241400000000, -0.0002041900000000 ] - [ -0.0009775300000000, -0.0005508200000000, -0.0003588500000000 ] - [ 0.0000407900000000, -0.0004239100000000, 0.0005375900000000 ] - [ -0.0009398100000000, -0.0004447600000000, -0.0002764100000000 ] - [ -0.0001244200000000, -0.0005545000000000, 0.0002635300000000 ] - [ -0.0012763500000000, -0.0008963700000000, 0.0002640500000000 ] - [ 0.0010050300000000, 0.0013235000000000, -0.0018516900000000 ] - [ -0.0007827000000000, -0.0004849100000000, -0.0000014100000000 ] - [ -0.0000783000000000, -0.0006801500000000, 0.0001502300000000 ] - [ 0.0003258000000000, -0.0010963600000000, -0.0029683300000000 ] - [ -0.0025402200000000, 0.0017997000000000, 0.0011890700000000 ] - [ -0.0002773400000000, 0.0007933600000000, -0.0001594900000000 ] - [ -0.0007765200000000, 0.0003105100000000, 0.0001201500000000 ] - [ -0.0004431500000000, 0.0005885500000000, 0.0001821600000000 ] - [ -0.0006176000000000, 0.0004974800000000, -0.0000464400000000 ] - [ -0.0004434200000000, 0.0005623600000000, 0.0000126600000000 ] - [ -0.0005864900000000, 0.0004322300000000, -0.0000588800000000 ] - [ 0.0000894100000000, 0.0000000000000000, -0.0039903000000000 ] - [ -0.0001900600000000, 0.0000000000000000, 0.0035903600000000 ] - [ 0.0000077500000000, 0.0000000000000000, -0.0002786000000000 ] - [ 0.0000052700000000, 0.0000000000000000, -0.0001402200000000 ] - [ -0.0000102400000000, 0.0000000000000000, -0.0001908400000000 ] - [ -0.0000116000000000, 0.0000000000000000, -0.0002329200000000 ] - [ 0.0000019300000000, 0.0000000000000000, -0.0002037700000000 ] - [ 0.0000024000000000, 0.0000000000000000, -0.0002197300000000 ] - [ 0.0000706300000000, -0.0000005000000000, 0.0002040200000000 ] - [ -0.0000600200000000, -0.0000012300000000, 0.0002046400000000 ] - [ 0.0000706300000000, 0.0000005000000000, 0.0002040200000000 ] - [ -0.0000600200000000, 0.0000012300000000, 0.0002046400000000 ] - [ 0.0021835500000000, 0.0000034700000000, 0.0002061800000000 ] - [ -0.0006262500000000, -0.0000006400000000, 0.0002153800000000 ] - [ 0.0021835500000000, -0.0000034700000000, 0.0002061800000000 ] - [ -0.0006262500000000, 0.0000006400000000, 0.0002153800000000 ] - [ -0.0002773400000000, -0.0007933600000000, -0.0001594900000000 ] - [ -0.0007765200000000, -0.0003105100000000, 0.0001201500000000 ] - [ 0.0003258000000000, 0.0010963600000000, -0.0029683300000000 ] - [ -0.0025402200000000, -0.0017997000000000, 0.0011890700000000 ] - [ -0.0004434200000000, -0.0005623600000000, 0.0000126600000000 ] - [ -0.0005864900000000, -0.0004322300000000, -0.0000588800000000 ] - [ -0.0004431500000000, -0.0005885500000000, 0.0001821600000000 ] - [ -0.0006176000000000, -0.0004974800000000, -0.0000464400000000 ] - [ 0.0010604800000000, -0.0005956500000000, -0.0005241200000000 ] - [ 0.0000385600000000, -0.0004685700000000, 0.0003736500000000 ] - [ 0.0008975200000000, -0.0004658300000000, -0.0002513100000000 ] - [ 0.0000791800000000, -0.0005725900000000, 0.0002898200000000 ] - [ 0.0020357700000000, -0.0023334600000000, 0.0018644600000000 ] - [ -0.0002637200000000, -0.0001187100000000, -0.0002397000000000 ] - [ 0.0009413000000000, -0.0003366400000000, -0.0001334300000000 ] - [ 0.0002254100000000, -0.0005244400000000, 0.0000260000000000 ] - [ 0.0008975200000000, 0.0004658300000000, -0.0002513100000000 ] - [ 0.0000791800000000, 0.0005725900000000, 0.0002898200000000 ] - [ 0.0010604800000000, 0.0005956500000000, -0.0005241200000000 ] - [ 0.0000385600000000, 0.0004685700000000, 0.0003736500000000 ] - [ 0.0009413000000000, 0.0003366400000000, -0.0001334300000000 ] - [ 0.0002254100000000, 0.0005244400000000, 0.0000260000000000 ] - [ 0.0020357700000000, 0.0023334600000000, 0.0018644600000000 ] - [ -0.0002637200000000, 0.0001187100000000, -0.0002397000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0097733100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006264600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006260500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003760000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005338400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004147200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004146900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003752800000000 ] - [ -0.0001686000000000, 0.0001628500000000, -0.0009796600000000 ] - [ 0.0001686000000000, 0.0001628500000000, -0.0009796600000000 ] - [ -0.0001686000000000, -0.0001628500000000, -0.0009796600000000 ] - [ 0.0001686000000000, -0.0001628500000000, -0.0009796600000000 ] - [ 0.0000093700000000, -0.0000093600000000, 0.0004349600000000 ] - [ -0.0000093700000000, -0.0000093600000000, 0.0004349600000000 ] - [ 0.0000093700000000, 0.0000093600000000, 0.0004349600000000 ] - [ -0.0000093700000000, 0.0000093600000000, 0.0004349600000000 ] - [ 0.0000793200000000, 0.0000000000000000, 0.0003027500000000 ] - [ -0.0000793200000000, 0.0000000000000000, 0.0003027500000000 ] - [ 0.0000245000000000, 0.0000000000000000, 0.0001316800000000 ] - [ -0.0000245000000000, 0.0000000000000000, 0.0001316800000000 ] - [ -0.0027579000000000, 0.0000000000000000, 0.0001623300000000 ] - [ 0.0027579000000000, 0.0000000000000000, 0.0001623300000000 ] - [ -0.0002628100000000, 0.0000000000000000, -0.0005174700000000 ] - [ 0.0002628100000000, 0.0000000000000000, -0.0005174700000000 ] - [ 0.0000000000000000, 0.0027707500000000, 0.0004882800000000 ] - [ 0.0000000000000000, 0.0002626700000000, -0.0001872200000000 ] - [ 0.0000000000000000, -0.0027707500000000, 0.0004882800000000 ] - [ 0.0000000000000000, -0.0002626700000000, -0.0001872200000000 ] - [ 0.0000000000000000, -0.0000787000000000, 0.0006375100000000 ] - [ 0.0000000000000000, -0.0000249900000000, 0.0004663300000000 ] - [ 0.0000000000000000, 0.0000787000000000, 0.0006375100000000 ] - [ 0.0000000000000000, 0.0000249900000000, 0.0004663300000000 ] - [ 0.0006475200000000, 0.0013652600000000, 0.0010055400000000 ] - [ -0.0006475200000000, 0.0013652600000000, 0.0010055400000000 ] - [ 0.0006475200000000, -0.0013652600000000, 0.0010055400000000 ] - [ -0.0006475200000000, -0.0013652600000000, 0.0010055400000000 ] - [ -0.0013650000000000, -0.0006470600000000, 0.0010070100000000 ] - [ 0.0013650000000000, -0.0006470600000000, 0.0010070100000000 ] - [ -0.0013650000000000, 0.0006470600000000, 0.0010070100000000 ] - [ 0.0013650000000000, 0.0006470600000000, 0.0010070100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064048700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011089300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000045400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000043100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063411800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000097200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011024500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000125100000000 ] - [ 0.0000000000000000, 0.0008191700000000, 0.0016876100000000 ] - [ 0.0000000000000000, 0.0002762400000000, 0.0014534700000000 ] - [ 0.0000000000000000, -0.0008191700000000, 0.0016876100000000 ] - [ 0.0000000000000000, -0.0002762400000000, 0.0014534700000000 ] - [ 0.0000000000000000, -0.0094426900000000, 0.0010956000000000 ] - [ 0.0000000000000000, -0.0001821000000000, -0.0005423800000000 ] - [ 0.0000000000000000, 0.0094426900000000, 0.0010956000000000 ] - [ 0.0000000000000000, 0.0001821000000000, -0.0005423800000000 ] - [ 0.0095072400000000, 0.0000000000000000, -0.0000140900000000 ] - [ -0.0095072400000000, 0.0000000000000000, -0.0000140900000000 ] - [ 0.0001798700000000, 0.0000000000000000, -0.0016279800000000 ] - [ -0.0001798700000000, 0.0000000000000000, -0.0016279800000000 ] - [ -0.0008234800000000, 0.0000000000000000, 0.0005887800000000 ] - [ 0.0008234800000000, 0.0000000000000000, 0.0005887800000000 ] - [ -0.0002797700000000, 0.0000000000000000, 0.0003597300000000 ] - [ 0.0002797700000000, 0.0000000000000000, 0.0003597300000000 ] - [ -0.0005898600000000, -0.0000735500000000, -0.0003599100000000 ] - [ 0.0033709400000000, -0.0003506300000000, -0.0021782900000000 ] - [ 0.0004761600000000, 0.0007586300000000, 0.0001910800000000 ] - [ 0.0006552900000000, 0.0009677500000000, 0.0002334900000000 ] - [ 0.0007501000000000, 0.0004689500000000, -0.0001985000000000 ] - [ -0.0000737200000000, 0.0004661400000000, -0.0009301300000000 ] - [ 0.0006687200000000, 0.0003002300000000, -0.0003051400000000 ] - [ 0.0002844500000000, 0.0003655200000000, -0.0005136900000000 ] - [ -0.0007175100000000, 0.0003460300000000, -0.0002800300000000 ] - [ -0.0005473000000000, 0.0002658300000000, -0.0001721900000000 ] - [ -0.0006503100000000, 0.0007341000000000, -0.0004863700000000 ] - [ -0.0005460600000000, 0.0010877400000000, -0.0009036100000000 ] - [ -0.0002442600000000, 0.0005267000000000, 0.0002231000000000 ] - [ -0.0010838000000000, 0.0015939300000000, -0.0003322600000000 ] - [ -0.0000343800000000, 0.0003474300000000, 0.0002648200000000 ] - [ -0.0013577200000000, -0.0023493500000000, -0.0021593900000000 ] - [ 0.0004761600000000, -0.0007586300000000, 0.0001910800000000 ] - [ 0.0006552900000000, -0.0009677500000000, 0.0002334900000000 ] - [ -0.0005898600000000, 0.0000735500000000, -0.0003599100000000 ] - [ 0.0033709400000000, 0.0003506300000000, -0.0021782900000000 ] - [ 0.0006687200000000, -0.0003002300000000, -0.0003051400000000 ] - [ 0.0002844500000000, -0.0003655200000000, -0.0005136900000000 ] - [ 0.0007501000000000, -0.0004689500000000, -0.0001985000000000 ] - [ -0.0000737200000000, -0.0004661400000000, -0.0009301300000000 ] - [ -0.0006503100000000, -0.0007341000000000, -0.0004863700000000 ] - [ -0.0005460600000000, -0.0010877400000000, -0.0009036100000000 ] - [ -0.0007175100000000, -0.0003460300000000, -0.0002800300000000 ] - [ -0.0005473000000000, -0.0002658300000000, -0.0001721900000000 ] - [ -0.0000343800000000, -0.0003474300000000, 0.0002648200000000 ] - [ -0.0013577200000000, 0.0023493500000000, -0.0021593900000000 ] - [ -0.0002442600000000, -0.0005267000000000, 0.0002231000000000 ] - [ -0.0010838000000000, -0.0015939300000000, -0.0003322600000000 ] - [ -0.0033709400000000, -0.0003506300000000, -0.0021782900000000 ] - [ 0.0005898600000000, -0.0000735500000000, -0.0003599100000000 ] - [ -0.0006552900000000, 0.0009677500000000, 0.0002334900000000 ] - [ -0.0004761600000000, 0.0007586300000000, 0.0001910800000000 ] - [ 0.0000737200000000, 0.0004661400000000, -0.0009301300000000 ] - [ -0.0007501000000000, 0.0004689500000000, -0.0001985000000000 ] - [ -0.0002844500000000, 0.0003655200000000, -0.0005136900000000 ] - [ -0.0006687200000000, 0.0003002300000000, -0.0003051400000000 ] - [ -0.0001753900000000, 0.0000000000000000, 0.0035809700000000 ] - [ 0.0001753900000000, 0.0000000000000000, 0.0035809700000000 ] - [ 0.0001181400000000, 0.0000000000000000, 0.0009374800000000 ] - [ -0.0001181400000000, 0.0000000000000000, 0.0009374800000000 ] - [ 0.0000191700000000, 0.0000000000000000, -0.0013497800000000 ] - [ -0.0000191700000000, 0.0000000000000000, -0.0013497800000000 ] - [ -0.0000005300000000, 0.0000000000000000, -0.0011607500000000 ] - [ 0.0000005300000000, 0.0000000000000000, -0.0011607500000000 ] - [ 0.0000000000000000, -0.0000193900000000, -0.0009351300000000 ] - [ 0.0000000000000000, -0.0000016700000000, -0.0007360000000000 ] - [ 0.0000000000000000, 0.0000193900000000, -0.0009351300000000 ] - [ 0.0000000000000000, 0.0000016700000000, -0.0007360000000000 ] - [ 0.0000000000000000, 0.0001794200000000, 0.0040087800000000 ] - [ 0.0000000000000000, -0.0001169700000000, 0.0013852400000000 ] - [ 0.0000000000000000, -0.0001794200000000, 0.0040087800000000 ] - [ 0.0000000000000000, 0.0001169700000000, 0.0013852400000000 ] - [ -0.0006552900000000, -0.0009677500000000, 0.0002334900000000 ] - [ -0.0004761600000000, -0.0007586300000000, 0.0001910800000000 ] - [ -0.0033709400000000, 0.0003506300000000, -0.0021782900000000 ] - [ 0.0005898600000000, 0.0000735500000000, -0.0003599100000000 ] - [ -0.0002844500000000, -0.0003655200000000, -0.0005136900000000 ] - [ -0.0006687200000000, -0.0003002300000000, -0.0003051400000000 ] - [ 0.0000737200000000, -0.0004661400000000, -0.0009301300000000 ] - [ -0.0007501000000000, -0.0004689500000000, -0.0001985000000000 ] - [ 0.0005460600000000, -0.0010877400000000, -0.0009036100000000 ] - [ 0.0006503100000000, -0.0007341000000000, -0.0004863700000000 ] - [ 0.0005473000000000, -0.0002658300000000, -0.0001721900000000 ] - [ 0.0007175100000000, -0.0003460300000000, -0.0002800300000000 ] - [ 0.0013577200000000, 0.0023493500000000, -0.0021593900000000 ] - [ 0.0000343800000000, -0.0003474300000000, 0.0002648200000000 ] - [ 0.0010838000000000, -0.0015939300000000, -0.0003322600000000 ] - [ 0.0002442600000000, -0.0005267000000000, 0.0002231000000000 ] - [ 0.0005473000000000, 0.0002658300000000, -0.0001721900000000 ] - [ 0.0007175100000000, 0.0003460300000000, -0.0002800300000000 ] - [ 0.0005460600000000, 0.0010877400000000, -0.0009036100000000 ] - [ 0.0006503100000000, 0.0007341000000000, -0.0004863700000000 ] - [ 0.0010838000000000, 0.0015939300000000, -0.0003322600000000 ] - [ 0.0002442600000000, 0.0005267000000000, 0.0002231000000000 ] - [ 0.0013577200000000, -0.0023493500000000, -0.0021593900000000 ] - [ 0.0000343800000000, 0.0003474300000000, 0.0002648200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000178400000000, 0.0000000000000000, 0.0000788200000000 ] - [ 0.0000172000000000, 0.0000000000000000, -0.0000792700000000 ] - [ -0.0000013100000000, 0.0000000000000000, 0.0000248500000000 ] - [ -0.0000007600000000, 0.0000000000000000, -0.0000246100000000 ] - [ 0.0029092400000000, 0.0000000000000000, -0.0027474800000000 ] - [ 0.0029353100000000, 0.0000000000000000, 0.0027816700000000 ] - [ 0.0000061400000000, 0.0000000000000000, -0.0002628900000000 ] - [ 0.0000058200000000, 0.0000000000000000, 0.0002624100000000 ] - [ -0.0000785200000000, -0.0000001300000000, -0.0000001000000000 ] - [ 0.0000626900000000, 0.0000004400000000, 0.0000001000000000 ] - [ -0.0000785200000000, 0.0000001300000000, -0.0000001000000000 ] - [ 0.0000626900000000, -0.0000004400000000, 0.0000001000000000 ] - [ -0.0014933700000000, -0.0000063300000000, -0.0000038500000000 ] - [ 0.0006573000000000, 0.0000004100000000, 0.0000000300000000 ] - [ -0.0014933700000000, 0.0000063300000000, -0.0000038500000000 ] - [ 0.0006573000000000, -0.0000004100000000, 0.0000000300000000 ] - [ -0.0455753600000000, 0.0000000000000000, 0.0002111100000000 ] - [ 0.0009732600000000, 0.0000000000000000, -0.0001665600000000 ] - [ -0.0007264000000000, 0.0000000000000000, -0.0001668000000000 ] - [ 0.0006357300000000, 0.0000000000000000, -0.0001677300000000 ] - [ -0.0000322100000000, 0.0000000000000000, -0.0001667700000000 ] - [ 0.0000342500000000, 0.0000000000000000, -0.0001670500000000 ] - [ -0.0000232900000000, 0.0000000000000000, -0.0001662600000000 ] - [ 0.0000246800000000, 0.0000000000000000, -0.0001665700000000 ] - [ 0.0000343800000000, -0.0000773000000000, 0.0003492300000000 ] - [ 0.0000342200000000, 0.0000773600000000, -0.0000158000000000 ] - [ 0.0000343800000000, 0.0000773000000000, 0.0003492300000000 ] - [ 0.0000342200000000, -0.0000773600000000, -0.0000158000000000 ] - [ 0.0000137500000000, -0.0000849000000000, -0.0001901500000000 ] - [ 0.0000129000000000, 0.0000846600000000, 0.0005250800000000 ] - [ 0.0000137500000000, 0.0000849000000000, -0.0001901500000000 ] - [ 0.0000129000000000, -0.0000846600000000, 0.0005250800000000 ] - [ -0.0049152600000000, -0.0000125100000000, 0.0000064900000000 ] - [ 0.0022011500000000, 0.0000021300000000, -0.0000024000000000 ] - [ -0.0049152600000000, 0.0000125100000000, 0.0000064900000000 ] - [ 0.0022011500000000, -0.0000021300000000, -0.0000024000000000 ] - [ -0.0002168200000000, -0.0000019200000000, 0.0000002500000000 ] - [ 0.0002003300000000, -0.0000010500000000, 0.0000019100000000 ] - [ -0.0002168200000000, 0.0000019200000000, 0.0000002500000000 ] - [ 0.0002003300000000, 0.0000010500000000, 0.0000019100000000 ] - [ 0.0057673500000000, 0.0000000000000000, 0.0067619200000000 ] - [ 0.0058158300000000, 0.0000000000000000, -0.0068331700000000 ] - [ 0.0000925700000000, 0.0000000000000000, 0.0013668000000000 ] - [ 0.0000929600000000, 0.0000000000000000, -0.0013743400000000 ] - [ 0.0000150500000000, 0.0000000000000000, -0.0002063100000000 ] - [ 0.0000110100000000, 0.0000000000000000, 0.0002080500000000 ] - [ 0.0000011300000000, 0.0000000000000000, -0.0000796700000000 ] - [ -0.0000029200000000, 0.0000000000000000, 0.0000837200000000 ] - [ 0.0044700100000000, -0.0052761200000000, -0.0000733500000000 ] - [ 0.0044683100000000, 0.0052924500000000, 0.0011565600000000 ] - [ 0.0044700100000000, 0.0052761200000000, -0.0000733500000000 ] - [ 0.0044683100000000, -0.0052924500000000, 0.0011565600000000 ] - [ 0.0000026600000000, -0.0000310300000000, 0.0005935000000000 ] - [ -0.0000020400000000, 0.0000308200000000, 0.0005001200000000 ] - [ 0.0000026600000000, 0.0000310300000000, 0.0005935000000000 ] - [ -0.0000020400000000, -0.0000308200000000, 0.0005001200000000 ] - [ -0.0030955800000000, 0.0000000000000000, -0.0005426200000000 ] - [ 0.0017766000000000, 0.0000000000000000, -0.0005496800000000 ] - [ -0.0007966200000000, 0.0000000000000000, -0.0005479400000000 ] - [ 0.0009021700000000, 0.0000000000000000, -0.0005466000000000 ] - [ -0.0007098200000000, 0.0000000000000000, -0.0005626000000000 ] - [ 0.0008835000000000, 0.0000000000000000, -0.0005438000000000 ] - [ -0.0004429900000000, 0.0000000000000000, -0.0005484200000000 ] - [ 0.0004519700000000, 0.0000000000000000, -0.0005488000000000 ] - [ 0.0016430300000000, 0.0005580600000000, 0.0012538300000000 ] - [ -0.0005120100000000, 0.0006047800000000, -0.0006965800000000 ] - [ 0.0010296800000000, 0.0004464200000000, 0.0002350500000000 ] - [ 0.0000080200000000, 0.0005074000000000, -0.0003513800000000 ] - [ 0.0007926900000000, 0.0005347800000000, -0.0001308500000000 ] - [ 0.0001991000000000, 0.0004362700000000, 0.0001160700000000 ] - [ 0.0006771900000000, 0.0005866700000000, -0.0000758600000000 ] - [ 0.0003381200000000, 0.0004311300000000, 0.0000513900000000 ] - [ 0.0003525400000000, -0.0011918800000000, 0.0006330000000000 ] - [ -0.0019174500000000, 0.0015774700000000, -0.0009179200000000 ] - [ 0.0060420700000000, -0.0027719500000000, -0.0022862700000000 ] - [ -0.0025102300000000, 0.0003227300000000, -0.0005346600000000 ] - [ -0.0004646500000000, 0.0004969700000000, 0.0000243600000000 ] - [ -0.0005418900000000, 0.0005086100000000, 0.0000124800000000 ] - [ -0.0004679500000000, 0.0005173400000000, 0.0000008000000000 ] - [ -0.0005392500000000, 0.0004891000000000, 0.0000323200000000 ] - [ 0.0010296800000000, -0.0004464200000000, 0.0002350500000000 ] - [ 0.0000080200000000, -0.0005074000000000, -0.0003513800000000 ] - [ 0.0016430300000000, -0.0005580600000000, 0.0012538300000000 ] - [ -0.0005120100000000, -0.0006047800000000, -0.0006965800000000 ] - [ 0.0006771900000000, -0.0005866700000000, -0.0000758600000000 ] - [ 0.0003381200000000, -0.0004311300000000, 0.0000513900000000 ] - [ 0.0007926900000000, -0.0005347800000000, -0.0001308500000000 ] - [ 0.0001991000000000, -0.0004362700000000, 0.0001160700000000 ] - [ 0.0060420700000000, 0.0027719500000000, -0.0022862700000000 ] - [ -0.0025102300000000, -0.0003227300000000, -0.0005346600000000 ] - [ 0.0003525400000000, 0.0011918800000000, 0.0006330000000000 ] - [ -0.0019174500000000, -0.0015774700000000, -0.0009179200000000 ] - [ -0.0004679500000000, -0.0005173400000000, 0.0000008000000000 ] - [ -0.0005392500000000, -0.0004891000000000, 0.0000323200000000 ] - [ -0.0004646500000000, -0.0004969700000000, 0.0000243600000000 ] - [ -0.0005418900000000, -0.0005086100000000, 0.0000124800000000 ] - [ 0.0006285000000000, 0.0004509000000000, -0.0012853800000000 ] - [ -0.0015246500000000, 0.0004083700000000, 0.0006661500000000 ] - [ 0.0000207300000000, 0.0005604500000000, -0.0002703200000000 ] - [ -0.0009943500000000, 0.0004986000000000, 0.0003146200000000 ] - [ -0.0002273200000000, 0.0004805800000000, 0.0001026100000000 ] - [ -0.0008069800000000, 0.0005716600000000, -0.0001513900000000 ] - [ -0.0003430400000000, 0.0004313300000000, 0.0000502500000000 ] - [ -0.0006754400000000, 0.0005849200000000, -0.0000822100000000 ] - [ 0.0001757900000000, 0.0000000000000000, -0.0002188800000000 ] - [ -0.0000903700000000, 0.0000000000000000, -0.0002071600000000 ] - [ 0.0000396800000000, 0.0000000000000000, -0.0002127800000000 ] - [ -0.0000498400000000, 0.0000000000000000, -0.0002094900000000 ] - [ 0.0031000500000000, 0.0000000000000000, -0.0002418200000000 ] - [ -0.0008917400000000, 0.0000000000000000, -0.0002087400000000 ] - [ 0.0003339500000000, 0.0000000000000000, -0.0002211200000000 ] - [ -0.0003335700000000, 0.0000000000000000, -0.0002092400000000 ] - [ -0.0002652700000000, 0.0006156900000000, 0.0013382000000000 ] - [ -0.0002641300000000, -0.0006258000000000, -0.0009177300000000 ] - [ -0.0002652700000000, -0.0006156900000000, 0.0013382000000000 ] - [ -0.0002641300000000, 0.0006258000000000, -0.0009177300000000 ] - [ -0.0000065600000000, 0.0000192700000000, 0.0001354100000000 ] - [ -0.0000031000000000, -0.0000197100000000, 0.0003035000000000 ] - [ -0.0000065600000000, -0.0000192700000000, 0.0001354100000000 ] - [ -0.0000031000000000, 0.0000197100000000, 0.0003035000000000 ] - [ 0.0000207300000000, -0.0005604500000000, -0.0002703200000000 ] - [ -0.0009943500000000, -0.0004986000000000, 0.0003146200000000 ] - [ 0.0006285000000000, -0.0004509000000000, -0.0012853800000000 ] - [ -0.0015246500000000, -0.0004083700000000, 0.0006661500000000 ] - [ -0.0003430400000000, -0.0004313300000000, 0.0000502500000000 ] - [ -0.0006754400000000, -0.0005849200000000, -0.0000822100000000 ] - [ -0.0002273200000000, -0.0004805800000000, 0.0001026100000000 ] - [ -0.0008069800000000, -0.0005716600000000, -0.0001513900000000 ] - [ 0.0067744700000000, -0.0034644400000000, 0.0021619100000000 ] - [ -0.0014959600000000, -0.0007003200000000, 0.0005681100000000 ] - [ 0.0013639000000000, -0.0022004800000000, -0.0006019300000000 ] - [ -0.0008988500000000, 0.0005651900000000, 0.0009435300000000 ] - [ 0.0005353600000000, -0.0004886300000000, 0.0000361600000000 ] - [ 0.0004712600000000, -0.0005205000000000, 0.0000006500000000 ] - [ 0.0005415800000000, -0.0005093900000000, 0.0000105100000000 ] - [ 0.0004660000000000, -0.0004963200000000, 0.0000218600000000 ] - [ 0.0013639000000000, 0.0022004800000000, -0.0006019300000000 ] - [ -0.0008988500000000, -0.0005651900000000, 0.0009435300000000 ] - [ 0.0067744700000000, 0.0034644400000000, 0.0021619100000000 ] - [ -0.0014959600000000, 0.0007003200000000, 0.0005681100000000 ] - [ 0.0005415800000000, 0.0005093900000000, 0.0000105100000000 ] - [ 0.0004660000000000, 0.0004963200000000, 0.0000218600000000 ] - [ 0.0005353600000000, 0.0004886300000000, 0.0000361600000000 ] - [ 0.0004712600000000, 0.0005205000000000, 0.0000006500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001623900000000, 0.0000000000000000, 0.0004699800000000 ] - [ -0.0001623900000000, 0.0000000000000000, 0.0004699800000000 ] - [ 0.0000363500000000, 0.0000000000000000, 0.0002996200000000 ] - [ -0.0000363500000000, 0.0000000000000000, 0.0002996200000000 ] - [ -0.0029676000000000, 0.0000000000000000, 0.0003220500000000 ] - [ 0.0029676000000000, 0.0000000000000000, 0.0003220500000000 ] - [ -0.0001224900000000, 0.0000000000000000, -0.0003532400000000 ] - [ 0.0001224900000000, 0.0000000000000000, -0.0003532400000000 ] - [ 0.0000000000000000, -0.0001623900000000, 0.0004699800000000 ] - [ 0.0000000000000000, -0.0000363500000000, 0.0002996200000000 ] - [ 0.0000000000000000, 0.0001623900000000, 0.0004699800000000 ] - [ 0.0000000000000000, 0.0000363500000000, 0.0002996200000000 ] - [ 0.0000000000000000, 0.0029676000000000, 0.0003220500000000 ] - [ 0.0000000000000000, 0.0001224900000000, -0.0003532400000000 ] - [ 0.0000000000000000, -0.0029676000000000, 0.0003220500000000 ] - [ 0.0000000000000000, -0.0001224900000000, -0.0003532400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0457226300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006184500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006184500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004362700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004406500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001311100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001311100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000468800000000 ] - [ 0.0001806000000000, -0.0001806000000000, 0.0004251800000000 ] - [ -0.0001806000000000, -0.0001806000000000, 0.0004251800000000 ] - [ 0.0001806000000000, 0.0001806000000000, 0.0004251800000000 ] - [ -0.0001806000000000, 0.0001806000000000, 0.0004251800000000 ] - [ -0.0003585200000000, 0.0003585200000000, 0.0000075900000000 ] - [ 0.0003585200000000, 0.0003585200000000, 0.0000075900000000 ] - [ -0.0003585200000000, -0.0003585200000000, 0.0000075900000000 ] - [ 0.0003585200000000, -0.0003585200000000, 0.0000075900000000 ] - [ 0.0000000000000000, -0.0055298600000000, 0.0016104300000000 ] - [ 0.0000000000000000, -0.0001937600000000, 0.0000031500000000 ] - [ 0.0000000000000000, 0.0055298600000000, 0.0016104300000000 ] - [ 0.0000000000000000, 0.0001937600000000, 0.0000031500000000 ] - [ 0.0000000000000000, 0.0013499500000000, 0.0015991400000000 ] - [ 0.0000000000000000, 0.0003332000000000, 0.0003084400000000 ] - [ 0.0000000000000000, -0.0013499500000000, 0.0015991400000000 ] - [ 0.0000000000000000, -0.0003332000000000, 0.0003084400000000 ] - [ 0.0055298600000000, 0.0000000000000000, 0.0016104300000000 ] - [ -0.0055298600000000, 0.0000000000000000, 0.0016104300000000 ] - [ 0.0001937600000000, 0.0000000000000000, 0.0000031500000000 ] - [ -0.0001937600000000, 0.0000000000000000, 0.0000031500000000 ] - [ -0.0013499500000000, 0.0000000000000000, 0.0015991400000000 ] - [ 0.0013499500000000, 0.0000000000000000, 0.0015991400000000 ] - [ -0.0003332000000000, 0.0000000000000000, 0.0003084400000000 ] - [ 0.0003332000000000, 0.0000000000000000, 0.0003084400000000 ] - [ 0.0012330200000000, -0.0012330200000000, -0.0012607500000000 ] - [ -0.0012330200000000, -0.0012330200000000, -0.0012607500000000 ] - [ 0.0012330200000000, 0.0012330200000000, -0.0012607500000000 ] - [ -0.0012330200000000, 0.0012330200000000, -0.0012607500000000 ] - [ -0.0002913400000000, 0.0002913400000000, 0.0014605600000000 ] - [ 0.0002913400000000, 0.0002913400000000, 0.0014605600000000 ] - [ -0.0002913400000000, -0.0002913400000000, 0.0014605600000000 ] - [ 0.0002913400000000, -0.0002913400000000, 0.0014605600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034728700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001244900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001244900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000130400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0097481300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007422300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010581100000000 ] - [ 0.0009935000000000, 0.0009935000000000, -0.0009476800000000 ] - [ 0.0001948600000000, 0.0006035500000000, -0.0002154800000000 ] - [ 0.0006035500000000, 0.0001948600000000, -0.0002154800000000 ] - [ 0.0004247400000000, 0.0004247400000000, -0.0001783300000000 ] - [ -0.0011914600000000, -0.0011914600000000, -0.0014783100000000 ] - [ 0.0008143000000000, 0.0003840700000000, -0.0000990800000000 ] - [ 0.0003840700000000, 0.0008143000000000, -0.0000990800000000 ] - [ 0.0006206400000000, 0.0006206400000000, 0.0000666300000000 ] - [ -0.0003659900000000, 0.0010353000000000, 0.0003444200000000 ] - [ -0.0007863200000000, 0.0007863200000000, -0.0001534000000000 ] - [ -0.0021042500000000, 0.0021042500000000, 0.0044616600000000 ] - [ -0.0010353000000000, 0.0003659900000000, 0.0003444200000000 ] - [ -0.0007529900000000, 0.0004125600000000, -0.0003722800000000 ] - [ -0.0004587700000000, 0.0004587700000000, -0.0001353800000000 ] - [ -0.0007641300000000, 0.0007641300000000, -0.0007747600000000 ] - [ -0.0004125600000000, 0.0007529900000000, -0.0003722800000000 ] - [ 0.0006035500000000, -0.0001948600000000, -0.0002154800000000 ] - [ 0.0004247400000000, -0.0004247400000000, -0.0001783300000000 ] - [ 0.0009935000000000, -0.0009935000000000, -0.0009476800000000 ] - [ 0.0001948600000000, -0.0006035500000000, -0.0002154800000000 ] - [ 0.0003840700000000, -0.0008143000000000, -0.0000990800000000 ] - [ 0.0006206400000000, -0.0006206400000000, 0.0000666300000000 ] - [ -0.0011914600000000, 0.0011914600000000, -0.0014783100000000 ] - [ 0.0008143000000000, -0.0003840700000000, -0.0000990800000000 ] - [ -0.0021042500000000, -0.0021042500000000, 0.0044616600000000 ] - [ -0.0010353000000000, -0.0003659900000000, 0.0003444200000000 ] - [ -0.0003659900000000, -0.0010353000000000, 0.0003444200000000 ] - [ -0.0007863200000000, -0.0007863200000000, -0.0001534000000000 ] - [ -0.0007641300000000, -0.0007641300000000, -0.0007747600000000 ] - [ -0.0004125600000000, -0.0007529900000000, -0.0003722800000000 ] - [ -0.0007529900000000, -0.0004125600000000, -0.0003722800000000 ] - [ -0.0004587700000000, -0.0004587700000000, -0.0001353800000000 ] - [ -0.0009935000000000, 0.0009935000000000, -0.0009476800000000 ] - [ -0.0001948600000000, 0.0006035500000000, -0.0002154800000000 ] - [ -0.0006035500000000, 0.0001948600000000, -0.0002154800000000 ] - [ -0.0004247400000000, 0.0004247400000000, -0.0001783300000000 ] - [ 0.0011914600000000, -0.0011914600000000, -0.0014783100000000 ] - [ -0.0008143000000000, 0.0003840700000000, -0.0000990800000000 ] - [ -0.0003840700000000, 0.0008143000000000, -0.0000990800000000 ] - [ -0.0006206400000000, 0.0006206400000000, 0.0000666300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017036700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009687700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009687700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008059300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0128288600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002444300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002444300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003892400000000 ] - [ 0.0004789500000000, -0.0004789500000000, 0.0022524500000000 ] - [ -0.0004789500000000, -0.0004789500000000, 0.0022524500000000 ] - [ 0.0004789500000000, 0.0004789500000000, 0.0022524500000000 ] - [ -0.0004789500000000, 0.0004789500000000, 0.0022524500000000 ] - [ -0.0000551800000000, 0.0000551800000000, -0.0007087400000000 ] - [ 0.0000551800000000, 0.0000551800000000, -0.0007087400000000 ] - [ -0.0000551800000000, -0.0000551800000000, -0.0007087400000000 ] - [ 0.0000551800000000, -0.0000551800000000, -0.0007087400000000 ] - [ -0.0006035500000000, -0.0001948600000000, -0.0002154800000000 ] - [ -0.0004247400000000, -0.0004247400000000, -0.0001783300000000 ] - [ -0.0009935000000000, -0.0009935000000000, -0.0009476800000000 ] - [ -0.0001948600000000, -0.0006035500000000, -0.0002154800000000 ] - [ -0.0003840700000000, -0.0008143000000000, -0.0000990800000000 ] - [ -0.0006206400000000, -0.0006206400000000, 0.0000666300000000 ] - [ 0.0011914600000000, 0.0011914600000000, -0.0014783100000000 ] - [ -0.0008143000000000, -0.0003840700000000, -0.0000990800000000 ] - [ 0.0021042500000000, -0.0021042500000000, 0.0044616600000000 ] - [ 0.0010353000000000, -0.0003659900000000, 0.0003444200000000 ] - [ 0.0003659900000000, -0.0010353000000000, 0.0003444200000000 ] - [ 0.0007863200000000, -0.0007863200000000, -0.0001534000000000 ] - [ 0.0007641300000000, -0.0007641300000000, -0.0007747600000000 ] - [ 0.0004125600000000, -0.0007529900000000, -0.0003722800000000 ] - [ 0.0007529900000000, -0.0004125600000000, -0.0003722800000000 ] - [ 0.0004587700000000, -0.0004587700000000, -0.0001353800000000 ] - [ 0.0003659900000000, 0.0010353000000000, 0.0003444200000000 ] - [ 0.0007863200000000, 0.0007863200000000, -0.0001534000000000 ] - [ 0.0021042500000000, 0.0021042500000000, 0.0044616600000000 ] - [ 0.0010353000000000, 0.0003659900000000, 0.0003444200000000 ] - [ 0.0007529900000000, 0.0004125600000000, -0.0003722800000000 ] - [ 0.0004587700000000, 0.0004587700000000, -0.0001353800000000 ] - [ 0.0007641300000000, 0.0007641300000000, -0.0007747600000000 ] - [ 0.0004125600000000, 0.0007529900000000, -0.0003722800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001623200000000, 0.0000000000000000, -0.0004711600000000 ] - [ 0.0001623200000000, 0.0000000000000000, -0.0004711600000000 ] - [ -0.0000374100000000, 0.0000000000000000, -0.0002987100000000 ] - [ 0.0000374100000000, 0.0000000000000000, -0.0002987100000000 ] - [ 0.0029517400000000, 0.0000000000000000, -0.0003273300000000 ] - [ -0.0029517400000000, 0.0000000000000000, -0.0003273300000000 ] - [ 0.0001216500000000, 0.0000000000000000, 0.0003508500000000 ] - [ -0.0001216500000000, 0.0000000000000000, 0.0003508500000000 ] - [ 0.0000000000000000, 0.0001623200000000, -0.0004711600000000 ] - [ 0.0000000000000000, 0.0000374100000000, -0.0002987100000000 ] - [ 0.0000000000000000, -0.0001623200000000, -0.0004711600000000 ] - [ 0.0000000000000000, -0.0000374100000000, -0.0002987100000000 ] - [ 0.0000000000000000, -0.0029517400000000, -0.0003273300000000 ] - [ 0.0000000000000000, -0.0001216500000000, 0.0003508500000000 ] - [ 0.0000000000000000, 0.0029517400000000, -0.0003273300000000 ] - [ 0.0000000000000000, 0.0001216500000000, 0.0003508500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0441179400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002808400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002808400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000996300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007708500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004632200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004632200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003786600000000 ] - [ -0.0001830900000000, 0.0001830900000000, -0.0000906600000000 ] - [ 0.0001830900000000, 0.0001830900000000, -0.0000906600000000 ] - [ -0.0001830900000000, -0.0001830900000000, -0.0000906600000000 ] - [ 0.0001830900000000, -0.0001830900000000, -0.0000906600000000 ] - [ 0.0003575400000000, -0.0003575400000000, 0.0003264100000000 ] - [ -0.0003575400000000, -0.0003575400000000, 0.0003264100000000 ] - [ 0.0003575400000000, 0.0003575400000000, 0.0003264100000000 ] - [ -0.0003575400000000, 0.0003575400000000, 0.0003264100000000 ] - [ 0.0000000000000000, 0.0055697300000000, -0.0015921800000000 ] - [ 0.0000000000000000, 0.0001946500000000, -0.0000024100000000 ] - [ 0.0000000000000000, -0.0055697300000000, -0.0015921800000000 ] - [ 0.0000000000000000, -0.0001946500000000, -0.0000024100000000 ] - [ 0.0000000000000000, -0.0013484700000000, -0.0015950300000000 ] - [ 0.0000000000000000, -0.0003331500000000, -0.0003072600000000 ] - [ 0.0000000000000000, 0.0013484700000000, -0.0015950300000000 ] - [ 0.0000000000000000, 0.0003331500000000, -0.0003072600000000 ] - [ -0.0055697300000000, 0.0000000000000000, -0.0015921800000000 ] - [ 0.0055697300000000, 0.0000000000000000, -0.0015921800000000 ] - [ -0.0001946500000000, 0.0000000000000000, -0.0000024100000000 ] - [ 0.0001946500000000, 0.0000000000000000, -0.0000024100000000 ] - [ 0.0013484700000000, 0.0000000000000000, -0.0015950300000000 ] - [ -0.0013484700000000, 0.0000000000000000, -0.0015950300000000 ] - [ 0.0003331500000000, 0.0000000000000000, -0.0003072600000000 ] - [ -0.0003331500000000, 0.0000000000000000, -0.0003072600000000 ] - [ -0.0012070900000000, 0.0012070900000000, 0.0023561600000000 ] - [ 0.0012070900000000, 0.0012070900000000, 0.0023561600000000 ] - [ -0.0012070900000000, -0.0012070900000000, 0.0023561600000000 ] - [ 0.0012070900000000, -0.0012070900000000, 0.0023561600000000 ] - [ 0.0002894100000000, -0.0002894100000000, -0.0003774300000000 ] - [ -0.0002894100000000, -0.0002894100000000, -0.0003774300000000 ] - [ 0.0002894100000000, 0.0002894100000000, -0.0003774300000000 ] - [ -0.0002894100000000, 0.0002894100000000, -0.0003774300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0045940500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012215300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012215300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011080200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0107550200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003565500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003565500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000431400000000 ] - [ 0.0000018400000000, 0.0000018400000000, 0.0009305000000000 ] - [ 0.0008192100000000, 0.0004099800000000, 0.0001878000000000 ] - [ 0.0004099800000000, 0.0008192100000000, 0.0001878000000000 ] - [ 0.0005886300000000, 0.0005886300000000, 0.0001506200000000 ] - [ 0.0022030500000000, 0.0022030500000000, 0.0014498400000000 ] - [ 0.0002056200000000, 0.0006345600000000, 0.0000799600000000 ] - [ 0.0006345600000000, 0.0002056200000000, 0.0000799600000000 ] - [ 0.0003938800000000, 0.0003938800000000, -0.0000868200000000 ] - [ -0.0006560400000000, -0.0000142100000000, -0.0003256900000000 ] - [ -0.0002329100000000, 0.0002329100000000, 0.0001685300000000 ] - [ 0.0011400400000000, -0.0011400400000000, -0.0044225000000000 ] - [ 0.0000142100000000, 0.0006560400000000, -0.0003256900000000 ] - [ -0.0002558500000000, 0.0005942000000000, 0.0003979300000000 ] - [ -0.0005465000000000, 0.0005465000000000, 0.0001634200000000 ] - [ -0.0002445300000000, 0.0002445300000000, 0.0008019200000000 ] - [ -0.0005942000000000, 0.0002558500000000, 0.0003979300000000 ] - [ 0.0004099800000000, -0.0008192100000000, 0.0001878000000000 ] - [ 0.0005886300000000, -0.0005886300000000, 0.0001506200000000 ] - [ 0.0000018400000000, -0.0000018400000000, 0.0009305000000000 ] - [ 0.0008192100000000, -0.0004099800000000, 0.0001878000000000 ] - [ 0.0006345600000000, -0.0002056200000000, 0.0000799600000000 ] - [ 0.0003938800000000, -0.0003938800000000, -0.0000868200000000 ] - [ 0.0022030500000000, -0.0022030500000000, 0.0014498400000000 ] - [ 0.0002056200000000, -0.0006345600000000, 0.0000799600000000 ] - [ 0.0011400400000000, 0.0011400400000000, -0.0044225000000000 ] - [ 0.0000142100000000, -0.0006560400000000, -0.0003256900000000 ] - [ -0.0006560400000000, 0.0000142100000000, -0.0003256900000000 ] - [ -0.0002329100000000, -0.0002329100000000, 0.0001685300000000 ] - [ -0.0002445300000000, -0.0002445300000000, 0.0008019200000000 ] - [ -0.0005942000000000, -0.0002558500000000, 0.0003979300000000 ] - [ -0.0002558500000000, -0.0005942000000000, 0.0003979300000000 ] - [ -0.0005465000000000, -0.0005465000000000, 0.0001634200000000 ] - [ -0.0000018400000000, 0.0000018400000000, 0.0009305000000000 ] - [ -0.0008192100000000, 0.0004099800000000, 0.0001878000000000 ] - [ -0.0004099800000000, 0.0008192100000000, 0.0001878000000000 ] - [ -0.0005886300000000, 0.0005886300000000, 0.0001506200000000 ] - [ -0.0022030500000000, 0.0022030500000000, 0.0014498400000000 ] - [ -0.0002056200000000, 0.0006345600000000, 0.0000799600000000 ] - [ -0.0006345600000000, 0.0002056200000000, 0.0000799600000000 ] - [ -0.0003938800000000, 0.0003938800000000, -0.0000868200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012198100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005382300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005382300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003574800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0120517000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006704100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006704100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008157600000000 ] - [ -0.0004751700000000, 0.0004751700000000, -0.0018394600000000 ] - [ 0.0004751700000000, 0.0004751700000000, -0.0018394600000000 ] - [ -0.0004751700000000, -0.0004751700000000, -0.0018394600000000 ] - [ 0.0004751700000000, -0.0004751700000000, -0.0018394600000000 ] - [ 0.0000562300000000, -0.0000562300000000, 0.0011596100000000 ] - [ -0.0000562300000000, -0.0000562300000000, 0.0011596100000000 ] - [ 0.0000562300000000, 0.0000562300000000, 0.0011596100000000 ] - [ -0.0000562300000000, 0.0000562300000000, 0.0011596100000000 ] - [ -0.0004099800000000, -0.0008192100000000, 0.0001878000000000 ] - [ -0.0005886300000000, -0.0005886300000000, 0.0001506200000000 ] - [ -0.0000018400000000, -0.0000018400000000, 0.0009305000000000 ] - [ -0.0008192100000000, -0.0004099800000000, 0.0001878000000000 ] - [ -0.0006345600000000, -0.0002056200000000, 0.0000799600000000 ] - [ -0.0003938800000000, -0.0003938800000000, -0.0000868200000000 ] - [ -0.0022030500000000, -0.0022030500000000, 0.0014498400000000 ] - [ -0.0002056200000000, -0.0006345600000000, 0.0000799600000000 ] - [ -0.0011400400000000, 0.0011400400000000, -0.0044225000000000 ] - [ -0.0000142100000000, -0.0006560400000000, -0.0003256900000000 ] - [ 0.0006560400000000, 0.0000142100000000, -0.0003256900000000 ] - [ 0.0002329100000000, -0.0002329100000000, 0.0001685300000000 ] - [ 0.0002445300000000, -0.0002445300000000, 0.0008019200000000 ] - [ 0.0005942000000000, -0.0002558500000000, 0.0003979300000000 ] - [ 0.0002558500000000, -0.0005942000000000, 0.0003979300000000 ] - [ 0.0005465000000000, -0.0005465000000000, 0.0001634200000000 ] - [ 0.0006560400000000, -0.0000142100000000, -0.0003256900000000 ] - [ 0.0002329100000000, 0.0002329100000000, 0.0001685300000000 ] - [ -0.0011400400000000, -0.0011400400000000, -0.0044225000000000 ] - [ -0.0000142100000000, 0.0006560400000000, -0.0003256900000000 ] - [ 0.0002558500000000, 0.0005942000000000, 0.0003979300000000 ] - [ 0.0005465000000000, 0.0005465000000000, 0.0001634200000000 ] - [ 0.0002445300000000, 0.0002445300000000, 0.0008019200000000 ] - [ 0.0005942000000000, 0.0002558500000000, 0.0003979300000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003134100000000, 0.0004779400000000, 0.0006479000000000 ] - [ 0.0003088100000000, -0.0004778400000000, -0.0006465500000000 ] - [ 0.0003134100000000, -0.0004779400000000, 0.0006479000000000 ] - [ 0.0003088100000000, 0.0004778400000000, -0.0006465500000000 ] - [ 0.0003532900000000, 0.0012891900000000, -0.0013650500000000 ] - [ 0.0003526100000000, -0.0012932400000000, 0.0013658500000000 ] - [ 0.0003532900000000, -0.0012891900000000, -0.0013650500000000 ] - [ 0.0003526100000000, 0.0012932400000000, 0.0013658500000000 ] - [ -0.0020913700000000, 0.0000000000000000, 0.0000088000000000 ] - [ 0.0006427000000000, 0.0000000000000000, -0.0000026700000000 ] - [ -0.0002704800000000, 0.0000000000000000, 0.0000011500000000 ] - [ 0.0002512100000000, 0.0000000000000000, -0.0000003000000000 ] - [ -0.0041663800000000, 0.0000000000000000, -0.0000066600000000 ] - [ 0.0026191300000000, 0.0000000000000000, 0.0000027400000000 ] - [ -0.0007760600000000, 0.0000000000000000, 0.0000000600000000 ] - [ 0.0007364700000000, 0.0000000000000000, -0.0000002300000000 ] - [ -0.0049149100000000, 0.0000091100000000, -0.0001773200000000 ] - [ 0.0022024100000000, -0.0000034400000000, -0.0001663900000000 ] - [ -0.0049149100000000, -0.0000091100000000, -0.0001773200000000 ] - [ 0.0022024100000000, 0.0000034400000000, -0.0001663900000000 ] - [ -0.0002174800000000, 0.0000004300000000, -0.0001643800000000 ] - [ 0.0002012400000000, 0.0000004800000000, -0.0001670500000000 ] - [ -0.0002174800000000, -0.0000004300000000, -0.0001643800000000 ] - [ 0.0002012400000000, -0.0000004800000000, -0.0001670500000000 ] - [ 0.0057680000000000, 0.0000000000000000, 0.0056780600000000 ] - [ 0.0058135600000000, 0.0000000000000000, -0.0054198900000000 ] - [ 0.0000932300000000, 0.0000000000000000, 0.0003608700000000 ] - [ 0.0000872900000000, 0.0000000000000000, -0.0000272800000000 ] - [ 0.0000127300000000, 0.0000000000000000, -0.0011801500000000 ] - [ 0.0000128500000000, 0.0000000000000000, 0.0015191700000000 ] - [ -0.0000022700000000, 0.0000000000000000, -0.0001642700000000 ] - [ -0.0000017400000000, 0.0000000000000000, 0.0004991800000000 ] - [ -0.1175090000000000, 0.0000000000000000, -0.0004190400000000 ] - [ 0.0113121900000000, 0.0000000000000000, -0.0000048400000000 ] - [ -0.0044131000000000, 0.0000000000000000, -0.0000111300000000 ] - [ 0.0035162200000000, 0.0000000000000000, 0.0000008600000000 ] - [ -0.0009497700000000, 0.0000000000000000, 0.0000037900000000 ] - [ 0.0009242700000000, 0.0000000000000000, 0.0000032900000000 ] - [ -0.0004396200000000, 0.0000000000000000, 0.0000034600000000 ] - [ 0.0004526900000000, 0.0000000000000000, 0.0000025600000000 ] - [ 0.0081535800000000, 0.0122688700000000, 0.0037858700000000 ] - [ 0.0081660600000000, -0.0123558700000000, -0.0038019200000000 ] - [ 0.0081535800000000, -0.0122688700000000, 0.0037858700000000 ] - [ 0.0081660600000000, 0.0123558700000000, -0.0038019200000000 ] - [ 0.0000040100000000, 0.0002463900000000, -0.0000294600000000 ] - [ 0.0000026100000000, -0.0002446800000000, 0.0000353700000000 ] - [ 0.0000040100000000, -0.0002463900000000, -0.0000294600000000 ] - [ 0.0000026100000000, 0.0002446800000000, 0.0000353700000000 ] - [ 0.0340601300000000, 0.0000000000000000, -0.0181620600000000 ] - [ 0.0343199500000000, 0.0000000000000000, 0.0195424800000000 ] - [ 0.0007056100000000, 0.0000000000000000, -0.0001648000000000 ] - [ 0.0006947400000000, 0.0000000000000000, 0.0012607400000000 ] - [ -0.0000108200000000, 0.0000000000000000, 0.0018463300000000 ] - [ -0.0000157100000000, 0.0000000000000000, -0.0007366000000000 ] - [ -0.0000122500000000, 0.0000000000000000, 0.0008486800000000 ] - [ -0.0000172000000000, 0.0000000000000000, 0.0002606000000000 ] - [ -0.0321368100000000, 0.0000639800000000, -0.0005248400000000 ] - [ 0.0063369800000000, -0.0000112000000000, -0.0005529600000000 ] - [ -0.0321368100000000, -0.0000639800000000, -0.0005248400000000 ] - [ 0.0063369800000000, 0.0000112000000000, -0.0005529600000000 ] - [ -0.0013522300000000, -0.0000008300000000, -0.0005520900000000 ] - [ 0.0013862700000000, -0.0000007800000000, -0.0005484500000000 ] - [ -0.0013522300000000, 0.0000008300000000, -0.0005520900000000 ] - [ 0.0013862700000000, 0.0000007800000000, -0.0005484500000000 ] - [ 0.0198954200000000, 0.0076768000000000, 0.0028582600000000 ] - [ -0.0039269600000000, -0.0005755900000000, -0.0016396300000000 ] - [ 0.0046416700000000, -0.0012350400000000, 0.0024973000000000 ] - [ -0.0022998900000000, 0.0010072700000000, -0.0016890500000000 ] - [ 0.0011677700000000, 0.0008192200000000, -0.0002790200000000 ] - [ -0.0001588000000000, 0.0001863400000000, 0.0002473300000000 ] - [ 0.0008925100000000, 0.0005472700000000, -0.0000374700000000 ] - [ 0.0001203500000000, 0.0004687700000000, 0.0000266500000000 ] - [ 0.0054257100000000, 0.0034487100000000, 0.0007393300000000 ] - [ -0.0089737900000000, 0.0040861300000000, -0.0028497800000000 ] - [ 0.0004217000000000, 0.0025915800000000, 0.0001507000000000 ] - [ -0.0019617600000000, -0.0006999000000000, 0.0001605300000000 ] - [ -0.0001629300000000, 0.0003297700000000, 0.0001944600000000 ] - [ -0.0008474400000000, 0.0006758800000000, -0.0001616800000000 ] - [ -0.0003646100000000, 0.0005345400000000, 0.0000691300000000 ] - [ -0.0006430700000000, 0.0004734900000000, -0.0000515200000000 ] - [ 0.0198954200000000, -0.0076768000000000, 0.0028582600000000 ] - [ -0.0039269600000000, 0.0005755900000000, -0.0016396300000000 ] - [ 0.0046416700000000, 0.0012350400000000, 0.0024973000000000 ] - [ -0.0022998900000000, -0.0010072700000000, -0.0016890500000000 ] - [ 0.0011677700000000, -0.0008192200000000, -0.0002790200000000 ] - [ -0.0001588000000000, -0.0001863400000000, 0.0002473300000000 ] - [ 0.0008925100000000, -0.0005472700000000, -0.0000374700000000 ] - [ 0.0001203500000000, -0.0004687700000000, 0.0000266500000000 ] - [ 0.0054257100000000, -0.0034487100000000, 0.0007393300000000 ] - [ -0.0089737900000000, -0.0040861300000000, -0.0028497800000000 ] - [ 0.0004217000000000, -0.0025915800000000, 0.0001507000000000 ] - [ -0.0019617600000000, 0.0006999000000000, 0.0001605300000000 ] - [ -0.0001629300000000, -0.0003297700000000, 0.0001944600000000 ] - [ -0.0008474400000000, -0.0006758800000000, -0.0001616800000000 ] - [ -0.0003646100000000, -0.0005345400000000, 0.0000691300000000 ] - [ -0.0006430700000000, -0.0004734900000000, -0.0000515200000000 ] - [ 0.0186013100000000, -0.0069588600000000, -0.0031346100000000 ] - [ -0.0049448600000000, 0.0016044200000000, 0.0016200900000000 ] - [ 0.0036153100000000, 0.0022731300000000, -0.0025009700000000 ] - [ -0.0033063700000000, -0.0000002700000000, 0.0016663000000000 ] - [ 0.0001523100000000, 0.0001950300000000, 0.0002578200000000 ] - [ -0.0011704200000000, 0.0008282400000000, -0.0002701300000000 ] - [ -0.0001246800000000, 0.0004676400000000, 0.0000148500000000 ] - [ -0.0008935600000000, 0.0005451500000000, -0.0000519500000000 ] - [ 0.0012971100000000, 0.0000011100000000, -0.0002245400000000 ] - [ -0.0004588700000000, 0.0000025700000000, -0.0002120100000000 ] - [ 0.0012971100000000, -0.0000011100000000, -0.0002245400000000 ] - [ -0.0004588700000000, -0.0000025700000000, -0.0002120100000000 ] - [ 0.0015094800000000, -0.0000012700000000, -0.0002151200000000 ] - [ -0.0011015400000000, -0.0000010100000000, -0.0002143700000000 ] - [ 0.0015094800000000, 0.0000012700000000, -0.0002151200000000 ] - [ -0.0011015400000000, 0.0000010100000000, -0.0002143700000000 ] - [ -0.0014439600000000, 0.0000000000000000, 0.0079369800000000 ] - [ -0.0014462300000000, 0.0000000000000000, -0.0075242100000000 ] - [ 0.0000106100000000, 0.0000000000000000, 0.0011522600000000 ] - [ 0.0000141600000000, 0.0000000000000000, -0.0007304800000000 ] - [ -0.0003745200000000, 0.0000000000000000, -0.0017996100000000 ] - [ -0.0003673000000000, 0.0000000000000000, 0.0022295600000000 ] - [ -0.0000048100000000, 0.0000000000000000, -0.0001208100000000 ] - [ 0.0000007200000000, 0.0000000000000000, 0.0005529900000000 ] - [ 0.0186013100000000, 0.0069588600000000, -0.0031346100000000 ] - [ -0.0049448600000000, -0.0016044200000000, 0.0016200900000000 ] - [ 0.0036153100000000, -0.0022731300000000, -0.0025009700000000 ] - [ -0.0033063700000000, 0.0000002700000000, 0.0016663000000000 ] - [ 0.0001523100000000, -0.0001950300000000, 0.0002578200000000 ] - [ -0.0011704200000000, -0.0008282400000000, -0.0002701300000000 ] - [ -0.0001246800000000, -0.0004676400000000, 0.0000148500000000 ] - [ -0.0008935600000000, -0.0005451500000000, -0.0000519500000000 ] - [ 0.0060192300000000, 0.0021479700000000, -0.0003770100000000 ] - [ -0.0079605200000000, 0.0030761200000000, 0.0028615400000000 ] - [ 0.0014279400000000, 0.0015767900000000, -0.0001226800000000 ] - [ -0.0009412600000000, -0.0017152000000000, -0.0001384400000000 ] - [ 0.0008427000000000, -0.0006758100000000, -0.0001684200000000 ] - [ 0.0001660400000000, -0.0003330400000000, 0.0001882800000000 ] - [ 0.0006447400000000, -0.0004787700000000, -0.0000473800000000 ] - [ 0.0003722400000000, -0.0005418100000000, 0.0000749100000000 ] - [ 0.0060192300000000, -0.0021479700000000, -0.0003770100000000 ] - [ -0.0079605200000000, -0.0030761200000000, 0.0028615400000000 ] - [ 0.0014279400000000, -0.0015767900000000, -0.0001226800000000 ] - [ -0.0009412600000000, 0.0017152000000000, -0.0001384400000000 ] - [ 0.0008427000000000, 0.0006758100000000, -0.0001684200000000 ] - [ 0.0001660400000000, 0.0003330400000000, 0.0001882800000000 ] - [ 0.0006447400000000, 0.0004787700000000, -0.0000473800000000 ] - [ 0.0003722400000000, 0.0005418100000000, 0.0000749100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014583500000000, 0.0005077900000000, 0.0010054400000000 ] - [ -0.0014583500000000, 0.0005077900000000, 0.0010054400000000 ] - [ 0.0014583500000000, -0.0005077900000000, 0.0010054400000000 ] - [ -0.0014583500000000, -0.0005077900000000, 0.0010054400000000 ] - [ -0.0005098000000000, -0.0014596600000000, 0.0010030700000000 ] - [ 0.0005098000000000, -0.0014596600000000, 0.0010030700000000 ] - [ -0.0005098000000000, 0.0014596600000000, 0.0010030700000000 ] - [ 0.0005098000000000, 0.0014596600000000, 0.0010030700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063378000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000080000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011034100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000060600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064021600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011029900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000075500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000037900000000 ] - [ 0.0000000000000000, -0.0068199600000000, 0.0014328700000000 ] - [ 0.0000000000000000, -0.0013725800000000, -0.0001648900000000 ] - [ 0.0000000000000000, 0.0068199600000000, 0.0014328700000000 ] - [ 0.0000000000000000, 0.0013725800000000, -0.0001648900000000 ] - [ 0.0000000000000000, 0.0002067800000000, 0.0014317400000000 ] - [ 0.0000000000000000, 0.0000800900000000, 0.0001421100000000 ] - [ 0.0000000000000000, -0.0002067800000000, 0.0014317400000000 ] - [ 0.0000000000000000, -0.0000800900000000, 0.0001421100000000 ] - [ 0.0067766300000000, 0.0000000000000000, 0.0017681700000000 ] - [ -0.0067766300000000, 0.0000000000000000, 0.0017681700000000 ] - [ 0.0013722500000000, 0.0000000000000000, 0.0001680200000000 ] - [ -0.0013722500000000, 0.0000000000000000, 0.0001680200000000 ] - [ -0.0002089100000000, 0.0000000000000000, 0.0017623300000000 ] - [ 0.0002089100000000, 0.0000000000000000, 0.0017623300000000 ] - [ -0.0000804100000000, 0.0000000000000000, 0.0004712200000000 ] - [ 0.0000804100000000, 0.0000000000000000, 0.0004712200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1109169200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088669500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0088663700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019897300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038082100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026590900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026600100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019114700000000 ] - [ 0.0038037800000000, -0.0037851600000000, -0.0155098000000000 ] - [ -0.0038037800000000, -0.0037851600000000, -0.0155098000000000 ] - [ 0.0038037800000000, 0.0037851600000000, -0.0155098000000000 ] - [ -0.0038037800000000, 0.0037851600000000, -0.0155098000000000 ] - [ -0.0000340800000000, 0.0000314300000000, 0.0027406100000000 ] - [ 0.0000340800000000, 0.0000314300000000, 0.0027406100000000 ] - [ -0.0000340800000000, -0.0000314300000000, 0.0027406100000000 ] - [ 0.0000340800000000, -0.0000314300000000, 0.0027406100000000 ] - [ -0.0281110400000000, 0.0000000000000000, 0.0087114600000000 ] - [ 0.0281110400000000, 0.0000000000000000, 0.0087114600000000 ] - [ -0.0001643600000000, 0.0000000000000000, -0.0004698100000000 ] - [ 0.0001643600000000, 0.0000000000000000, -0.0004698100000000 ] - [ 0.0009828300000000, 0.0000000000000000, 0.0038528000000000 ] - [ -0.0009828300000000, 0.0000000000000000, 0.0038528000000000 ] - [ 0.0006900600000000, 0.0000000000000000, 0.0024383000000000 ] - [ -0.0006900600000000, 0.0000000000000000, 0.0024383000000000 ] - [ 0.0000000000000000, 0.0279808000000000, 0.0076155200000000 ] - [ 0.0000000000000000, 0.0001670400000000, -0.0015577900000000 ] - [ 0.0000000000000000, -0.0279808000000000, 0.0076155200000000 ] - [ 0.0000000000000000, -0.0001670400000000, -0.0015577900000000 ] - [ 0.0000000000000000, -0.0009831500000000, 0.0027689400000000 ] - [ 0.0000000000000000, -0.0006920800000000, 0.0013478400000000 ] - [ 0.0000000000000000, 0.0009831500000000, 0.0027689400000000 ] - [ 0.0000000000000000, 0.0006920800000000, 0.0013478400000000 ] - [ -0.0011962300000000, -0.0030002100000000, 0.0120203600000000 ] - [ -0.0014009400000000, 0.0009444700000000, 0.0025220200000000 ] - [ 0.0046043900000000, 0.0060441600000000, 0.0044221900000000 ] - [ 0.0005051400000000, 0.0001559800000000, 0.0013429800000000 ] - [ 0.0002094200000000, 0.0004927400000000, -0.0016200600000000 ] - [ 0.0005131100000000, 0.0005763300000000, -0.0012132100000000 ] - [ -0.0000315400000000, -0.0001663900000000, -0.0011225200000000 ] - [ 0.0002457700000000, 0.0001004800000000, -0.0008672000000000 ] - [ -0.0037004000000000, 0.0024649000000000, 0.0123886200000000 ] - [ 0.0050197700000000, -0.0035854700000000, 0.0044405300000000 ] - [ -0.0000730400000000, 0.0024157800000000, 0.0025526800000000 ] - [ -0.0008622300000000, 0.0005090300000000, 0.0013686800000000 ] - [ -0.0005232700000000, 0.0008043400000000, -0.0015926700000000 ] - [ -0.0011812800000000, 0.0010457700000000, -0.0010947300000000 ] - [ -0.0004397000000000, 0.0005034700000000, -0.0011895200000000 ] - [ -0.0009157900000000, 0.0007713000000000, -0.0008406900000000 ] - [ -0.0011962300000000, 0.0030002100000000, 0.0120203600000000 ] - [ -0.0014009400000000, -0.0009444700000000, 0.0025220200000000 ] - [ 0.0046043900000000, -0.0060441600000000, 0.0044221900000000 ] - [ 0.0005051400000000, -0.0001559800000000, 0.0013429800000000 ] - [ 0.0002094200000000, -0.0004927400000000, -0.0016200600000000 ] - [ 0.0005131100000000, -0.0005763300000000, -0.0012132100000000 ] - [ -0.0000315400000000, 0.0001663900000000, -0.0011225200000000 ] - [ 0.0002457700000000, -0.0001004800000000, -0.0008672000000000 ] - [ -0.0037004000000000, -0.0024649000000000, 0.0123886200000000 ] - [ 0.0050197700000000, 0.0035854700000000, 0.0044405300000000 ] - [ -0.0000730400000000, -0.0024157800000000, 0.0025526800000000 ] - [ -0.0008622300000000, -0.0005090300000000, 0.0013686800000000 ] - [ -0.0005232700000000, -0.0008043400000000, -0.0015926700000000 ] - [ -0.0011812800000000, -0.0010457700000000, -0.0010947300000000 ] - [ -0.0004397000000000, -0.0005034700000000, -0.0011895200000000 ] - [ -0.0009157900000000, -0.0007713000000000, -0.0008406900000000 ] - [ 0.0011962300000000, -0.0030002100000000, 0.0120203600000000 ] - [ 0.0014009400000000, 0.0009444700000000, 0.0025220200000000 ] - [ -0.0046043900000000, 0.0060441600000000, 0.0044221900000000 ] - [ -0.0005051400000000, 0.0001559800000000, 0.0013429800000000 ] - [ -0.0002094200000000, 0.0004927400000000, -0.0016200600000000 ] - [ -0.0005131100000000, 0.0005763300000000, -0.0012132100000000 ] - [ 0.0000315400000000, -0.0001663900000000, -0.0011225200000000 ] - [ -0.0002457700000000, 0.0001004800000000, -0.0008672000000000 ] - [ 0.0000000000000000, -0.0013799800000000, -0.0059133300000000 ] - [ 0.0000000000000000, -0.0000422100000000, 0.0003470100000000 ] - [ 0.0000000000000000, 0.0013799800000000, -0.0059133300000000 ] - [ 0.0000000000000000, 0.0000422100000000, 0.0003470100000000 ] - [ 0.0000000000000000, 0.0014646900000000, -0.0038036000000000 ] - [ 0.0000000000000000, 0.0006425800000000, -0.0019637400000000 ] - [ 0.0000000000000000, -0.0014646900000000, -0.0038036000000000 ] - [ 0.0000000000000000, -0.0006425800000000, -0.0019637400000000 ] - [ 0.0013847700000000, 0.0000000000000000, -0.0054732700000000 ] - [ -0.0013847700000000, 0.0000000000000000, -0.0054732700000000 ] - [ 0.0000429500000000, 0.0000000000000000, 0.0007852700000000 ] - [ -0.0000429500000000, 0.0000000000000000, 0.0007852700000000 ] - [ -0.0014604800000000, 0.0000000000000000, -0.0033634600000000 ] - [ 0.0014604800000000, 0.0000000000000000, -0.0033634600000000 ] - [ -0.0006459600000000, 0.0000000000000000, -0.0015325500000000 ] - [ 0.0006459600000000, 0.0000000000000000, -0.0015325500000000 ] - [ 0.0011962300000000, 0.0030002100000000, 0.0120203600000000 ] - [ 0.0014009400000000, -0.0009444700000000, 0.0025220200000000 ] - [ -0.0046043900000000, -0.0060441600000000, 0.0044221900000000 ] - [ -0.0005051400000000, -0.0001559800000000, 0.0013429800000000 ] - [ -0.0002094200000000, -0.0004927400000000, -0.0016200600000000 ] - [ -0.0005131100000000, -0.0005763300000000, -0.0012132100000000 ] - [ 0.0000315400000000, 0.0001663900000000, -0.0011225200000000 ] - [ -0.0002457700000000, -0.0001004800000000, -0.0008672000000000 ] - [ 0.0037004000000000, -0.0024649000000000, 0.0123886200000000 ] - [ -0.0050197700000000, 0.0035854700000000, 0.0044405300000000 ] - [ 0.0000730400000000, -0.0024157800000000, 0.0025526800000000 ] - [ 0.0008622300000000, -0.0005090300000000, 0.0013686800000000 ] - [ 0.0005232700000000, -0.0008043400000000, -0.0015926700000000 ] - [ 0.0011812800000000, -0.0010457700000000, -0.0010947300000000 ] - [ 0.0004397000000000, -0.0005034700000000, -0.0011895200000000 ] - [ 0.0009157900000000, -0.0007713000000000, -0.0008406900000000 ] - [ 0.0037004000000000, 0.0024649000000000, 0.0123886200000000 ] - [ -0.0050197700000000, -0.0035854700000000, 0.0044405300000000 ] - [ 0.0000730400000000, 0.0024157800000000, 0.0025526800000000 ] - [ 0.0008622300000000, 0.0005090300000000, 0.0013686800000000 ] - [ 0.0005232700000000, 0.0008043400000000, -0.0015926700000000 ] - [ 0.0011812800000000, 0.0010457700000000, -0.0010947300000000 ] - [ 0.0004397000000000, 0.0005034700000000, -0.0011895200000000 ] - [ 0.0009157900000000, 0.0007713000000000, -0.0008406900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009442600000000, -0.0000001000000000, -0.0000012200000000 ] - [ 0.0008370600000000, 0.0000000000000000, -0.0000016800000000 ] - [ -0.0009442600000000, 0.0000001000000000, -0.0000012200000000 ] - [ 0.0008370600000000, 0.0000000000000000, -0.0000016800000000 ] - [ -0.0045214600000000, 0.0000261100000000, -0.0000006100000000 ] - [ 0.0012242100000000, -0.0000040700000000, 0.0000047100000000 ] - [ -0.0045214600000000, -0.0000261100000000, -0.0000006100000000 ] - [ 0.0012242100000000, 0.0000040700000000, 0.0000047100000000 ] - [ 0.0001220600000000, 0.0000000000000000, -0.0008234300000000 ] - [ 0.0001225600000000, 0.0000000000000000, 0.0008190300000000 ] - [ -0.0000236700000000, 0.0000000000000000, -0.0002798200000000 ] - [ -0.0000230200000000, 0.0000000000000000, 0.0002785000000000 ] - [ 0.0083122500000000, 0.0000000000000000, 0.0095301600000000 ] - [ 0.0082727600000000, 0.0000000000000000, -0.0094198500000000 ] - [ 0.0000828200000000, 0.0000000000000000, 0.0001837900000000 ] - [ 0.0000892100000000, 0.0000000000000000, -0.0001819200000000 ] - [ 0.0044771900000000, -0.0053112500000000, 0.0010620400000000 ] - [ 0.0044618800000000, 0.0052547400000000, -0.0013776800000000 ] - [ 0.0044771900000000, 0.0053112500000000, 0.0010620400000000 ] - [ 0.0044618800000000, -0.0052547400000000, -0.0013776800000000 ] - [ 0.0000007500000000, -0.0000296800000000, -0.0004574700000000 ] - [ 0.0000014900000000, 0.0000304900000000, 0.0001230800000000 ] - [ 0.0000007500000000, 0.0000296800000000, -0.0004574700000000 ] - [ 0.0000014900000000, -0.0000304900000000, 0.0001230800000000 ] - [ -0.0030954400000000, 0.0000000000000000, 0.0001728000000000 ] - [ 0.0017745300000000, 0.0000000000000000, 0.0001628400000000 ] - [ -0.0007940800000000, 0.0000000000000000, 0.0001671200000000 ] - [ 0.0008993100000000, 0.0000000000000000, 0.0001649700000000 ] - [ -0.0007079800000000, 0.0000000000000000, 0.0001340600000000 ] - [ 0.0008807000000000, 0.0000000000000000, 0.0001707100000000 ] - [ -0.0004429000000000, 0.0000000000000000, 0.0001638700000000 ] - [ 0.0004516300000000, 0.0000000000000000, 0.0001671300000000 ] - [ 0.0343554600000000, 0.0000000000000000, -0.0282657400000000 ] - [ 0.0340278300000000, 0.0000000000000000, 0.0278206900000000 ] - [ 0.0006879700000000, 0.0000000000000000, -0.0001637600000000 ] - [ 0.0007072700000000, 0.0000000000000000, 0.0001645500000000 ] - [ -0.0000199400000000, 0.0000000000000000, 0.0009772000000000 ] - [ -0.0000069800000000, 0.0000000000000000, -0.0009838900000000 ] - [ -0.0000158300000000, 0.0000000000000000, 0.0006907700000000 ] - [ -0.0000133500000000, 0.0000000000000000, -0.0006925300000000 ] - [ -0.0321367900000000, -0.0000064000000000, -0.0000145400000000 ] - [ 0.0063367900000000, -0.0000206900000000, -0.0000188400000000 ] - [ -0.0321367900000000, 0.0000064000000000, -0.0000145400000000 ] - [ 0.0063367900000000, 0.0000206900000000, -0.0000188400000000 ] - [ -0.0013512700000000, 0.0000052700000000, -0.0000071900000000 ] - [ 0.0013857200000000, 0.0000002600000000, 0.0000007400000000 ] - [ -0.0013512700000000, -0.0000052700000000, -0.0000071900000000 ] - [ 0.0013857200000000, -0.0000002600000000, 0.0000007400000000 ] - [ -0.3277951600000000, 0.0000000000000000, 0.0031784700000000 ] - [ 0.0190078700000000, 0.0000000000000000, 0.0005572200000000 ] - [ -0.0103385300000000, 0.0000000000000000, 0.0005500700000000 ] - [ 0.0040491300000000, 0.0000000000000000, 0.0005442800000000 ] - [ -0.0011108000000000, 0.0000000000000000, 0.0005293800000000 ] - [ 0.0011245600000000, 0.0000000000000000, 0.0005335300000000 ] - [ -0.0008976400000000, 0.0000000000000000, 0.0005350600000000 ] - [ 0.0009009900000000, 0.0000000000000000, 0.0005293000000000 ] - [ 0.0016887400000000, -0.0071618200000000, -0.0029629700000000 ] - [ 0.0017092100000000, 0.0071332200000000, 0.0018771500000000 ] - [ 0.0016887400000000, 0.0071618200000000, -0.0029629700000000 ] - [ 0.0017092100000000, -0.0071332200000000, 0.0018771500000000 ] - [ -0.0001501500000000, -0.0005262300000000, 0.0024644300000000 ] - [ -0.0001175600000000, 0.0005425300000000, -0.0035295500000000 ] - [ -0.0001501500000000, 0.0005262300000000, 0.0024644300000000 ] - [ -0.0001175600000000, -0.0005425300000000, -0.0035295500000000 ] - [ -0.0025981100000000, 0.0047556000000000, 0.0029057600000000 ] - [ 0.0005788700000000, -0.0045319900000000, -0.0076875800000000 ] - [ -0.0010697700000000, -0.0011341200000000, -0.0009746600000000 ] - [ 0.0036429400000000, 0.0014023200000000, 0.0017759300000000 ] - [ -0.0002231900000000, 0.0004212800000000, -0.0006624000000000 ] - [ 0.0013252000000000, 0.0007155600000000, 0.0005802300000000 ] - [ -0.0002037900000000, 0.0000263200000000, -0.0004925100000000 ] - [ 0.0012270300000000, 0.0009751300000000, 0.0004173100000000 ] - [ -0.0115844700000000, 0.0012359100000000, -0.0018634900000000 ] - [ 0.0678271600000000, -0.0402169600000000, 0.0090095100000000 ] - [ -0.0025686500000000, 0.0014581300000000, -0.0003240900000000 ] - [ 0.0031005800000000, -0.0041655300000000, 0.0000736500000000 ] - [ -0.0009905100000000, 0.0005811000000000, -0.0001245600000000 ] - [ -0.0000199600000000, 0.0004277900000000, 0.0001528600000000 ] - [ -0.0009156900000000, 0.0005770600000000, -0.0000927600000000 ] - [ -0.0000942200000000, 0.0004343300000000, 0.0001196600000000 ] - [ -0.0025981100000000, -0.0047556000000000, 0.0029057600000000 ] - [ 0.0005788700000000, 0.0045319900000000, -0.0076875800000000 ] - [ -0.0010697700000000, 0.0011341200000000, -0.0009746600000000 ] - [ 0.0036429400000000, -0.0014023200000000, 0.0017759300000000 ] - [ -0.0002231900000000, -0.0004212800000000, -0.0006624000000000 ] - [ 0.0013252000000000, -0.0007155600000000, 0.0005802300000000 ] - [ -0.0002037900000000, -0.0000263200000000, -0.0004925100000000 ] - [ 0.0012270300000000, -0.0009751300000000, 0.0004173100000000 ] - [ -0.0115844700000000, -0.0012359100000000, -0.0018634900000000 ] - [ 0.0678271600000000, 0.0402169600000000, 0.0090095100000000 ] - [ -0.0025686500000000, -0.0014581300000000, -0.0003240900000000 ] - [ 0.0031005800000000, 0.0041655300000000, 0.0000736500000000 ] - [ -0.0009905100000000, -0.0005811000000000, -0.0001245600000000 ] - [ -0.0000199600000000, -0.0004277900000000, 0.0001528600000000 ] - [ -0.0009156900000000, -0.0005770600000000, -0.0000927600000000 ] - [ -0.0000942200000000, -0.0004343300000000, 0.0001196600000000 ] - [ -0.0004129400000000, 0.0055671600000000, 0.0076848400000000 ] - [ -0.0036167200000000, -0.0037339800000000, -0.0029104100000000 ] - [ 0.0026588900000000, -0.0003949700000000, -0.0018121800000000 ] - [ -0.0020912400000000, 0.0021386800000000, 0.0009592600000000 ] - [ 0.0003408800000000, 0.0002750500000000, -0.0005840100000000 ] - [ -0.0012429900000000, 0.0005930900000000, 0.0006392600000000 ] - [ 0.0002212200000000, 0.0000388000000000, -0.0004388400000000 ] - [ -0.0012212900000000, 0.0009871200000000, 0.0004705200000000 ] - [ -0.0001304400000000, 0.0003878100000000, 0.0015375200000000 ] - [ -0.0001329100000000, -0.0003825600000000, -0.0019761600000000 ] - [ -0.0001304400000000, -0.0003878100000000, 0.0015375200000000 ] - [ -0.0001329100000000, 0.0003825600000000, -0.0019761600000000 ] - [ -0.0008134300000000, 0.0016399200000000, -0.0041940900000000 ] - [ -0.0008255900000000, -0.0016371400000000, 0.0037178500000000 ] - [ -0.0008134300000000, -0.0016399200000000, -0.0041940900000000 ] - [ -0.0008255900000000, 0.0016371400000000, 0.0037178500000000 ] - [ 0.0362192200000000, 0.0000000000000000, -0.0000589200000000 ] - [ -0.0024390200000000, 0.0000000000000000, 0.0002044400000000 ] - [ 0.0004821400000000, 0.0000000000000000, 0.0002190000000000 ] - [ -0.0004736900000000, 0.0000000000000000, 0.0002165400000000 ] - [ 0.0008027000000000, 0.0000000000000000, 0.0002342400000000 ] - [ -0.0006542800000000, 0.0000000000000000, 0.0002290200000000 ] - [ 0.0003792600000000, 0.0000000000000000, 0.0002278700000000 ] - [ -0.0004058300000000, 0.0000000000000000, 0.0002350600000000 ] - [ -0.0004129400000000, -0.0055671600000000, 0.0076848400000000 ] - [ -0.0036167200000000, 0.0037339800000000, -0.0029104100000000 ] - [ 0.0026588900000000, 0.0003949700000000, -0.0018121800000000 ] - [ -0.0020912400000000, -0.0021386800000000, 0.0009592600000000 ] - [ 0.0003408800000000, -0.0002750500000000, -0.0005840100000000 ] - [ -0.0012429900000000, -0.0005930900000000, 0.0006392600000000 ] - [ 0.0002212200000000, -0.0000388000000000, -0.0004388400000000 ] - [ -0.0012212900000000, -0.0009871200000000, 0.0004705200000000 ] - [ 0.0706342900000000, -0.0437993100000000, -0.0100252700000000 ] - [ -0.0105272400000000, 0.0002275100000000, 0.0018917000000000 ] - [ 0.0041315300000000, -0.0051749600000000, -0.0000551100000000 ] - [ -0.0015622300000000, 0.0004417800000000, 0.0003489900000000 ] - [ 0.0009889800000000, -0.0005776200000000, -0.0001214600000000 ] - [ 0.0000138900000000, -0.0004240800000000, 0.0001559100000000 ] - [ 0.0009145000000000, -0.0005736300000000, -0.0000924000000000 ] - [ 0.0000908200000000, -0.0004332100000000, 0.0001199400000000 ] - [ 0.0706342900000000, 0.0437993100000000, -0.0100252700000000 ] - [ -0.0105272400000000, -0.0002275100000000, 0.0018917000000000 ] - [ 0.0041315300000000, 0.0051749600000000, -0.0000551100000000 ] - [ -0.0015622300000000, -0.0004417800000000, 0.0003489900000000 ] - [ 0.0009889800000000, 0.0005776200000000, -0.0001214600000000 ] - [ 0.0000138900000000, 0.0004240800000000, 0.0001559100000000 ] - [ 0.0009145000000000, 0.0005736300000000, -0.0000924000000000 ] - [ 0.0000908200000000, 0.0004332100000000, 0.0001199400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0001029500000000, 0.0011384100000000 ] - [ 0.0000000000000000, 0.0000136600000000, 0.0009103200000000 ] - [ 0.0000000000000000, -0.0001029500000000, 0.0011384100000000 ] - [ 0.0000000000000000, -0.0000136600000000, 0.0009103200000000 ] - [ 0.0000000000000000, -0.0111560500000000, 0.0005284200000000 ] - [ 0.0000000000000000, -0.0001769400000000, -0.0010933000000000 ] - [ 0.0000000000000000, 0.0111560500000000, 0.0005284200000000 ] - [ 0.0000000000000000, 0.0001769400000000, -0.0010933000000000 ] - [ -0.0001029500000000, 0.0000000000000000, 0.0011384100000000 ] - [ 0.0001029500000000, 0.0000000000000000, 0.0011384100000000 ] - [ -0.0000136600000000, 0.0000000000000000, 0.0009103200000000 ] - [ 0.0000136600000000, 0.0000000000000000, 0.0009103200000000 ] - [ 0.0111560500000000, 0.0000000000000000, 0.0005284200000000 ] - [ -0.0111560500000000, 0.0000000000000000, 0.0005284200000000 ] - [ 0.0001769400000000, 0.0000000000000000, -0.0010933000000000 ] - [ -0.0001769400000000, 0.0000000000000000, -0.0010933000000000 ] - [ -0.0006201300000000, 0.0006201300000000, -0.0019909500000000 ] - [ 0.0006201300000000, 0.0006201300000000, -0.0019909500000000 ] - [ -0.0006201300000000, -0.0006201300000000, -0.0019909500000000 ] - [ 0.0006201300000000, -0.0006201300000000, -0.0019909500000000 ] - [ 0.0000458100000000, -0.0000458100000000, 0.0007568400000000 ] - [ -0.0000458100000000, -0.0000458100000000, 0.0007568400000000 ] - [ 0.0000458100000000, 0.0000458100000000, 0.0007568400000000 ] - [ -0.0000458100000000, 0.0000458100000000, 0.0007568400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041849900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008463500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008463500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007334600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0104918900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000245600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000245600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003396000000000 ] - [ -0.0187993500000000, 0.0000000000000000, 0.0082143600000000 ] - [ 0.0187993500000000, 0.0000000000000000, 0.0082143600000000 ] - [ -0.0007193700000000, 0.0000000000000000, -0.0010055900000000 ] - [ 0.0007193700000000, 0.0000000000000000, -0.0010055900000000 ] - [ 0.0013005400000000, 0.0000000000000000, 0.0033287200000000 ] - [ -0.0013005400000000, 0.0000000000000000, 0.0033287200000000 ] - [ 0.0002975400000000, 0.0000000000000000, 0.0019016600000000 ] - [ -0.0002975400000000, 0.0000000000000000, 0.0019016600000000 ] - [ 0.0000000000000000, 0.0187993500000000, 0.0082143600000000 ] - [ 0.0000000000000000, 0.0007193700000000, -0.0010055900000000 ] - [ 0.0000000000000000, -0.0187993500000000, 0.0082143600000000 ] - [ 0.0000000000000000, -0.0007193700000000, -0.0010055900000000 ] - [ 0.0000000000000000, -0.0013005400000000, 0.0033287200000000 ] - [ 0.0000000000000000, -0.0002975400000000, 0.0019016600000000 ] - [ 0.0000000000000000, 0.0013005400000000, 0.0033287200000000 ] - [ 0.0000000000000000, 0.0002975400000000, 0.0019016600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.5061480800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052750000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052750000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020965800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0035155800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028429000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028429000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026306500000000 ] - [ -0.0024163400000000, 0.0024163400000000, 0.0014435400000000 ] - [ 0.0024163400000000, 0.0024163400000000, 0.0014435400000000 ] - [ -0.0024163400000000, -0.0024163400000000, 0.0014435400000000 ] - [ 0.0024163400000000, -0.0024163400000000, 0.0014435400000000 ] - [ 0.0030148100000000, -0.0030148100000000, 0.0001639700000000 ] - [ -0.0030148100000000, -0.0030148100000000, 0.0001639700000000 ] - [ 0.0030148100000000, 0.0030148100000000, 0.0001639700000000 ] - [ -0.0030148100000000, 0.0030148100000000, 0.0001639700000000 ] - [ 0.0015557000000000, -0.0003161300000000, -0.0005495400000000 ] - [ -0.0023918500000000, -0.0023918500000000, -0.0025961900000000 ] - [ 0.0012355700000000, 0.0012355700000000, 0.0004613000000000 ] - [ -0.0003161300000000, 0.0015557000000000, -0.0005495400000000 ] - [ -0.0004746700000000, 0.0006307600000000, -0.0006862600000000 ] - [ 0.0028526800000000, 0.0028526800000000, -0.0028595800000000 ] - [ -0.0003334400000000, -0.0003334400000000, -0.0006927800000000 ] - [ 0.0006307600000000, -0.0004746700000000, -0.0006862600000000 ] - [ 0.0013597300000000, 0.0004091900000000, 0.0013624500000000 ] - [ 0.0268358900000000, -0.0268358900000000, 0.0491573000000000 ] - [ -0.0001152700000000, 0.0001152700000000, 0.0009287000000000 ] - [ -0.0004091900000000, -0.0013597300000000, 0.0013624500000000 ] - [ -0.0008767100000000, 0.0006202900000000, -0.0010608800000000 ] - [ -0.0007828800000000, 0.0007828800000000, -0.0013763700000000 ] - [ -0.0007264000000000, 0.0007264000000000, -0.0009403000000000 ] - [ -0.0006202900000000, 0.0008767100000000, -0.0010608800000000 ] - [ 0.0015557000000000, 0.0003161300000000, -0.0005495400000000 ] - [ -0.0023918500000000, 0.0023918500000000, -0.0025961900000000 ] - [ 0.0012355700000000, -0.0012355700000000, 0.0004613000000000 ] - [ -0.0003161300000000, -0.0015557000000000, -0.0005495400000000 ] - [ -0.0004746700000000, -0.0006307600000000, -0.0006862600000000 ] - [ 0.0028526800000000, -0.0028526800000000, -0.0028595800000000 ] - [ -0.0003334400000000, 0.0003334400000000, -0.0006927800000000 ] - [ 0.0006307600000000, 0.0004746700000000, -0.0006862600000000 ] - [ 0.0013597300000000, -0.0004091900000000, 0.0013624500000000 ] - [ 0.0268358900000000, 0.0268358900000000, 0.0491573000000000 ] - [ -0.0001152700000000, -0.0001152700000000, 0.0009287000000000 ] - [ -0.0004091900000000, 0.0013597300000000, 0.0013624500000000 ] - [ -0.0008767100000000, -0.0006202900000000, -0.0010608800000000 ] - [ -0.0007828800000000, -0.0007828800000000, -0.0013763700000000 ] - [ -0.0007264000000000, -0.0007264000000000, -0.0009403000000000 ] - [ -0.0006202900000000, -0.0008767100000000, -0.0010608800000000 ] - [ 0.0023918500000000, -0.0023918500000000, -0.0025961900000000 ] - [ -0.0015557000000000, -0.0003161300000000, -0.0005495400000000 ] - [ 0.0003161300000000, 0.0015557000000000, -0.0005495400000000 ] - [ -0.0012355700000000, 0.0012355700000000, 0.0004613000000000 ] - [ -0.0028526800000000, 0.0028526800000000, -0.0028595800000000 ] - [ 0.0004746700000000, 0.0006307600000000, -0.0006862600000000 ] - [ -0.0006307600000000, -0.0004746700000000, -0.0006862600000000 ] - [ 0.0003334400000000, -0.0003334400000000, -0.0006927800000000 ] - [ 0.0000670300000000, -0.0000670300000000, -0.0027340700000000 ] - [ -0.0000670300000000, -0.0000670300000000, -0.0027340700000000 ] - [ 0.0000670300000000, 0.0000670300000000, -0.0027340700000000 ] - [ -0.0000670300000000, 0.0000670300000000, -0.0027340700000000 ] - [ -0.0015348100000000, 0.0015348100000000, 0.0006939400000000 ] - [ 0.0015348100000000, 0.0015348100000000, 0.0006939400000000 ] - [ -0.0015348100000000, -0.0015348100000000, 0.0006939400000000 ] - [ 0.0015348100000000, -0.0015348100000000, 0.0006939400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2757806000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053743200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0053743200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027968800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028286500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021281500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021281500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018725900000000 ] - [ 0.0023918500000000, 0.0023918500000000, -0.0025961900000000 ] - [ -0.0015557000000000, 0.0003161300000000, -0.0005495400000000 ] - [ 0.0003161300000000, -0.0015557000000000, -0.0005495400000000 ] - [ -0.0012355700000000, -0.0012355700000000, 0.0004613000000000 ] - [ -0.0028526800000000, -0.0028526800000000, -0.0028595800000000 ] - [ 0.0004746700000000, -0.0006307600000000, -0.0006862600000000 ] - [ -0.0006307600000000, 0.0004746700000000, -0.0006862600000000 ] - [ 0.0003334400000000, 0.0003334400000000, -0.0006927800000000 ] - [ -0.0268358900000000, 0.0268358900000000, 0.0491573000000000 ] - [ -0.0013597300000000, -0.0004091900000000, 0.0013624500000000 ] - [ 0.0004091900000000, 0.0013597300000000, 0.0013624500000000 ] - [ 0.0001152700000000, -0.0001152700000000, 0.0009287000000000 ] - [ 0.0007828800000000, -0.0007828800000000, -0.0013763700000000 ] - [ 0.0008767100000000, -0.0006202900000000, -0.0010608800000000 ] - [ 0.0006202900000000, -0.0008767100000000, -0.0010608800000000 ] - [ 0.0007264000000000, -0.0007264000000000, -0.0009403000000000 ] - [ -0.0268358900000000, -0.0268358900000000, 0.0491573000000000 ] - [ -0.0013597300000000, 0.0004091900000000, 0.0013624500000000 ] - [ 0.0004091900000000, -0.0013597300000000, 0.0013624500000000 ] - [ 0.0001152700000000, 0.0001152700000000, 0.0009287000000000 ] - [ 0.0007828800000000, 0.0007828800000000, -0.0013763700000000 ] - [ 0.0008767100000000, 0.0006202900000000, -0.0010608800000000 ] - [ 0.0006202900000000, 0.0008767100000000, -0.0010608800000000 ] - [ 0.0007264000000000, 0.0007264000000000, -0.0009403000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0001023800000000, -0.0011293000000000 ] - [ 0.0000000000000000, -0.0000151700000000, -0.0009007000000000 ] - [ 0.0000000000000000, 0.0001023800000000, -0.0011293000000000 ] - [ 0.0000000000000000, 0.0000151700000000, -0.0009007000000000 ] - [ 0.0000000000000000, 0.0110229000000000, -0.0005488500000000 ] - [ 0.0000000000000000, 0.0001776800000000, 0.0010769200000000 ] - [ 0.0000000000000000, -0.0110229000000000, -0.0005488500000000 ] - [ 0.0000000000000000, -0.0001776800000000, 0.0010769200000000 ] - [ 0.0001023800000000, 0.0000000000000000, -0.0011293000000000 ] - [ -0.0001023800000000, 0.0000000000000000, -0.0011293000000000 ] - [ 0.0000151700000000, 0.0000000000000000, -0.0009007000000000 ] - [ -0.0000151700000000, 0.0000000000000000, -0.0009007000000000 ] - [ -0.0110229000000000, 0.0000000000000000, -0.0005488500000000 ] - [ 0.0110229000000000, 0.0000000000000000, -0.0005488500000000 ] - [ -0.0001776800000000, 0.0000000000000000, 0.0010769200000000 ] - [ 0.0001776800000000, 0.0000000000000000, 0.0010769200000000 ] - [ 0.0006141400000000, -0.0006141400000000, 0.0016315200000000 ] - [ -0.0006141400000000, -0.0006141400000000, 0.0016315200000000 ] - [ 0.0006141400000000, 0.0006141400000000, 0.0016315200000000 ] - [ -0.0006141400000000, 0.0006141400000000, 0.0016315200000000 ] - [ -0.0000450600000000, 0.0000450600000000, -0.0010811600000000 ] - [ 0.0000450600000000, 0.0000450600000000, -0.0010811600000000 ] - [ -0.0000450600000000, -0.0000450600000000, -0.0010811600000000 ] - [ 0.0000450600000000, -0.0000450600000000, -0.0010811600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038722700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005025900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005025900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003957000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0099975500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003536600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003536600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006684300000000 ] - [ 0.0188986100000000, 0.0000000000000000, -0.0081092800000000 ] - [ -0.0188986100000000, 0.0000000000000000, -0.0081092800000000 ] - [ 0.0007014500000000, 0.0000000000000000, 0.0010292100000000 ] - [ -0.0007014500000000, 0.0000000000000000, 0.0010292100000000 ] - [ -0.0012836100000000, 0.0000000000000000, -0.0032986500000000 ] - [ 0.0012836100000000, 0.0000000000000000, -0.0032986500000000 ] - [ -0.0002929700000000, 0.0000000000000000, -0.0018853000000000 ] - [ 0.0002929700000000, 0.0000000000000000, -0.0018853000000000 ] - [ 0.0000000000000000, -0.0188986100000000, -0.0081092800000000 ] - [ 0.0000000000000000, -0.0007014500000000, 0.0010292100000000 ] - [ 0.0000000000000000, 0.0188986100000000, -0.0081092800000000 ] - [ 0.0000000000000000, 0.0007014500000000, 0.0010292100000000 ] - [ 0.0000000000000000, 0.0012836100000000, -0.0032986500000000 ] - [ 0.0000000000000000, 0.0002929700000000, -0.0018853000000000 ] - [ 0.0000000000000000, -0.0012836100000000, -0.0032986500000000 ] - [ 0.0000000000000000, -0.0002929700000000, -0.0018853000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.4903737700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062922400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062922400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031549200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024127800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017328400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017328400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015362200000000 ] - [ 0.0024291800000000, -0.0024291800000000, -0.0024939500000000 ] - [ -0.0024291800000000, -0.0024291800000000, -0.0024939500000000 ] - [ 0.0024291800000000, 0.0024291800000000, -0.0024939500000000 ] - [ -0.0024291800000000, 0.0024291800000000, -0.0024939500000000 ] - [ -0.0029757900000000, 0.0029757900000000, -0.0012639900000000 ] - [ 0.0029757900000000, 0.0029757900000000, -0.0012639900000000 ] - [ -0.0029757900000000, -0.0029757900000000, -0.0012639900000000 ] - [ 0.0029757900000000, -0.0029757900000000, -0.0012639900000000 ] - [ -0.0005502000000000, 0.0013161700000000, 0.0005127800000000 ] - [ 0.0034219000000000, 0.0034219000000000, 0.0025788400000000 ] - [ -0.0002302400000000, -0.0002302400000000, -0.0004911800000000 ] - [ 0.0013161700000000, -0.0005502000000000, 0.0005127800000000 ] - [ 0.0014766100000000, 0.0003882300000000, 0.0006679800000000 ] - [ -0.0018000800000000, -0.0018000800000000, 0.0028088800000000 ] - [ 0.0013349300000000, 0.0013349300000000, 0.0006697200000000 ] - [ 0.0003882300000000, 0.0014766100000000, 0.0006679800000000 ] - [ -0.0023372400000000, 0.0006009000000000, -0.0013456000000000 ] - [ -0.0285763400000000, 0.0285763400000000, -0.0488310400000000 ] - [ -0.0008872300000000, 0.0008872300000000, -0.0009049300000000 ] - [ -0.0006009000000000, 0.0023372400000000, -0.0013456000000000 ] - [ -0.0001400100000000, 0.0003914000000000, 0.0010745500000000 ] - [ -0.0002228400000000, 0.0002228400000000, 0.0013891900000000 ] - [ -0.0002815900000000, 0.0002815900000000, 0.0009571400000000 ] - [ -0.0003914000000000, 0.0001400100000000, 0.0010745500000000 ] - [ -0.0005502000000000, -0.0013161700000000, 0.0005127800000000 ] - [ 0.0034219000000000, -0.0034219000000000, 0.0025788400000000 ] - [ -0.0002302400000000, 0.0002302400000000, -0.0004911800000000 ] - [ 0.0013161700000000, 0.0005502000000000, 0.0005127800000000 ] - [ 0.0014766100000000, -0.0003882300000000, 0.0006679800000000 ] - [ -0.0018000800000000, 0.0018000800000000, 0.0028088800000000 ] - [ 0.0013349300000000, -0.0013349300000000, 0.0006697200000000 ] - [ 0.0003882300000000, -0.0014766100000000, 0.0006679800000000 ] - [ -0.0023372400000000, -0.0006009000000000, -0.0013456000000000 ] - [ -0.0285763400000000, -0.0285763400000000, -0.0488310400000000 ] - [ -0.0008872300000000, -0.0008872300000000, -0.0009049300000000 ] - [ -0.0006009000000000, -0.0023372400000000, -0.0013456000000000 ] - [ -0.0001400100000000, -0.0003914000000000, 0.0010745500000000 ] - [ -0.0002228400000000, -0.0002228400000000, 0.0013891900000000 ] - [ -0.0002815900000000, -0.0002815900000000, 0.0009571400000000 ] - [ -0.0003914000000000, -0.0001400100000000, 0.0010745500000000 ] - [ -0.0034219000000000, 0.0034219000000000, 0.0025788400000000 ] - [ 0.0005502000000000, 0.0013161700000000, 0.0005127800000000 ] - [ -0.0013161700000000, -0.0005502000000000, 0.0005127800000000 ] - [ 0.0002302400000000, -0.0002302400000000, -0.0004911800000000 ] - [ 0.0018000800000000, -0.0018000800000000, 0.0028088800000000 ] - [ -0.0014766100000000, 0.0003882300000000, 0.0006679800000000 ] - [ -0.0003882300000000, 0.0014766100000000, 0.0006679800000000 ] - [ -0.0013349300000000, 0.0013349300000000, 0.0006697200000000 ] - [ -0.0000696000000000, 0.0000696000000000, 0.0022554100000000 ] - [ 0.0000696000000000, 0.0000696000000000, 0.0022554100000000 ] - [ -0.0000696000000000, -0.0000696000000000, 0.0022554100000000 ] - [ 0.0000696000000000, -0.0000696000000000, 0.0022554100000000 ] - [ 0.0015219300000000, -0.0015219300000000, -0.0011087900000000 ] - [ -0.0015219300000000, -0.0015219300000000, -0.0011087900000000 ] - [ 0.0015219300000000, 0.0015219300000000, -0.0011087900000000 ] - [ -0.0015219300000000, 0.0015219300000000, -0.0011087900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2601206200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048828600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048828600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023544100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033030200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025563000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025563000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023450600000000 ] - [ -0.0034219000000000, -0.0034219000000000, 0.0025788400000000 ] - [ 0.0005502000000000, -0.0013161700000000, 0.0005127800000000 ] - [ -0.0013161700000000, 0.0005502000000000, 0.0005127800000000 ] - [ 0.0002302400000000, 0.0002302400000000, -0.0004911800000000 ] - [ 0.0018000800000000, 0.0018000800000000, 0.0028088800000000 ] - [ -0.0014766100000000, -0.0003882300000000, 0.0006679800000000 ] - [ -0.0003882300000000, -0.0014766100000000, 0.0006679800000000 ] - [ -0.0013349300000000, -0.0013349300000000, 0.0006697200000000 ] - [ 0.0285763400000000, -0.0285763400000000, -0.0488310400000000 ] - [ 0.0023372400000000, -0.0006009000000000, -0.0013456000000000 ] - [ 0.0006009000000000, -0.0023372400000000, -0.0013456000000000 ] - [ 0.0008872300000000, -0.0008872300000000, -0.0009049300000000 ] - [ 0.0002228400000000, -0.0002228400000000, 0.0013891900000000 ] - [ 0.0001400100000000, -0.0003914000000000, 0.0010745500000000 ] - [ 0.0003914000000000, -0.0001400100000000, 0.0010745500000000 ] - [ 0.0002815900000000, -0.0002815900000000, 0.0009571400000000 ] - [ 0.0285763400000000, 0.0285763400000000, -0.0488310400000000 ] - [ 0.0023372400000000, 0.0006009000000000, -0.0013456000000000 ] - [ 0.0006009000000000, 0.0023372400000000, -0.0013456000000000 ] - [ 0.0008872300000000, 0.0008872300000000, -0.0009049300000000 ] - [ 0.0002228400000000, 0.0002228400000000, 0.0013891900000000 ] - [ 0.0001400100000000, 0.0003914000000000, 0.0010745500000000 ] - [ 0.0003914000000000, 0.0001400100000000, 0.0010745500000000 ] - [ 0.0002815900000000, 0.0002815900000000, 0.0009571400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020325200000000, -0.0001694400000000, -0.0010849400000000 ] - [ 0.0008335100000000, 0.0018252300000000, 0.0028588800000000 ] - [ -0.0002726700000000, 0.0000191100000000, -0.0000253100000000 ] - [ 0.0002318700000000, -0.0003880200000000, 0.0001537700000000 ] - [ -0.0001098600000000, -0.0000452200000000, 0.0002449000000000 ] - [ 0.0000633500000000, 0.0000842800000000, -0.0005757300000000 ] - [ -0.0000771500000000, 0.0000645400000000, 0.0001619500000000 ] - [ 0.0000667800000000, -0.0000390600000000, -0.0002241500000000 ] - [ 0.0015102800000000, 0.0016026300000000, -0.0008658900000000 ] - [ -0.0007706200000000, -0.0002898500000000, 0.0004699900000000 ] - [ 0.0004315800000000, -0.0012881600000000, -0.0005780700000000 ] - [ -0.0002793700000000, 0.0001990100000000, 0.0002589900000000 ] - [ 0.0005505700000000, -0.0000826000000000, -0.0000343400000000 ] - [ -0.0004697700000000, -0.0000535700000000, -0.0001420300000000 ] - [ 0.0003873200000000, 0.0000113700000000, -0.0000354000000000 ] - [ -0.0004310400000000, 0.0000787600000000, -0.0002090000000000 ] - [ 0.0011337300000000, 0.0000515500000000, 0.0003353800000000 ] - [ -0.0010188700000000, -0.0000578900000000, -0.0004785300000000 ] - [ 0.0005261600000000, 0.0001010300000000, -0.0000677700000000 ] - [ -0.0004920000000000, 0.0000069000000000, -0.0002502100000000 ] - [ 0.0002808300000000, 0.0000274100000000, -0.0018545500000000 ] - [ -0.0003018200000000, 0.0000784800000000, 0.0001410500000000 ] - [ 0.0001681700000000, -0.0000652200000000, -0.0002925900000000 ] - [ -0.0001681900000000, -0.0000763600000000, -0.0000525200000000 ] - [ -0.0020009900000000, 0.0016822700000000, -0.0003558100000000 ] - [ 0.0065593700000000, 0.0032948300000000, -0.0015411900000000 ] - [ -0.0014097000000000, -0.0010675300000000, -0.0001100800000000 ] - [ 0.0008615300000000, 0.0001905700000000, 0.0003100600000000 ] - [ -0.0000338700000000, 0.0000032700000000, 0.0002591300000000 ] - [ 0.0000315200000000, -0.0000174100000000, -0.0000925500000000 ] - [ -0.0000367100000000, -0.0000050800000000, 0.0002108600000000 ] - [ 0.0000358300000000, 0.0000171700000000, -0.0000818400000000 ] - [ 0.0190979600000000, -0.0025749800000000, -0.0016102000000000 ] - [ -0.0044364200000000, -0.0020982600000000, -0.0019236600000000 ] - [ 0.0041164200000000, -0.0035814200000000, 0.0041087800000000 ] - [ -0.0028046500000000, 0.0012168600000000, -0.0000062400000000 ] - [ 0.0006586700000000, 0.0001692600000000, -0.0002967600000000 ] - [ -0.0006637800000000, -0.0000283800000000, 0.0000083500000000 ] - [ 0.0003841000000000, -0.0001678300000000, -0.0005387900000000 ] - [ -0.0003864800000000, 0.0000350200000000, -0.0002621800000000 ] - [ -0.0084610400000000, -0.0017367600000000, 0.0055096000000000 ] - [ 0.0059105700000000, 0.0071601100000000, -0.0031828200000000 ] - [ -0.0014602200000000, 0.0005055500000000, -0.0003536900000000 ] - [ 0.0009367200000000, -0.0010827700000000, 0.0004388400000000 ] - [ -0.0003395700000000, 0.0000404000000000, -0.0006727700000000 ] - [ 0.0003395100000000, 0.0003115800000000, -0.0000146000000000 ] - [ -0.0001368700000000, -0.0000381300000000, -0.0004054900000000 ] - [ 0.0001407900000000, -0.0003207500000000, 0.0000689500000000 ] - [ -0.0031179200000000, 0.0008830800000000, 0.0015970900000000 ] - [ 0.0001164900000000, -0.0050508000000000, -0.0023700800000000 ] - [ -0.0015957500000000, -0.0016251400000000, 0.0012743400000000 ] - [ 0.0031586200000000, 0.0042672600000000, -0.0002733200000000 ] - [ -0.0007386300000000, 0.0004647500000000, -0.0004389200000000 ] - [ 0.0008297000000000, 0.0002173700000000, 0.0028658600000000 ] - [ -0.0007163900000000, -0.0004725100000000, -0.0002951600000000 ] - [ 0.0007261200000000, -0.0000857800000000, 0.0006555800000000 ] - [ 0.0683111700000000, 0.0405293300000000, 0.0265664900000000 ] - [ -0.0110697900000000, 0.0046948100000000, 0.0013139200000000 ] - [ 0.0035944400000000, -0.0007207300000000, -0.0004485100000000 ] - [ -0.0020626700000000, -0.0009547400000000, -0.0001491400000000 ] - [ 0.0004887700000000, 0.0000752500000000, -0.0008239500000000 ] - [ -0.0004859300000000, 0.0000703400000000, -0.0009112800000000 ] - [ 0.0004049700000000, -0.0000812100000000, -0.0006539600000000 ] - [ -0.0004135100000000, -0.0000750400000000, -0.0007656100000000 ] - [ -0.1360199000000000, -0.0511397800000000, -0.0263248700000000 ] - [ 0.0070241600000000, 0.0013632600000000, 0.0009707900000000 ] - [ -0.0004555800000000, 0.0013563000000000, -0.0005079800000000 ] - [ 0.0016257700000000, 0.0006648100000000, 0.0002588000000000 ] - [ 0.0002915800000000, 0.0004538600000000, 0.0000676600000000 ] - [ 0.0008033700000000, 0.0005472800000000, 0.0001156400000000 ] - [ 0.0003178100000000, 0.0005491200000000, 0.0000846400000000 ] - [ 0.0007256400000000, 0.0005774900000000, 0.0001316500000000 ] - [ -0.0030601800000000, 0.0013304400000000, -0.0012536300000000 ] - [ 0.0013199200000000, 0.0001248600000000, 0.0009012700000000 ] - [ -0.0030642100000000, -0.0017694400000000, 0.0003823400000000 ] - [ 0.0013160300000000, 0.0018256900000000, -0.0006469400000000 ] - [ -0.0011208100000000, 0.0008422800000000, -0.0001945400000000 ] - [ -0.0000396100000000, 0.0002728300000000, 0.0002284300000000 ] - [ -0.0011209200000000, 0.0007324400000000, 0.0003294000000000 ] - [ -0.0000372200000000, 0.0003814100000000, 0.0002118700000000 ] - [ -0.0035701400000000, 0.0025097100000000, -0.0000230000000000 ] - [ 0.0018424400000000, -0.0005230800000000, 0.0000951400000000 ] - [ -0.0148814800000000, 0.0003823600000000, -0.0047329200000000 ] - [ 0.0050457500000000, -0.0017298300000000, 0.0016506300000000 ] - [ 0.0002935700000000, -0.0004475100000000, 0.0000211000000000 ] - [ 0.0007455100000000, -0.0005270400000000, 0.0000771400000000 ] - [ 0.0003119400000000, -0.0005527800000000, 0.0001284000000000 ] - [ 0.0007837500000000, -0.0005989000000000, 0.0001693800000000 ] - [ -0.0043199300000000, 0.0018260300000000, 0.0053916800000000 ] - [ 0.0015769700000000, -0.0012861100000000, -0.0001359700000000 ] - [ -0.0022683000000000, -0.0012924400000000, -0.0012760900000000 ] - [ 0.0006227800000000, -0.0001586400000000, 0.0005583000000000 ] - [ -0.0015733300000000, -0.0012614000000000, 0.0001036500000000 ] - [ 0.0000456000000000, -0.0003882300000000, 0.0002026900000000 ] - [ -0.0007399100000000, -0.0003906500000000, 0.0000826800000000 ] - [ -0.0001275700000000, -0.0002653700000000, 0.0002362400000000 ] - [ 0.0349592500000000, -0.0002748800000000, -0.0041107400000000 ] - [ 0.0155777500000000, -0.0025462800000000, -0.0007716800000000 ] - [ -0.0011999800000000, 0.0017151400000000, 0.0001825800000000 ] - [ -0.0002942900000000, 0.0005249600000000, -0.0002821900000000 ] - [ -0.0007238900000000, 0.0005529200000000, 0.0001466300000000 ] - [ -0.0003689300000000, 0.0004466400000000, 0.0000359500000000 ] - [ -0.0006552000000000, 0.0006004100000000, 0.0001292200000000 ] - [ -0.0003878200000000, 0.0005266900000000, 0.0000856500000000 ] - [ -0.0028828700000000, -0.0009531200000000, 0.0158168300000000 ] - [ 0.0009005000000000, -0.0000935400000000, -0.0020613200000000 ] - [ -0.0001888600000000, 0.0000367900000000, -0.0003482300000000 ] - [ 0.0001888000000000, 0.0000973500000000, -0.0006544700000000 ] - [ -0.0003753100000000, -0.0000463700000000, 0.0000308900000000 ] - [ 0.0003425200000000, 0.0000124700000000, 0.0002223100000000 ] - [ -0.0002275500000000, 0.0000007800000000, -0.0001545300000000 ] - [ 0.0002228500000000, 0.0000001300000000, 0.0000101900000000 ] - [ 0.0001378700000000, -0.0000480400000000, -0.0005918900000000 ] - [ 0.0000731800000000, 0.0003143300000000, 0.0014146400000000 ] - [ 0.0000997100000000, 0.0000745000000000, -0.0003181800000000 ] - [ -0.0001824000000000, -0.0001400300000000, 0.0012398200000000 ] - [ 0.0006880200000000, -0.0005217200000000, 0.0014379500000000 ] - [ 0.0000213300000000, 0.0010220700000000, -0.0037217800000000 ] - [ 0.0006007900000000, 0.0004565000000000, 0.0011245300000000 ] - [ -0.0005006500000000, -0.0001508800000000, 0.0001118300000000 ] - [ -0.0013175600000000, -0.0028408500000000, 0.0004781600000000 ] - [ 0.0010975100000000, 0.0013941100000000, -0.0001054400000000 ] - [ 0.0110807700000000, 0.0114003900000000, -0.0107717900000000 ] - [ 0.0021350500000000, -0.0028541000000000, -0.0014378300000000 ] - [ -0.0006765000000000, -0.0005436300000000, 0.0000805800000000 ] - [ -0.0003593300000000, -0.0004261900000000, 0.0000163800000000 ] - [ -0.0007015100000000, -0.0006095500000000, 0.0001992900000000 ] - [ -0.0003918900000000, -0.0005423400000000, 0.0001065500000000 ] - [ 0.0014103000000000, -0.0013263700000000, -0.0027649400000000 ] - [ 0.0013952600000000, 0.0017724600000000, 0.0023662500000000 ] - [ 0.0006508800000000, -0.0001213200000000, -0.0002377800000000 ] - [ 0.0006432600000000, -0.0018384700000000, -0.0004447800000000 ] - [ 0.0007308100000000, -0.0008434900000000, 0.0006372000000000 ] - [ 0.0007273300000000, -0.0007284800000000, -0.0003693800000000 ] - [ 0.0004332200000000, -0.0002741700000000, 0.0002595300000000 ] - [ 0.0004329300000000, -0.0003839700000000, 0.0000509800000000 ] - [ 0.0032452700000000, -0.0008741900000000, -0.0019654100000000 ] - [ 0.0008345300000000, 0.0016298900000000, -0.0000049600000000 ] - [ 0.0008464100000000, 0.0016255000000000, -0.0022800200000000 ] - [ 0.0032452500000000, -0.0064848100000000, 0.0049215200000000 ] - [ 0.0003653500000000, 0.0002789400000000, 0.0002601700000000 ] - [ 0.0007992300000000, 0.0008406700000000, -0.0002709700000000 ] - [ 0.0007994400000000, 0.0008422100000000, 0.0006378500000000 ] - [ 0.0003630100000000, 0.0002532500000000, -0.0001018800000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020302900000000, 0.0001742200000000, 0.0010938200000000 ] - [ -0.0008075700000000, -0.0018309700000000, -0.0028672500000000 ] - [ 0.0002683300000000, -0.0000194300000000, 0.0000243100000000 ] - [ -0.0002263200000000, 0.0003891000000000, -0.0001553800000000 ] - [ 0.0001082600000000, 0.0000440800000000, -0.0002461600000000 ] - [ -0.0000603700000000, -0.0000877400000000, 0.0005751500000000 ] - [ 0.0000757200000000, -0.0000626600000000, -0.0001627100000000 ] - [ -0.0000656700000000, 0.0000420800000000, 0.0002238800000000 ] - [ -0.0015316500000000, -0.0015927300000000, 0.0008369200000000 ] - [ 0.0007707000000000, 0.0002859200000000, -0.0004657200000000 ] - [ -0.0004339000000000, 0.0012902700000000, 0.0005740700000000 ] - [ 0.0002793800000000, -0.0001953200000000, -0.0002555500000000 ] - [ -0.0005523700000000, 0.0000829000000000, 0.0000360400000000 ] - [ 0.0004705100000000, 0.0000526400000000, 0.0001413200000000 ] - [ -0.0003868900000000, -0.0000104600000000, 0.0000339200000000 ] - [ 0.0004305300000000, -0.0000771700000000, 0.0002065800000000 ] - [ -0.0011374300000000, -0.0000561400000000, -0.0006601700000000 ] - [ 0.0010190500000000, 0.0000572300000000, 0.0001426200000000 ] - [ -0.0005247200000000, -0.0000964100000000, -0.0002646200000000 ] - [ 0.0004941100000000, -0.0000031200000000, -0.0000833100000000 ] - [ -0.0002794200000000, -0.0000253800000000, 0.0015222800000000 ] - [ 0.0003032700000000, -0.0000758000000000, -0.0004675800000000 ] - [ -0.0001674000000000, 0.0000677300000000, -0.0000412700000000 ] - [ 0.0001702000000000, 0.0000770700000000, -0.0002783700000000 ] - [ 0.0020001100000000, -0.0017029400000000, 0.0006923000000000 ] - [ -0.0062513100000000, -0.0029380300000000, 0.0017055300000000 ] - [ 0.0014016900000000, 0.0010698100000000, 0.0004417500000000 ] - [ -0.0008485600000000, -0.0001924500000000, 0.0000206000000000 ] - [ 0.0000312500000000, -0.0000056600000000, 0.0000730500000000 ] - [ -0.0000321200000000, 0.0000154400000000, 0.0004261000000000 ] - [ 0.0000341900000000, 0.0000043800000000, 0.0001203700000000 ] - [ -0.0000368800000000, -0.0000181000000000, 0.0004126100000000 ] - [ -0.0193942000000000, 0.0030284700000000, 0.0020506700000000 ] - [ 0.0044330500000000, 0.0020727600000000, 0.0018956000000000 ] - [ -0.0041379700000000, 0.0035710600000000, -0.0040825800000000 ] - [ 0.0028007700000000, -0.0011988500000000, -0.0000009100000000 ] - [ -0.0006609400000000, -0.0001731600000000, 0.0003007900000000 ] - [ 0.0006643800000000, 0.0000290100000000, -0.0000029600000000 ] - [ -0.0003829000000000, 0.0001719400000000, 0.0005420700000000 ] - [ 0.0003862200000000, -0.0000336200000000, 0.0002633200000000 ] - [ 0.0084650300000000, 0.0017737600000000, -0.0055528200000000 ] - [ -0.0055268600000000, -0.0074749800000000, 0.0035189700000000 ] - [ 0.0014428700000000, -0.0005010500000000, 0.0003537000000000 ] - [ -0.0009132300000000, 0.0010945100000000, -0.0004313600000000 ] - [ 0.0003391800000000, -0.0000388900000000, 0.0006747500000000 ] - [ -0.0003370500000000, -0.0003123200000000, 0.0000171200000000 ] - [ 0.0001334100000000, 0.0000382300000000, 0.0004114600000000 ] - [ -0.0001386200000000, 0.0003208400000000, -0.0000654700000000 ] - [ 0.0031015300000000, -0.0009137300000000, -0.0005080400000000 ] - [ -0.0000496300000000, 0.0050565500000000, 0.0034440200000000 ] - [ 0.0015707500000000, 0.0016463300000000, -0.0001850500000000 ] - [ -0.0031443100000000, -0.0042305100000000, 0.0013588500000000 ] - [ 0.0007324200000000, -0.0004704700000000, 0.0015216200000000 ] - [ -0.0008360700000000, -0.0002206200000000, -0.0017911700000000 ] - [ 0.0007107100000000, 0.0004835300000000, 0.0013777600000000 ] - [ -0.0007238100000000, 0.0000845300000000, 0.0004179000000000 ] - [ -0.0701488900000000, -0.0434859800000000, -0.0288636500000000 ] - [ 0.0110476800000000, -0.0046496700000000, -0.0023845700000000 ] - [ -0.0036402800000000, 0.0007430900000000, -0.0006436800000000 ] - [ 0.0020664700000000, 0.0009474700000000, -0.0009311500000000 ] - [ -0.0004836600000000, -0.0000744200000000, -0.0002622500000000 ] - [ 0.0004911400000000, -0.0000685500000000, -0.0001777900000000 ] - [ -0.0004149900000000, 0.0000759300000000, -0.0004282400000000 ] - [ 0.0004135100000000, 0.0000708600000000, -0.0003236200000000 ] - [ 0.1390998300000000, 0.0543786300000000, 0.0270393900000000 ] - [ -0.0060139300000000, -0.0003438100000000, -0.0009931800000000 ] - [ 0.0014698400000000, -0.0003458200000000, 0.0004806200000000 ] - [ -0.0006115500000000, 0.0003459400000000, -0.0002834600000000 ] - [ 0.0007233400000000, 0.0005582000000000, -0.0000920400000000 ] - [ 0.0002076600000000, 0.0004664800000000, -0.0001397900000000 ] - [ 0.0007003600000000, 0.0004684200000000, -0.0001053900000000 ] - [ 0.0002896700000000, 0.0004385800000000, -0.0001557800000000 ] - [ 0.0020362100000000, -0.0003175700000000, 0.0012632800000000 ] - [ -0.0023307900000000, 0.0009003600000000, -0.0008820500000000 ] - [ 0.0020327100000000, 0.0027716300000000, -0.0003551400000000 ] - [ -0.0023339600000000, -0.0008285300000000, 0.0006842700000000 ] - [ 0.0001112800000000, 0.0001657200000000, 0.0002272100000000 ] - [ -0.0009761400000000, 0.0007395400000000, -0.0002033000000000 ] - [ 0.0001099300000000, 0.0002815900000000, -0.0003054000000000 ] - [ -0.0009731600000000, 0.0006300900000000, -0.0001877900000000 ] - [ 0.0045903600000000, -0.0035978100000000, -0.0000112100000000 ] - [ -0.0008318900000000, -0.0004806000000000, -0.0001267600000000 ] - [ 0.0159194200000000, -0.0012166300000000, 0.0047270200000000 ] - [ -0.0040227800000000, 0.0006981100000000, -0.0016648600000000 ] - [ 0.0007233300000000, -0.0005691900000000, -0.0000395700000000 ] - [ 0.0002678800000000, -0.0004885200000000, -0.0000977300000000 ] - [ 0.0007032900000000, -0.0004601100000000, -0.0001529800000000 ] - [ 0.0002298500000000, -0.0004149500000000, -0.0001956300000000 ] - [ 0.0032328700000000, -0.0028666500000000, -0.0054593900000000 ] - [ -0.0025868300000000, 0.0002813900000000, 0.0001722600000000 ] - [ 0.0012465900000000, 0.0002739100000000, 0.0012917900000000 ] - [ -0.0016341400000000, -0.0008590000000000, -0.0005326700000000 ] - [ 0.0005636300000000, 0.0002530700000000, -0.0000726800000000 ] - [ -0.0010593100000000, -0.0006218500000000, -0.0001768000000000 ] - [ -0.0002715100000000, -0.0006228900000000, -0.0000549600000000 ] - [ -0.0008874400000000, -0.0007494500000000, -0.0002107400000000 ] - [ -0.0366836600000000, 0.0013229300000000, 0.0041357900000000 ] - [ -0.0164380400000000, 0.0035601100000000, 0.0007410200000000 ] - [ 0.0001987300000000, -0.0007106700000000, -0.0002132100000000 ] - [ -0.0007217600000000, 0.0004836700000000, 0.0002562800000000 ] - [ -0.0002896500000000, 0.0004593200000000, -0.0001676800000000 ] - [ -0.0006453500000000, 0.0005691400000000, -0.0000571500000000 ] - [ -0.0003610000000000, 0.0004157500000000, -0.0001515500000000 ] - [ -0.0006279600000000, 0.0004883800000000, -0.0001092400000000 ] - [ 0.0029394600000000, 0.0010194600000000, -0.0163679300000000 ] - [ -0.0009022700000000, 0.0000977800000000, 0.0016020100000000 ] - [ 0.0001905300000000, -0.0000424000000000, -0.0000791600000000 ] - [ -0.0001913300000000, -0.0001007800000000, 0.0002157100000000 ] - [ 0.0003773700000000, 0.0000444500000000, -0.0004679200000000 ] - [ -0.0003435800000000, -0.0000157800000000, -0.0006560700000000 ] - [ 0.0002278000000000, 0.0000020400000000, -0.0002908800000000 ] - [ -0.0002236000000000, 0.0000028400000000, -0.0004482300000000 ] - [ -0.0001385200000000, 0.0000489600000000, 0.0010255000000000 ] - [ -0.0000743900000000, -0.0003159200000000, -0.0009859300000000 ] - [ -0.0001012700000000, -0.0000736100000000, 0.0007525500000000 ] - [ 0.0001840900000000, 0.0001419000000000, -0.0007990200000000 ] - [ -0.0006869100000000, 0.0005267800000000, -0.0010032500000000 ] - [ -0.0000310500000000, -0.0010214600000000, 0.0041707100000000 ] - [ -0.0006004100000000, -0.0004593200000000, -0.0006878700000000 ] - [ 0.0004993200000000, 0.0001500100000000, 0.0003409800000000 ] - [ 0.0003266700000000, 0.0018292200000000, -0.0005049500000000 ] - [ -0.0021141800000000, -0.0024002600000000, 0.0000800400000000 ] - [ -0.0121681600000000, -0.0123948100000000, 0.0107717600000000 ] - [ -0.0031505400000000, 0.0018149400000000, 0.0014200500000000 ] - [ -0.0003377200000000, -0.0004706000000000, -0.0001008000000000 ] - [ -0.0006559400000000, -0.0005904500000000, -0.0000346300000000 ] - [ -0.0003126000000000, -0.0004046200000000, -0.0002216000000000 ] - [ -0.0006221500000000, -0.0004711100000000, -0.0001303700000000 ] - [ -0.0003758500000000, 0.0003214900000000, 0.0027922100000000 ] - [ -0.0003912900000000, -0.0027685800000000, -0.0023199500000000 ] - [ 0.0003750900000000, -0.0008969200000000, 0.0002481800000000 ] - [ 0.0003674400000000, 0.0008149500000000, 0.0004641400000000 ] - [ 0.0002842700000000, -0.0001674500000000, -0.0006128200000000 ] - [ 0.0002820300000000, -0.0002787300000000, 0.0003968300000000 ] - [ 0.0005804900000000, -0.0007399000000000, -0.0002358500000000 ] - [ 0.0005790100000000, -0.0006312600000000, -0.0000243200000000 ] - [ -0.0022124600000000, 0.0018871800000000, 0.0019648600000000 ] - [ 0.0001648000000000, -0.0006148500000000, 0.0000344100000000 ] - [ 0.0001773600000000, -0.0006186300000000, 0.0023029400000000 ] - [ -0.0022103200000000, 0.0074570700000000, -0.0048670300000000 ] - [ 0.0006495800000000, 0.0007339200000000, -0.0002360100000000 ] - [ 0.0002129400000000, 0.0001711800000000, 0.0002959000000000 ] - [ 0.0002124300000000, 0.0001717200000000, -0.0006171800000000 ] - [ 0.0006472000000000, 0.0007602400000000, 0.0001237800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011980900000000, 0.0001412800000000, -0.0003501300000000 ] - [ 0.0029533200000000, -0.0018553200000000, -0.0021747800000000 ] - [ -0.0001304600000000, -0.0000152500000000, 0.0002050100000000 ] - [ 0.0001516100000000, 0.0002505900000000, 0.0002474400000000 ] - [ 0.0000390500000000, 0.0002577400000000, -0.0001845300000000 ] - [ -0.0001944600000000, 0.0005343300000000, -0.0009188100000000 ] - [ 0.0000517200000000, -0.0002848400000000, -0.0002934200000000 ] - [ -0.0000206100000000, -0.0003688600000000, -0.0005025400000000 ] - [ -0.0018553200000000, 0.0029533200000000, -0.0021747800000000 ] - [ 0.0002505900000000, 0.0001516100000000, 0.0002474400000000 ] - [ 0.0001412800000000, -0.0011980900000000, -0.0003501300000000 ] - [ -0.0000152500000000, -0.0001304600000000, 0.0002050100000000 ] - [ 0.0005343300000000, -0.0001944600000000, -0.0009188100000000 ] - [ -0.0003688600000000, -0.0000206100000000, -0.0005025400000000 ] - [ 0.0002577400000000, 0.0000390500000000, -0.0001845300000000 ] - [ -0.0002848400000000, 0.0000517200000000, -0.0002934200000000 ] - [ 0.0012766900000000, 0.0012766900000000, -0.0011099000000000 ] - [ -0.0006822100000000, 0.0002547000000000, -0.0003695900000000 ] - [ 0.0002547000000000, -0.0006822100000000, -0.0003695900000000 ] - [ -0.0003329300000000, -0.0003329300000000, -0.0003338300000000 ] - [ -0.0001148400000000, -0.0001148400000000, -0.0016305400000000 ] - [ 0.0001345800000000, -0.0000626600000000, -0.0002581200000000 ] - [ -0.0000626600000000, 0.0001345800000000, -0.0002581200000000 ] - [ 0.0000672400000000, 0.0000672400000000, -0.0000924900000000 ] - [ -0.0005537400000000, 0.0006190900000000, 0.0004990500000000 ] - [ -0.0021964600000000, -0.0021964600000000, 0.0046150300000000 ] - [ -0.0009339400000000, -0.0009339400000000, 0.0000052900000000 ] - [ 0.0006190900000000, -0.0005537400000000, 0.0004990500000000 ] - [ 0.0000155200000000, 0.0000033200000000, -0.0002173900000000 ] - [ -0.0000200000000000, -0.0000200000000000, -0.0006237100000000 ] - [ -0.0000047200000000, -0.0000047200000000, 0.0000182400000000 ] - [ 0.0000033200000000, 0.0000155200000000, -0.0002173900000000 ] - [ 0.0028552600000000, 0.0007476700000000, 0.0123504500000000 ] - [ -0.0016347100000000, 0.0001393400000000, 0.0025462800000000 ] - [ 0.0024967600000000, -0.0028657800000000, 0.0044497300000000 ] - [ -0.0016817100000000, 0.0001481300000000, 0.0013544900000000 ] - [ -0.0002679000000000, 0.0001782000000000, -0.0016086500000000 ] - [ 0.0002588400000000, 0.0000571100000000, -0.0012008100000000 ] - [ -0.0000245400000000, -0.0001736700000000, -0.0011100200000000 ] - [ 0.0000384900000000, -0.0000631000000000, -0.0008544200000000 ] - [ -0.0028657800000000, 0.0024967600000000, 0.0044497300000000 ] - [ 0.0007476700000000, 0.0028552600000000, 0.0123504500000000 ] - [ 0.0001481300000000, -0.0016817100000000, 0.0013544900000000 ] - [ 0.0001393400000000, -0.0016347100000000, 0.0025462800000000 ] - [ -0.0001736700000000, -0.0000245400000000, -0.0011100200000000 ] - [ 0.0001782000000000, -0.0002679000000000, -0.0016086500000000 ] - [ -0.0000631000000000, 0.0000384900000000, -0.0008544200000000 ] - [ 0.0000571100000000, 0.0002588400000000, -0.0012008100000000 ] - [ 0.0029141200000000, 0.0017952200000000, 0.0000236400000000 ] - [ -0.0077206700000000, -0.0077206700000000, -0.0020359700000000 ] - [ -0.0009679400000000, -0.0009679400000000, 0.0010275500000000 ] - [ 0.0017952200000000, 0.0029141200000000, 0.0000236400000000 ] - [ -0.0006494600000000, 0.0004290100000000, -0.0001318400000000 ] - [ 0.0005822000000000, 0.0005822000000000, -0.0022798800000000 ] - [ -0.0004809300000000, -0.0004809300000000, -0.0001316900000000 ] - [ 0.0004290100000000, -0.0006494600000000, -0.0001318400000000 ] - [ 0.0093793200000000, 0.0093793200000000, 0.0484588600000000 ] - [ -0.0018800900000000, 0.0000544800000000, 0.0007986100000000 ] - [ 0.0000544800000000, -0.0018800900000000, 0.0007986100000000 ] - [ -0.0003378000000000, -0.0003378000000000, 0.0003658100000000 ] - [ 0.0001374700000000, 0.0001374700000000, -0.0019381600000000 ] - [ -0.0001420600000000, 0.0001060200000000, -0.0016189000000000 ] - [ 0.0001060200000000, -0.0001420600000000, -0.0016189000000000 ] - [ -0.0001076200000000, -0.0001076200000000, -0.0014984400000000 ] - [ -0.0261434800000000, -0.0261434800000000, -0.0629826400000000 ] - [ 0.0014949600000000, 0.0000146600000000, -0.0003922000000000 ] - [ 0.0000146600000000, 0.0014949600000000, -0.0003922000000000 ] - [ 0.0007790500000000, 0.0007790500000000, -0.0003616600000000 ] - [ 0.0005887700000000, 0.0005887700000000, 0.0007741000000000 ] - [ 0.0006385100000000, 0.0006055800000000, 0.0004663100000000 ] - [ 0.0006055800000000, 0.0006385100000000, 0.0004663100000000 ] - [ 0.0006543200000000, 0.0006543200000000, 0.0003498100000000 ] - [ -0.0001450900000000, 0.0032973200000000, -0.0002068800000000 ] - [ -0.0011756100000000, 0.0007534800000000, -0.0005774000000000 ] - [ -0.0017696300000000, -0.0018398000000000, -0.0002035900000000 ] - [ 0.0003817500000000, 0.0009703400000000, -0.0005792200000000 ] - [ -0.0001899600000000, -0.0001173400000000, 0.0007083400000000 ] - [ -0.0003081200000000, 0.0002577000000000, 0.0003219700000000 ] - [ -0.0007182400000000, 0.0008913700000000, 0.0007086000000000 ] - [ -0.0002935300000000, 0.0004724400000000, 0.0003191700000000 ] - [ 0.0005093400000000, 0.0002316100000000, -0.0036306800000000 ] - [ 0.0006205000000000, -0.0002380000000000, -0.0006126800000000 ] - [ -0.0042164400000000, 0.0037068700000000, -0.0119266200000000 ] - [ 0.0021661400000000, -0.0007046800000000, -0.0001579600000000 ] - [ 0.0005409500000000, -0.0005576700000000, 0.0006546100000000 ] - [ 0.0005975700000000, -0.0006073200000000, 0.0004385200000000 ] - [ 0.0006495300000000, -0.0006647100000000, 0.0005626000000000 ] - [ 0.0006929900000000, -0.0006516200000000, 0.0003724800000000 ] - [ 0.0049537600000000, 0.0049537600000000, 0.0186673600000000 ] - [ -0.0006622900000000, -0.0017982700000000, -0.0011312600000000 ] - [ -0.0017982700000000, -0.0006622900000000, -0.0011312600000000 ] - [ 0.0000349100000000, 0.0000349100000000, 0.0001729700000000 ] - [ -0.0004221900000000, -0.0004221900000000, 0.0011398000000000 ] - [ -0.0003179300000000, -0.0004380500000000, 0.0003621200000000 ] - [ -0.0004380500000000, -0.0003179300000000, 0.0003621200000000 ] - [ -0.0002872400000000, -0.0002872400000000, 0.0002942100000000 ] - [ 0.0037068700000000, -0.0042164400000000, -0.0119266200000000 ] - [ 0.0002316100000000, 0.0005093400000000, -0.0036306800000000 ] - [ -0.0007046800000000, 0.0021661400000000, -0.0001579600000000 ] - [ -0.0002380000000000, 0.0006205000000000, -0.0006126800000000 ] - [ -0.0006647100000000, 0.0006495300000000, 0.0005626000000000 ] - [ -0.0005576700000000, 0.0005409500000000, 0.0006546100000000 ] - [ -0.0006516200000000, 0.0006929900000000, 0.0003724800000000 ] - [ -0.0006073200000000, 0.0005975700000000, 0.0004385200000000 ] - [ 0.0072511500000000, 0.0072511500000000, 0.0048152900000000 ] - [ -0.0002168200000000, 0.0000617700000000, -0.0013724600000000 ] - [ 0.0000617700000000, -0.0002168200000000, -0.0013724600000000 ] - [ -0.0000403700000000, -0.0000403700000000, -0.0010401300000000 ] - [ -0.0003497300000000, -0.0003497300000000, 0.0012700000000000 ] - [ 0.0002528000000000, -0.0001291200000000, 0.0008550300000000 ] - [ -0.0001291200000000, 0.0002528000000000, 0.0008550300000000 ] - [ 0.0001465600000000, 0.0001465600000000, 0.0007212900000000 ] - [ -0.0001306100000000, -0.0001125300000000, 0.0011184600000000 ] - [ 0.0005114500000000, 0.0005114500000000, 0.0030774500000000 ] - [ 0.0000579200000000, 0.0000579200000000, 0.0000944700000000 ] - [ -0.0001125300000000, -0.0001306100000000, 0.0011184600000000 ] - [ 0.0005490500000000, -0.0003227800000000, 0.0006300400000000 ] - [ -0.0015433600000000, -0.0015433600000000, 0.0037076200000000 ] - [ 0.0004129200000000, 0.0004129200000000, 0.0008770100000000 ] - [ -0.0003227800000000, 0.0005490500000000, 0.0006300400000000 ] - [ -0.0010008700000000, 0.0009239700000000, -0.0024671300000000 ] - [ -0.0004167700000000, -0.0004167700000000, -0.0011649700000000 ] - [ 0.0102579100000000, 0.0102579100000000, -0.0100982900000000 ] - [ 0.0009239700000000, -0.0010008700000000, -0.0024671300000000 ] - [ -0.0006011900000000, -0.0006283900000000, 0.0005059000000000 ] - [ -0.0005357200000000, -0.0005357200000000, 0.0005993100000000 ] - [ -0.0007191400000000, -0.0007191400000000, 0.0004487900000000 ] - [ -0.0006283900000000, -0.0006011900000000, 0.0005059000000000 ] - [ -0.0018398000000000, -0.0017696300000000, -0.0002035900000000 ] - [ 0.0032973200000000, -0.0001450900000000, -0.0002068800000000 ] - [ 0.0009703400000000, 0.0003817500000000, -0.0005792200000000 ] - [ 0.0007534800000000, -0.0011756100000000, -0.0005774000000000 ] - [ 0.0008913700000000, -0.0007182400000000, 0.0007086000000000 ] - [ -0.0001173400000000, -0.0001899600000000, 0.0007083400000000 ] - [ 0.0004724400000000, -0.0002935300000000, 0.0003191700000000 ] - [ 0.0002577000000000, -0.0003081200000000, 0.0003219700000000 ] - [ -0.0043912600000000, 0.0024769600000000, 0.0032774100000000 ] - [ 0.0028125400000000, 0.0028125400000000, -0.0019134500000000 ] - [ 0.0005322800000000, 0.0005322800000000, -0.0019093000000000 ] - [ 0.0024769600000000, -0.0043912600000000, 0.0032774100000000 ] - [ 0.0006204800000000, 0.0002577600000000, 0.0004410100000000 ] - [ -0.0001189000000000, -0.0001189000000000, 0.0006576200000000 ] - [ 0.0007937500000000, 0.0007937500000000, 0.0006567800000000 ] - [ 0.0002577600000000, 0.0006204800000000, 0.0004410100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011948000000000, -0.0001403300000000, 0.0003428600000000 ] - [ -0.0029576600000000, 0.0018613900000000, 0.0021640800000000 ] - [ 0.0001298100000000, 0.0000131800000000, -0.0002059000000000 ] - [ -0.0001500300000000, -0.0002518300000000, -0.0002492000000000 ] - [ -0.0000379600000000, -0.0002562300000000, 0.0001847300000000 ] - [ 0.0001917400000000, -0.0005278200000000, 0.0009137500000000 ] - [ -0.0000511100000000, 0.0002836900000000, 0.0002930500000000 ] - [ 0.0000205000000000, 0.0003649600000000, 0.0005003300000000 ] - [ 0.0018613900000000, -0.0029576600000000, 0.0021640800000000 ] - [ -0.0002518300000000, -0.0001500300000000, -0.0002492000000000 ] - [ -0.0001403300000000, 0.0011948000000000, 0.0003428600000000 ] - [ 0.0000131800000000, 0.0001298100000000, -0.0002059000000000 ] - [ -0.0005278200000000, 0.0001917400000000, 0.0009137500000000 ] - [ 0.0003649600000000, 0.0000205000000000, 0.0005003300000000 ] - [ -0.0002562300000000, -0.0000379600000000, 0.0001847300000000 ] - [ 0.0002836900000000, -0.0000511100000000, 0.0002930500000000 ] - [ -0.0012641300000000, -0.0012641300000000, 0.0007681500000000 ] - [ 0.0006791700000000, -0.0002505400000000, 0.0000339100000000 ] - [ -0.0002505400000000, 0.0006791700000000, 0.0000339100000000 ] - [ 0.0003319300000000, 0.0003319300000000, -0.0000020600000000 ] - [ 0.0001180600000000, 0.0001180600000000, 0.0012937500000000 ] - [ -0.0001343500000000, 0.0000651800000000, -0.0000756400000000 ] - [ 0.0000651800000000, -0.0001343500000000, -0.0000756400000000 ] - [ -0.0000669600000000, -0.0000669600000000, -0.0002418900000000 ] - [ 0.0005467300000000, -0.0006107400000000, -0.0001713400000000 ] - [ 0.0022525500000000, 0.0022525500000000, -0.0042713300000000 ] - [ 0.0009255900000000, 0.0009255900000000, 0.0003251600000000 ] - [ -0.0006107400000000, 0.0005467300000000, -0.0001713400000000 ] - [ -0.0000164500000000, -0.0000053900000000, 0.0005520000000000 ] - [ 0.0000180800000000, 0.0000180800000000, 0.0009536200000000 ] - [ 0.0000034000000000, 0.0000034000000000, 0.0003166500000000 ] - [ -0.0000053900000000, -0.0000164500000000, 0.0005520000000000 ] - [ -0.0031368300000000, -0.0003655900000000, -0.0120608500000000 ] - [ 0.0016226800000000, -0.0001315500000000, -0.0025298700000000 ] - [ -0.0025013800000000, 0.0028413400000000, -0.0044129300000000 ] - [ 0.0016741000000000, -0.0001491100000000, -0.0013546900000000 ] - [ 0.0002698100000000, -0.0001810600000000, 0.0016091300000000 ] - [ -0.0002600100000000, -0.0000571800000000, 0.0012041100000000 ] - [ 0.0000290700000000, 0.0001754100000000, 0.0011081600000000 ] - [ -0.0000418500000000, 0.0000638900000000, 0.0008520800000000 ] - [ 0.0028413400000000, -0.0025013800000000, -0.0044129300000000 ] - [ -0.0003655900000000, -0.0031368300000000, -0.0120608500000000 ] - [ -0.0001491100000000, 0.0016741000000000, -0.0013546900000000 ] - [ -0.0001315500000000, 0.0016226800000000, -0.0025298700000000 ] - [ 0.0001754100000000, 0.0000290700000000, 0.0011081600000000 ] - [ -0.0001810600000000, 0.0002698100000000, 0.0016091300000000 ] - [ 0.0000638900000000, -0.0000418500000000, 0.0008520800000000 ] - [ -0.0000571800000000, -0.0002600100000000, 0.0012041100000000 ] - [ -0.0029003800000000, -0.0017975700000000, 0.0010833000000000 ] - [ 0.0076533100000000, 0.0076533100000000, 0.0031280900000000 ] - [ 0.0009678600000000, 0.0009678600000000, 0.0000698700000000 ] - [ -0.0017975700000000, -0.0029003800000000, 0.0010833000000000 ] - [ 0.0006509300000000, -0.0004312100000000, 0.0012093100000000 ] - [ -0.0005854600000000, -0.0005854600000000, 0.0033842400000000 ] - [ 0.0004829000000000, 0.0004829000000000, 0.0012170700000000 ] - [ -0.0004312100000000, 0.0006509300000000, 0.0012093100000000 ] - [ -0.0096343000000000, -0.0096343000000000, -0.0495242200000000 ] - [ 0.0018736300000000, -0.0000743000000000, -0.0018960500000000 ] - [ -0.0000743000000000, 0.0018736300000000, -0.0018960500000000 ] - [ 0.0003386900000000, 0.0003386900000000, -0.0014578800000000 ] - [ -0.0001328100000000, -0.0001328100000000, 0.0008401300000000 ] - [ 0.0001414400000000, -0.0001093300000000, 0.0005238300000000 ] - [ -0.0001093300000000, 0.0001414400000000, 0.0005238300000000 ] - [ 0.0001078400000000, 0.0001078400000000, 0.0004006000000000 ] - [ 0.0272035100000000, 0.0272035100000000, 0.0621011000000000 ] - [ -0.0004700300000000, 0.0010010800000000, 0.0003663200000000 ] - [ 0.0010010800000000, -0.0004700300000000, 0.0003663200000000 ] - [ 0.0002350700000000, 0.0002350700000000, 0.0003385100000000 ] - [ 0.0004258900000000, 0.0004258900000000, -0.0007936500000000 ] - [ 0.0003809600000000, 0.0004130200000000, -0.0004827500000000 ] - [ 0.0004130200000000, 0.0003809600000000, -0.0004827500000000 ] - [ 0.0003646200000000, 0.0003646200000000, -0.0003696900000000 ] - [ -0.0008781600000000, -0.0022618600000000, 0.0002184100000000 ] - [ 0.0001587700000000, 0.0002650200000000, 0.0005889700000000 ] - [ 0.0007477000000000, 0.0028423800000000, 0.0002207700000000 ] - [ -0.0013964600000000, 0.0000572600000000, 0.0005877300000000 ] - [ -0.0008225200000000, 0.0011298400000000, -0.0006833900000000 ] - [ -0.0007051000000000, 0.0007516700000000, -0.0002978400000000 ] - [ -0.0002933400000000, 0.0001223500000000, -0.0006832200000000 ] - [ -0.0007221100000000, 0.0005447100000000, -0.0003001500000000 ] - [ 0.0005176600000000, -0.0012771700000000, 0.0035967600000000 ] - [ 0.0003963200000000, -0.0007759200000000, 0.0005855800000000 ] - [ 0.0052397900000000, -0.0045393100000000, 0.0118891700000000 ] - [ -0.0011483500000000, -0.0003060900000000, 0.0001351400000000 ] - [ 0.0004785500000000, -0.0004617400000000, -0.0006670800000000 ] - [ 0.0004205100000000, -0.0004100100000000, -0.0004560700000000 ] - [ 0.0003648800000000, -0.0003479600000000, -0.0005821400000000 ] - [ 0.0003255600000000, -0.0003681500000000, -0.0003911600000000 ] - [ -0.0058936900000000, -0.0058936900000000, -0.0183187400000000 ] - [ -0.0003514300000000, 0.0007722200000000, 0.0011434000000000 ] - [ 0.0007722200000000, -0.0003514300000000, 0.0011434000000000 ] - [ -0.0010511000000000, -0.0010511000000000, -0.0001555000000000 ] - [ -0.0005943300000000, -0.0005943300000000, -0.0011141700000000 ] - [ -0.0006943300000000, -0.0005737900000000, -0.0003369100000000 ] - [ -0.0005737900000000, -0.0006943300000000, -0.0003369100000000 ] - [ -0.0007311600000000, -0.0007311600000000, -0.0002717800000000 ] - [ -0.0045393100000000, 0.0052397900000000, 0.0118891700000000 ] - [ -0.0012771700000000, 0.0005176600000000, 0.0035967600000000 ] - [ -0.0003060900000000, -0.0011483500000000, 0.0001351400000000 ] - [ -0.0007759200000000, 0.0003963200000000, 0.0005855800000000 ] - [ -0.0003479600000000, 0.0003648800000000, -0.0005821400000000 ] - [ -0.0004617400000000, 0.0004785500000000, -0.0006670800000000 ] - [ -0.0003681500000000, 0.0003255600000000, -0.0003911600000000 ] - [ -0.0004100100000000, 0.0004205100000000, -0.0004560700000000 ] - [ -0.0073695900000000, -0.0073695900000000, -0.0052269100000000 ] - [ 0.0002161100000000, -0.0000593000000000, 0.0009449100000000 ] - [ -0.0000593000000000, 0.0002161100000000, 0.0009449100000000 ] - [ 0.0000375800000000, 0.0000375800000000, 0.0006058800000000 ] - [ 0.0003477300000000, 0.0003477300000000, -0.0017004600000000 ] - [ -0.0002518500000000, 0.0001274800000000, -0.0012867200000000 ] - [ 0.0001274800000000, -0.0002518500000000, -0.0012867200000000 ] - [ -0.0001450400000000, -0.0001450400000000, -0.0011463100000000 ] - [ 0.0001314200000000, 0.0001122700000000, -0.0007005700000000 ] - [ -0.0005056700000000, -0.0005056700000000, -0.0026290700000000 ] - [ -0.0000573100000000, -0.0000573100000000, 0.0003330600000000 ] - [ 0.0001122700000000, 0.0001314200000000, -0.0007005700000000 ] - [ -0.0005494900000000, 0.0003210200000000, -0.0001723100000000 ] - [ 0.0015527600000000, 0.0015527600000000, -0.0032909800000000 ] - [ -0.0004116800000000, -0.0004116800000000, -0.0004270500000000 ] - [ 0.0003210200000000, -0.0005494900000000, -0.0001723100000000 ] - [ -0.0000150500000000, -0.0019329500000000, 0.0024284200000000 ] - [ -0.0005998800000000, -0.0005998800000000, 0.0011409500000000 ] - [ -0.0112879400000000, -0.0112879400000000, 0.0100599000000000 ] - [ -0.0019329500000000, -0.0000150500000000, 0.0024284200000000 ] - [ -0.0004180300000000, -0.0003891800000000, -0.0005233600000000 ] - [ -0.0004817500000000, -0.0004817500000000, -0.0006113900000000 ] - [ -0.0002945400000000, -0.0002945400000000, -0.0004652300000000 ] - [ -0.0003891800000000, -0.0004180300000000, -0.0005233600000000 ] - [ 0.0028423800000000, 0.0007477000000000, 0.0002207700000000 ] - [ -0.0022618600000000, -0.0008781600000000, 0.0002184100000000 ] - [ 0.0000572600000000, -0.0013964600000000, 0.0005877300000000 ] - [ 0.0002650200000000, 0.0001587700000000, 0.0005889700000000 ] - [ 0.0001223500000000, -0.0002933400000000, -0.0006832200000000 ] - [ 0.0011298400000000, -0.0008225200000000, -0.0006833900000000 ] - [ 0.0005447100000000, -0.0007221100000000, -0.0003001500000000 ] - [ 0.0007516700000000, -0.0007051000000000, -0.0002978400000000 ] - [ 0.0053922900000000, -0.0014549500000000, -0.0032429000000000 ] - [ -0.0017733600000000, -0.0017733600000000, 0.0019088800000000 ] - [ 0.0004903700000000, 0.0004903700000000, 0.0019127300000000 ] - [ -0.0014549500000000, 0.0053922900000000, -0.0032429000000000 ] - [ 0.0003931200000000, 0.0007522300000000, -0.0004211000000000 ] - [ 0.0011325000000000, 0.0011325000000000, -0.0006357100000000 ] - [ 0.0002232600000000, 0.0002232600000000, -0.0006364200000000 ] - [ 0.0007522300000000, 0.0003931200000000, -0.0004211000000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001721900000000, 0.0000000000000000, -0.0001932600000000 ] - [ 0.0000712900000000, 0.0000000000000000, 0.0001622700000000 ] - [ 0.0000053300000000, 0.0000000000000000, 0.0001150000000000 ] - [ 0.0000078000000000, 0.0000000000000000, -0.0001191000000000 ] - [ -0.0000120100000000, 0.0000000000000000, 0.0000202600000000 ] - [ -0.0000113200000000, 0.0000000000000000, -0.0000169700000000 ] - [ 0.0000018800000000, 0.0000000000000000, 0.0000010500000000 ] - [ 0.0000025100000000, 0.0000000000000000, 0.0000011700000000 ] - [ 0.0021852600000000, -0.0000023000000000, -0.0000064600000000 ] - [ -0.0006281900000000, -0.0000020200000000, -0.0000015500000000 ] - [ 0.0021852600000000, 0.0000023000000000, -0.0000064600000000 ] - [ -0.0006281900000000, 0.0000020200000000, -0.0000015500000000 ] - [ 0.0000714400000000, -0.0000002800000000, 0.0000014100000000 ] - [ -0.0000610400000000, -0.0000003000000000, 0.0000014300000000 ] - [ 0.0000714400000000, 0.0000002800000000, 0.0000014100000000 ] - [ -0.0000610400000000, 0.0000003000000000, 0.0000014300000000 ] - [ 0.0001745300000000, 0.0000000000000000, -0.0001649600000000 ] - [ -0.0000887200000000, 0.0000000000000000, -0.0001660400000000 ] - [ 0.0000401900000000, 0.0000000000000000, -0.0001668000000000 ] - [ -0.0000474100000000, 0.0000000000000000, -0.0001667500000000 ] - [ 0.0030996300000000, 0.0000000000000000, -0.0001201800000000 ] - [ -0.0008910800000000, 0.0000000000000000, -0.0001647100000000 ] - [ 0.0003348800000000, 0.0000000000000000, -0.0001688500000000 ] - [ -0.0003329000000000, 0.0000000000000000, -0.0001674800000000 ] - [ -0.0002699600000000, 0.0006206400000000, 0.0006386200000000 ] - [ -0.0002622300000000, -0.0006201300000000, -0.0003157700000000 ] - [ -0.0002699600000000, -0.0006206400000000, 0.0006386200000000 ] - [ -0.0002622300000000, 0.0006201300000000, -0.0003157700000000 ] - [ -0.0000063100000000, 0.0000191800000000, 0.0001138400000000 ] - [ -0.0000056900000000, -0.0000199200000000, 0.0002245700000000 ] - [ -0.0000063100000000, -0.0000191800000000, 0.0001138400000000 ] - [ -0.0000056900000000, 0.0000199200000000, 0.0002245700000000 ] - [ 0.0012961800000000, 0.0000157900000000, 0.0000139400000000 ] - [ -0.0004583000000000, -0.0000002800000000, -0.0000048000000000 ] - [ 0.0012961800000000, -0.0000157900000000, 0.0000139400000000 ] - [ -0.0004583000000000, 0.0000002800000000, -0.0000048000000000 ] - [ 0.0015104300000000, -0.0000025300000000, 0.0000063400000000 ] - [ -0.0011023100000000, -0.0000021100000000, 0.0000061800000000 ] - [ 0.0015104300000000, 0.0000025300000000, 0.0000063400000000 ] - [ -0.0011023100000000, 0.0000021100000000, 0.0000061800000000 ] - [ -0.0014640600000000, 0.0000000000000000, 0.0013928600000000 ] - [ -0.0014259000000000, 0.0000000000000000, -0.0013761900000000 ] - [ 0.0000078100000000, 0.0000000000000000, 0.0000417100000000 ] - [ 0.0000159300000000, 0.0000000000000000, -0.0000469700000000 ] - [ -0.0003719300000000, 0.0000000000000000, -0.0014549000000000 ] - [ -0.0003706600000000, 0.0000000000000000, 0.0014715900000000 ] - [ -0.0000021300000000, 0.0000000000000000, -0.0006412400000000 ] - [ -0.0000025200000000, 0.0000000000000000, 0.0006515700000000 ] - [ -0.0001359500000000, 0.0003877900000000, 0.0006199900000000 ] - [ -0.0001271700000000, -0.0003834500000000, 0.0004831900000000 ] - [ -0.0001359500000000, -0.0003877900000000, 0.0006199900000000 ] - [ -0.0001271700000000, 0.0003834500000000, 0.0004831900000000 ] - [ -0.0008184100000000, 0.0016320500000000, -0.0009734000000000 ] - [ -0.0008212900000000, -0.0016461500000000, 0.0020856600000000 ] - [ -0.0008184100000000, -0.0016320500000000, -0.0009734000000000 ] - [ -0.0008212900000000, 0.0016461500000000, 0.0020856600000000 ] - [ 0.0362230900000000, 0.0000000000000000, -0.0011772700000000 ] - [ -0.0024419600000000, 0.0000000000000000, -0.0005692500000000 ] - [ 0.0004840500000000, 0.0000000000000000, -0.0005551800000000 ] - [ -0.0004750000000000, 0.0000000000000000, -0.0005534100000000 ] - [ 0.0008027400000000, 0.0000000000000000, -0.0005451500000000 ] - [ -0.0006566900000000, 0.0000000000000000, -0.0005443700000000 ] - [ 0.0003818600000000, 0.0000000000000000, -0.0005473600000000 ] - [ -0.0004070000000000, 0.0000000000000000, -0.0005450800000000 ] - [ -0.0024508900000000, -0.0005071500000000, 0.0073043200000000 ] - [ 0.0014138100000000, 0.0005507500000000, -0.0002265400000000 ] - [ 0.0003148600000000, 0.0004132300000000, 0.0000453300000000 ] - [ 0.0006950700000000, 0.0006045300000000, -0.0000546600000000 ] - [ 0.0001312200000000, 0.0004603700000000, -0.0003668200000000 ] - [ 0.0008477300000000, 0.0005045300000000, 0.0002337300000000 ] - [ 0.0002805500000000, 0.0005230100000000, -0.0001432100000000 ] - [ 0.0007308200000000, 0.0005065100000000, 0.0001296200000000 ] - [ -0.0006928900000000, 0.0005532400000000, -0.0000999300000000 ] - [ -0.0004064400000000, 0.0004325800000000, 0.0000723500000000 ] - [ -0.0004360900000000, 0.0001951800000000, 0.0005187900000000 ] - [ -0.0003680000000000, 0.0006512600000000, -0.0001165600000000 ] - [ -0.0010054100000000, 0.0010298400000000, -0.0003039500000000 ] - [ 0.0000943700000000, 0.0000471200000000, 0.0004284800000000 ] - [ -0.0004782900000000, -0.0005204100000000, -0.0015345200000000 ] - [ 0.0001818300000000, 0.0006534800000000, 0.0005635300000000 ] - [ 0.0003148600000000, -0.0004132300000000, 0.0000453300000000 ] - [ 0.0006950700000000, -0.0006045300000000, -0.0000546600000000 ] - [ -0.0024508900000000, 0.0005071500000000, 0.0073043200000000 ] - [ 0.0014138100000000, -0.0005507500000000, -0.0002265400000000 ] - [ 0.0002805500000000, -0.0005230100000000, -0.0001432100000000 ] - [ 0.0007308200000000, -0.0005065100000000, 0.0001296200000000 ] - [ 0.0001312200000000, -0.0004603700000000, -0.0003668200000000 ] - [ 0.0008477300000000, -0.0005045300000000, 0.0002337300000000 ] - [ -0.0004360900000000, -0.0001951800000000, 0.0005187900000000 ] - [ -0.0003680000000000, -0.0006512600000000, -0.0001165600000000 ] - [ -0.0006928900000000, -0.0005532400000000, -0.0000999300000000 ] - [ -0.0004064400000000, -0.0004325800000000, 0.0000723500000000 ] - [ -0.0004782900000000, 0.0005204100000000, -0.0015345200000000 ] - [ 0.0001818300000000, -0.0006534800000000, 0.0005635300000000 ] - [ -0.0010054100000000, -0.0010298400000000, -0.0003039500000000 ] - [ 0.0000943700000000, -0.0000471200000000, 0.0004284800000000 ] - [ -0.0033713400000000, 0.0014663200000000, -0.0073143200000000 ] - [ 0.0003903200000000, 0.0004704600000000, 0.0002074200000000 ] - [ -0.0006951900000000, 0.0006042700000000, -0.0000765300000000 ] - [ -0.0003149600000000, 0.0004057800000000, 0.0000238300000000 ] - [ -0.0008822900000000, 0.0005509700000000, 0.0003317400000000 ] - [ -0.0001620400000000, 0.0005068700000000, -0.0002700800000000 ] - [ -0.0007368800000000, 0.0004930500000000, 0.0001122500000000 ] - [ -0.0002843800000000, 0.0005092000000000, -0.0001623700000000 ] - [ -0.0334343000000000, 0.0000000000000000, 0.0003405500000000 ] - [ 0.0025743500000000, 0.0000000000000000, -0.0001952700000000 ] - [ -0.0001930200000000, 0.0000000000000000, -0.0002079400000000 ] - [ 0.0002320300000000, 0.0000000000000000, -0.0002106300000000 ] - [ -0.0000855700000000, 0.0000000000000000, -0.0002194600000000 ] - [ 0.0000647000000000, 0.0000000000000000, -0.0002175200000000 ] - [ -0.0000345900000000, 0.0000000000000000, -0.0002251300000000 ] - [ 0.0000385400000000, 0.0000000000000000, -0.0002165600000000 ] - [ 0.0000085900000000, -0.0000296500000000, 0.0001459700000000 ] - [ 0.0000104000000000, 0.0000278700000000, 0.0002678500000000 ] - [ 0.0000085900000000, 0.0000296500000000, 0.0001459700000000 ] - [ 0.0000104000000000, -0.0000278700000000, 0.0002678500000000 ] - [ 0.0005010500000000, -0.0013870800000000, 0.0012731300000000 ] - [ 0.0005040000000000, 0.0014009700000000, -0.0008386200000000 ] - [ 0.0005010500000000, 0.0013870800000000, 0.0012731300000000 ] - [ 0.0005040000000000, -0.0014009700000000, -0.0008386200000000 ] - [ -0.0006951900000000, -0.0006042700000000, -0.0000765300000000 ] - [ -0.0003149600000000, -0.0004057800000000, 0.0000238300000000 ] - [ -0.0033713400000000, -0.0014663200000000, -0.0073143200000000 ] - [ 0.0003903200000000, -0.0004704600000000, 0.0002074200000000 ] - [ -0.0007368800000000, -0.0004930500000000, 0.0001122500000000 ] - [ -0.0002843800000000, -0.0005092000000000, -0.0001623700000000 ] - [ -0.0008822900000000, -0.0005509700000000, 0.0003317400000000 ] - [ -0.0001620400000000, -0.0005068700000000, -0.0002700800000000 ] - [ 0.0005828800000000, -0.0008249500000000, -0.0004990600000000 ] - [ 0.0006429100000000, -0.0003681800000000, 0.0001449700000000 ] - [ 0.0003261100000000, -0.0004582500000000, 0.0001230300000000 ] - [ 0.0006074700000000, -0.0005803000000000, -0.0000437100000000 ] - [ 0.0005304300000000, -0.0015232900000000, 0.0015601500000000 ] - [ 0.0011924500000000, -0.0003519600000000, -0.0005359900000000 ] - [ 0.0000050800000000, 0.0000186100000000, 0.0003369500000000 ] - [ 0.0011055900000000, -0.0009641300000000, -0.0003968100000000 ] - [ 0.0003261100000000, 0.0004582500000000, 0.0001230300000000 ] - [ 0.0006074700000000, 0.0005803000000000, -0.0000437100000000 ] - [ 0.0005828800000000, 0.0008249500000000, -0.0004990600000000 ] - [ 0.0006429100000000, 0.0003681800000000, 0.0001449700000000 ] - [ 0.0000050800000000, -0.0000186100000000, 0.0003369500000000 ] - [ 0.0011055900000000, 0.0009641300000000, -0.0003968100000000 ] - [ 0.0005304300000000, 0.0015232900000000, 0.0015601500000000 ] - [ 0.0011924500000000, 0.0003519600000000, -0.0005359900000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0038237500000000, 0.0000000000000000, 0.0038039100000000 ] - [ 0.0038237500000000, 0.0000000000000000, 0.0038039100000000 ] - [ -0.0000695100000000, 0.0000000000000000, 0.0011698900000000 ] - [ 0.0000695100000000, 0.0000000000000000, 0.0011698900000000 ] - [ 0.0000235100000000, 0.0000000000000000, -0.0011426800000000 ] - [ -0.0000235100000000, 0.0000000000000000, -0.0011426800000000 ] - [ 0.0000097400000000, 0.0000000000000000, -0.0009453800000000 ] - [ -0.0000097400000000, 0.0000000000000000, -0.0009453800000000 ] - [ 0.0000000000000000, 0.0038237500000000, 0.0038039100000000 ] - [ 0.0000000000000000, 0.0000695100000000, 0.0011698900000000 ] - [ 0.0000000000000000, -0.0038237500000000, 0.0038039100000000 ] - [ 0.0000000000000000, -0.0000695100000000, 0.0011698900000000 ] - [ 0.0000000000000000, -0.0000235100000000, -0.0011426800000000 ] - [ 0.0000000000000000, -0.0000097400000000, -0.0009453800000000 ] - [ 0.0000000000000000, 0.0000235100000000, -0.0011426800000000 ] - [ 0.0000000000000000, 0.0000097400000000, -0.0009453800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016315600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009223700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009223700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007608700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0116364400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002898000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002898000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004340100000000 ] - [ 0.0011306200000000, -0.0011306200000000, 0.0022165300000000 ] - [ -0.0011306200000000, -0.0011306200000000, 0.0022165300000000 ] - [ 0.0011306200000000, 0.0011306200000000, 0.0022165300000000 ] - [ -0.0011306200000000, 0.0011306200000000, 0.0022165300000000 ] - [ -0.0000826000000000, 0.0000826000000000, -0.0007754300000000 ] - [ 0.0000826000000000, 0.0000826000000000, -0.0007754300000000 ] - [ -0.0000826000000000, -0.0000826000000000, -0.0007754300000000 ] - [ 0.0000826000000000, -0.0000826000000000, -0.0007754300000000 ] - [ 0.0000000000000000, -0.0077595200000000, -0.0057106500000000 ] - [ 0.0000000000000000, -0.0009465300000000, 0.0005704500000000 ] - [ 0.0000000000000000, 0.0077595200000000, -0.0057106500000000 ] - [ 0.0000000000000000, 0.0009465300000000, 0.0005704500000000 ] - [ 0.0000000000000000, 0.0020133500000000, -0.0035894700000000 ] - [ 0.0000000000000000, 0.0003351700000000, -0.0017529300000000 ] - [ 0.0000000000000000, -0.0020133500000000, -0.0035894700000000 ] - [ 0.0000000000000000, -0.0003351700000000, -0.0017529300000000 ] - [ 0.0077595200000000, 0.0000000000000000, -0.0057106500000000 ] - [ -0.0077595200000000, 0.0000000000000000, -0.0057106500000000 ] - [ 0.0009465300000000, 0.0000000000000000, 0.0005704500000000 ] - [ -0.0009465300000000, 0.0000000000000000, 0.0005704500000000 ] - [ -0.0020133500000000, 0.0000000000000000, -0.0035894700000000 ] - [ 0.0020133500000000, 0.0000000000000000, -0.0035894700000000 ] - [ -0.0003351700000000, 0.0000000000000000, -0.0017529300000000 ] - [ 0.0003351700000000, 0.0000000000000000, -0.0017529300000000 ] - [ 0.0017673400000000, -0.0017673400000000, -0.0019583600000000 ] - [ -0.0017673400000000, -0.0017673400000000, -0.0019583600000000 ] - [ 0.0017673400000000, 0.0017673400000000, -0.0019583600000000 ] - [ -0.0017673400000000, 0.0017673400000000, -0.0019583600000000 ] - [ -0.0039582600000000, 0.0039582600000000, 0.0014275700000000 ] - [ 0.0039582600000000, 0.0039582600000000, 0.0014275700000000 ] - [ -0.0039582600000000, -0.0039582600000000, 0.0014275700000000 ] - [ 0.0039582600000000, -0.0039582600000000, 0.0014275700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.2749120700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046016100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046016100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020574500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036075300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028863800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028863800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026572300000000 ] - [ 0.0167276200000000, 0.0167276200000000, 0.0049867100000000 ] - [ -0.0013317800000000, 0.0003724400000000, -0.0011789700000000 ] - [ 0.0003724400000000, -0.0013317800000000, -0.0011789700000000 ] - [ 0.0000697400000000, 0.0000697400000000, -0.0008418200000000 ] - [ 0.0007574500000000, 0.0007574500000000, 0.0014754800000000 ] - [ 0.0009485200000000, 0.0005795300000000, 0.0010598900000000 ] - [ 0.0005795300000000, 0.0009485200000000, 0.0010598900000000 ] - [ 0.0007390000000000, 0.0007390000000000, 0.0009236000000000 ] - [ 0.0005123100000000, 0.0013208100000000, 0.0009253900000000 ] - [ -0.0010451700000000, 0.0010451700000000, -0.0001071700000000 ] - [ 0.0006981400000000, -0.0006981400000000, 0.0028762200000000 ] - [ -0.0013208100000000, -0.0005123100000000, 0.0009253900000000 ] - [ -0.0006250900000000, -0.0007122900000000, 0.0004160600000000 ] - [ 0.0004001400000000, -0.0004001400000000, 0.0006692100000000 ] - [ -0.0044515000000000, 0.0044515000000000, 0.0035147800000000 ] - [ 0.0007122900000000, 0.0006250900000000, 0.0004160600000000 ] - [ 0.0003724400000000, 0.0013317800000000, -0.0011789700000000 ] - [ 0.0000697400000000, -0.0000697400000000, -0.0008418200000000 ] - [ 0.0167276200000000, -0.0167276200000000, 0.0049867100000000 ] - [ -0.0013317800000000, -0.0003724400000000, -0.0011789700000000 ] - [ 0.0005795300000000, -0.0009485200000000, 0.0010598900000000 ] - [ 0.0007390000000000, -0.0007390000000000, 0.0009236000000000 ] - [ 0.0007574500000000, -0.0007574500000000, 0.0014754800000000 ] - [ 0.0009485200000000, -0.0005795300000000, 0.0010598900000000 ] - [ 0.0006981400000000, 0.0006981400000000, 0.0028762200000000 ] - [ -0.0013208100000000, 0.0005123100000000, 0.0009253900000000 ] - [ 0.0005123100000000, -0.0013208100000000, 0.0009253900000000 ] - [ -0.0010451700000000, -0.0010451700000000, -0.0001071700000000 ] - [ -0.0044515000000000, -0.0044515000000000, 0.0035147800000000 ] - [ 0.0007122900000000, -0.0006250900000000, 0.0004160600000000 ] - [ -0.0006250900000000, 0.0007122900000000, 0.0004160600000000 ] - [ 0.0004001400000000, 0.0004001400000000, 0.0006692100000000 ] - [ -0.0167276200000000, 0.0167276200000000, 0.0049867100000000 ] - [ 0.0013317800000000, 0.0003724400000000, -0.0011789700000000 ] - [ -0.0003724400000000, -0.0013317800000000, -0.0011789700000000 ] - [ -0.0000697400000000, 0.0000697400000000, -0.0008418200000000 ] - [ -0.0007574500000000, 0.0007574500000000, 0.0014754800000000 ] - [ -0.0009485200000000, 0.0005795300000000, 0.0010598900000000 ] - [ -0.0005795300000000, 0.0009485200000000, 0.0010598900000000 ] - [ -0.0007390000000000, 0.0007390000000000, 0.0009236000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3189415400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050176900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0050176900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028745200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027873900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022077200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022077200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019314600000000 ] - [ -0.0000593800000000, 0.0000593800000000, 0.0027210200000000 ] - [ 0.0000593800000000, 0.0000593800000000, 0.0027210200000000 ] - [ -0.0000593800000000, -0.0000593800000000, 0.0027210200000000 ] - [ 0.0000593800000000, -0.0000593800000000, 0.0027210200000000 ] - [ 0.0010619200000000, -0.0010619200000000, -0.0019339500000000 ] - [ -0.0010619200000000, -0.0010619200000000, -0.0019339500000000 ] - [ 0.0010619200000000, 0.0010619200000000, -0.0019339500000000 ] - [ -0.0010619200000000, 0.0010619200000000, -0.0019339500000000 ] - [ -0.0003724400000000, 0.0013317800000000, -0.0011789700000000 ] - [ -0.0000697400000000, -0.0000697400000000, -0.0008418200000000 ] - [ -0.0167276200000000, -0.0167276200000000, 0.0049867100000000 ] - [ 0.0013317800000000, -0.0003724400000000, -0.0011789700000000 ] - [ -0.0005795300000000, -0.0009485200000000, 0.0010598900000000 ] - [ -0.0007390000000000, -0.0007390000000000, 0.0009236000000000 ] - [ -0.0007574500000000, -0.0007574500000000, 0.0014754800000000 ] - [ -0.0009485200000000, -0.0005795300000000, 0.0010598900000000 ] - [ -0.0006981400000000, 0.0006981400000000, 0.0028762200000000 ] - [ 0.0013208100000000, 0.0005123100000000, 0.0009253900000000 ] - [ -0.0005123100000000, -0.0013208100000000, 0.0009253900000000 ] - [ 0.0010451700000000, -0.0010451700000000, -0.0001071700000000 ] - [ 0.0044515000000000, -0.0044515000000000, 0.0035147800000000 ] - [ -0.0007122900000000, -0.0006250900000000, 0.0004160600000000 ] - [ 0.0006250900000000, 0.0007122900000000, 0.0004160600000000 ] - [ -0.0004001400000000, 0.0004001400000000, 0.0006692100000000 ] - [ -0.0005123100000000, 0.0013208100000000, 0.0009253900000000 ] - [ 0.0010451700000000, 0.0010451700000000, -0.0001071700000000 ] - [ -0.0006981400000000, -0.0006981400000000, 0.0028762200000000 ] - [ 0.0013208100000000, -0.0005123100000000, 0.0009253900000000 ] - [ 0.0006250900000000, -0.0007122900000000, 0.0004160600000000 ] - [ -0.0004001400000000, -0.0004001400000000, 0.0006692100000000 ] - [ 0.0044515000000000, 0.0044515000000000, 0.0035147800000000 ] - [ -0.0007122900000000, 0.0006250900000000, 0.0004160600000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0037558700000000, 0.0000000000000000, -0.0038097900000000 ] - [ -0.0037558700000000, 0.0000000000000000, -0.0038097900000000 ] - [ 0.0000665500000000, 0.0000000000000000, -0.0011625600000000 ] - [ -0.0000665500000000, 0.0000000000000000, -0.0011625600000000 ] - [ -0.0000222800000000, 0.0000000000000000, 0.0011365500000000 ] - [ 0.0000222800000000, 0.0000000000000000, 0.0011365500000000 ] - [ -0.0000095100000000, 0.0000000000000000, 0.0009398900000000 ] - [ 0.0000095100000000, 0.0000000000000000, 0.0009398900000000 ] - [ 0.0000000000000000, -0.0037558700000000, -0.0038097900000000 ] - [ 0.0000000000000000, -0.0000665500000000, -0.0011625600000000 ] - [ 0.0000000000000000, 0.0037558700000000, -0.0038097900000000 ] - [ 0.0000000000000000, 0.0000665500000000, -0.0011625600000000 ] - [ 0.0000000000000000, 0.0000222800000000, 0.0011365500000000 ] - [ 0.0000000000000000, 0.0000095100000000, 0.0009398900000000 ] - [ 0.0000000000000000, -0.0000222800000000, 0.0011365500000000 ] - [ 0.0000000000000000, -0.0000095100000000, 0.0009398900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012948800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005889000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005889000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004286600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0132819400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006205100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006205100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007597300000000 ] - [ -0.0011296200000000, 0.0011296200000000, -0.0018729300000000 ] - [ 0.0011296200000000, 0.0011296200000000, -0.0018729300000000 ] - [ -0.0011296200000000, -0.0011296200000000, -0.0018729300000000 ] - [ 0.0011296200000000, -0.0011296200000000, -0.0018729300000000 ] - [ 0.0000827400000000, -0.0000827400000000, 0.0011027500000000 ] - [ -0.0000827400000000, -0.0000827400000000, 0.0011027500000000 ] - [ 0.0000827400000000, 0.0000827400000000, 0.0011027500000000 ] - [ -0.0000827400000000, 0.0000827400000000, 0.0011027500000000 ] - [ 0.0000000000000000, 0.0076999700000000, 0.0056723200000000 ] - [ 0.0000000000000000, 0.0009426700000000, -0.0005665400000000 ] - [ 0.0000000000000000, -0.0076999700000000, 0.0056723200000000 ] - [ 0.0000000000000000, -0.0009426700000000, -0.0005665400000000 ] - [ 0.0000000000000000, -0.0020140600000000, 0.0035777200000000 ] - [ 0.0000000000000000, -0.0003343800000000, 0.0017441100000000 ] - [ 0.0000000000000000, 0.0020140600000000, 0.0035777200000000 ] - [ 0.0000000000000000, 0.0003343800000000, 0.0017441100000000 ] - [ -0.0076999700000000, 0.0000000000000000, 0.0056723200000000 ] - [ 0.0076999700000000, 0.0000000000000000, 0.0056723200000000 ] - [ -0.0009426700000000, 0.0000000000000000, -0.0005665400000000 ] - [ 0.0009426700000000, 0.0000000000000000, -0.0005665400000000 ] - [ 0.0020140600000000, 0.0000000000000000, 0.0035777200000000 ] - [ -0.0020140600000000, 0.0000000000000000, 0.0035777200000000 ] - [ 0.0003343800000000, 0.0000000000000000, 0.0017441100000000 ] - [ -0.0003343800000000, 0.0000000000000000, 0.0017441100000000 ] - [ -0.0017498000000000, 0.0017498000000000, 0.0030351600000000 ] - [ 0.0017498000000000, 0.0017498000000000, 0.0030351600000000 ] - [ -0.0017498000000000, -0.0017498000000000, 0.0030351600000000 ] - [ 0.0017498000000000, -0.0017498000000000, 0.0030351600000000 ] - [ 0.0039521000000000, -0.0039521000000000, -0.0003678300000000 ] - [ -0.0039521000000000, -0.0039521000000000, -0.0003678300000000 ] - [ 0.0039521000000000, 0.0039521000000000, -0.0003678300000000 ] - [ -0.0039521000000000, 0.0039521000000000, -0.0003678300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.2609813600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056460000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056460000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0031182600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025086500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017856000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017856000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015573000000000 ] - [ -0.0154629000000000, -0.0154629000000000, -0.0050533500000000 ] - [ 0.0023298900000000, 0.0006373900000000, 0.0011449600000000 ] - [ 0.0006373900000000, 0.0023298900000000, 0.0011449600000000 ] - [ 0.0009379200000000, 0.0009379200000000, 0.0008118200000000 ] - [ 0.0002549000000000, 0.0002549000000000, -0.0014916800000000 ] - [ 0.0000657200000000, 0.0004345900000000, -0.0010748300000000 ] - [ 0.0004345900000000, 0.0000657200000000, -0.0010748300000000 ] - [ 0.0002747600000000, 0.0002747600000000, -0.0009389300000000 ] - [ -0.0015222400000000, -0.0003015800000000, -0.0009002900000000 ] - [ 0.0000278500000000, -0.0000278500000000, 0.0001252600000000 ] - [ -0.0017029600000000, 0.0017029600000000, -0.0028367000000000 ] - [ 0.0003015800000000, 0.0015222400000000, -0.0009002900000000 ] - [ -0.0003858600000000, 0.0017184200000000, -0.0003849000000000 ] - [ -0.0014053200000000, 0.0014053200000000, -0.0006386200000000 ] - [ 0.0034431000000000, -0.0034431000000000, -0.0034804600000000 ] - [ -0.0017184200000000, 0.0003858600000000, -0.0003849000000000 ] - [ 0.0006373900000000, -0.0023298900000000, 0.0011449600000000 ] - [ 0.0009379200000000, -0.0009379200000000, 0.0008118200000000 ] - [ -0.0154629000000000, 0.0154629000000000, -0.0050533500000000 ] - [ 0.0023298900000000, -0.0006373900000000, 0.0011449600000000 ] - [ 0.0004345900000000, -0.0000657200000000, -0.0010748300000000 ] - [ 0.0002747600000000, -0.0002747600000000, -0.0009389300000000 ] - [ 0.0002549000000000, -0.0002549000000000, -0.0014916800000000 ] - [ 0.0000657200000000, -0.0004345900000000, -0.0010748300000000 ] - [ -0.0017029600000000, -0.0017029600000000, -0.0028367000000000 ] - [ 0.0003015800000000, -0.0015222400000000, -0.0009002900000000 ] - [ -0.0015222400000000, 0.0003015800000000, -0.0009002900000000 ] - [ 0.0000278500000000, 0.0000278500000000, 0.0001252600000000 ] - [ 0.0034431000000000, 0.0034431000000000, -0.0034804600000000 ] - [ -0.0017184200000000, -0.0003858600000000, -0.0003849000000000 ] - [ -0.0003858600000000, -0.0017184200000000, -0.0003849000000000 ] - [ -0.0014053200000000, -0.0014053200000000, -0.0006386200000000 ] - [ 0.0154629000000000, -0.0154629000000000, -0.0050533500000000 ] - [ -0.0023298900000000, 0.0006373900000000, 0.0011449600000000 ] - [ -0.0006373900000000, 0.0023298900000000, 0.0011449600000000 ] - [ -0.0009379200000000, 0.0009379200000000, 0.0008118200000000 ] - [ -0.0002549000000000, 0.0002549000000000, -0.0014916800000000 ] - [ -0.0000657200000000, 0.0004345900000000, -0.0010748300000000 ] - [ -0.0004345900000000, 0.0000657200000000, -0.0010748300000000 ] - [ -0.0002747600000000, 0.0002747600000000, -0.0009389300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.3050093600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045328200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045328200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024074400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0032291300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026418700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0026418700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023655200000000 ] - [ 0.0000594100000000, -0.0000594100000000, -0.0022680800000000 ] - [ -0.0000594100000000, -0.0000594100000000, -0.0022680800000000 ] - [ 0.0000594100000000, 0.0000594100000000, -0.0022680800000000 ] - [ -0.0000594100000000, 0.0000594100000000, -0.0022680800000000 ] - [ -0.0010480000000000, 0.0010480000000000, 0.0024049800000000 ] - [ 0.0010480000000000, 0.0010480000000000, 0.0024049800000000 ] - [ -0.0010480000000000, -0.0010480000000000, 0.0024049800000000 ] - [ 0.0010480000000000, -0.0010480000000000, 0.0024049800000000 ] - [ -0.0006373900000000, -0.0023298900000000, 0.0011449600000000 ] - [ -0.0009379200000000, -0.0009379200000000, 0.0008118200000000 ] - [ 0.0154629000000000, 0.0154629000000000, -0.0050533500000000 ] - [ -0.0023298900000000, -0.0006373900000000, 0.0011449600000000 ] - [ -0.0004345900000000, -0.0000657200000000, -0.0010748300000000 ] - [ -0.0002747600000000, -0.0002747600000000, -0.0009389300000000 ] - [ -0.0002549000000000, -0.0002549000000000, -0.0014916800000000 ] - [ -0.0000657200000000, -0.0004345900000000, -0.0010748300000000 ] - [ 0.0017029600000000, -0.0017029600000000, -0.0028367000000000 ] - [ -0.0003015800000000, -0.0015222400000000, -0.0009002900000000 ] - [ 0.0015222400000000, 0.0003015800000000, -0.0009002900000000 ] - [ -0.0000278500000000, 0.0000278500000000, 0.0001252600000000 ] - [ -0.0034431000000000, 0.0034431000000000, -0.0034804600000000 ] - [ 0.0017184200000000, -0.0003858600000000, -0.0003849000000000 ] - [ 0.0003858600000000, -0.0017184200000000, -0.0003849000000000 ] - [ 0.0014053200000000, -0.0014053200000000, -0.0006386200000000 ] - [ 0.0015222400000000, -0.0003015800000000, -0.0009002900000000 ] - [ -0.0000278500000000, -0.0000278500000000, 0.0001252600000000 ] - [ 0.0017029600000000, 0.0017029600000000, -0.0028367000000000 ] - [ -0.0003015800000000, 0.0015222400000000, -0.0009002900000000 ] - [ 0.0003858600000000, 0.0017184200000000, -0.0003849000000000 ] - [ 0.0014053200000000, 0.0014053200000000, -0.0006386200000000 ] - [ -0.0034431000000000, -0.0034431000000000, -0.0034804600000000 ] - [ 0.0017184200000000, 0.0003858600000000, -0.0003849000000000 ]